Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_toluene.com Output=isavuconazole_2113413_APF_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4242.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= 4244. 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 24-Mar-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=toluene) ---------------------------------------------------------------------- 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=13,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3226 1062. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 945 574. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53339101 A.U. after 19 cycles NFock= 19 Conv=0.72D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04069 -24.76159 -24.76121 -19.24134 -14.46694 Alpha occ. eigenvalues -- -14.40657 -14.39664 -14.38199 -14.36464 -10.32957 Alpha occ. eigenvalues -- -10.31687 -10.30685 -10.30143 -10.29445 -10.28981 Alpha occ. eigenvalues -- -10.27923 -10.27852 -10.27576 -10.27547 -10.26568 Alpha occ. eigenvalues -- -10.26344 -10.25960 -10.25706 -10.25347 -10.25181 Alpha occ. eigenvalues -- -10.25006 -10.24376 -10.23440 -10.22920 -10.21585 Alpha occ. eigenvalues -- -8.05598 -6.00234 -5.99866 -5.99630 -1.24995 Alpha occ. eigenvalues -- -1.24497 -1.11062 -1.09772 -1.02285 -0.93750 Alpha occ. eigenvalues -- -0.93329 -0.91064 -0.89650 -0.87087 -0.85643 Alpha occ. eigenvalues -- -0.85514 -0.82877 -0.79677 -0.79504 -0.77124 Alpha occ. eigenvalues -- -0.76443 -0.73922 -0.69117 -0.67993 -0.65382 Alpha occ. eigenvalues -- -0.65065 -0.63634 -0.63082 -0.62027 -0.60985 Alpha occ. eigenvalues -- -0.59542 -0.58626 -0.56960 -0.56168 -0.55382 Alpha occ. eigenvalues -- -0.54351 -0.53433 -0.52069 -0.51617 -0.50854 Alpha occ. eigenvalues -- -0.49511 -0.48503 -0.48211 -0.47613 -0.47404 Alpha occ. eigenvalues -- -0.46730 -0.46031 -0.45777 -0.45077 -0.44943 Alpha occ. eigenvalues -- -0.44259 -0.43831 -0.43319 -0.42861 -0.42550 Alpha occ. eigenvalues -- -0.41991 -0.40290 -0.40028 -0.38985 -0.38588 Alpha occ. eigenvalues -- -0.38044 -0.37871 -0.37554 -0.36437 -0.35105 Alpha occ. eigenvalues -- -0.34291 -0.33687 -0.33421 -0.32666 -0.31883 Alpha occ. eigenvalues -- -0.30385 -0.29323 -0.29135 -0.27967 -0.27272 Alpha occ. eigenvalues -- -0.26858 -0.24880 -0.19656 Alpha virt. eigenvalues -- -0.16029 -0.07914 -0.03192 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0.57128 0.57295 0.57388 Alpha virt. eigenvalues -- 0.58298 0.58855 0.59074 0.59617 0.59638 Alpha virt. eigenvalues -- 0.60122 0.61108 0.61861 0.62168 0.62295 Alpha virt. eigenvalues -- 0.63603 0.64108 0.64810 0.65328 0.66052 Alpha virt. eigenvalues -- 0.66113 0.66392 0.66646 0.67128 0.68115 Alpha virt. eigenvalues -- 0.70218 0.70303 0.70610 0.71320 0.72046 Alpha virt. eigenvalues -- 0.72310 0.72686 0.73626 0.74435 0.75463 Alpha virt. eigenvalues -- 0.75878 0.76807 0.77176 0.77486 0.78149 Alpha virt. eigenvalues -- 0.78503 0.78791 0.79438 0.79995 0.80569 Alpha virt. eigenvalues -- 0.81716 0.82215 0.82820 0.82877 0.83359 Alpha virt. eigenvalues -- 0.84173 0.84527 0.85434 0.85744 0.86380 Alpha virt. eigenvalues -- 0.86718 0.87478 0.87869 0.88311 0.88637 Alpha virt. eigenvalues -- 0.89589 0.89903 0.90361 0.91070 0.92214 Alpha virt. eigenvalues -- 0.92643 0.93710 0.94142 0.94830 0.95854 Alpha virt. eigenvalues -- 0.96654 0.97726 0.98598 0.99190 1.00440 Alpha virt. eigenvalues -- 1.01011 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F 0.000000 -0.000000 -0.000000 -0.000688 0.000001 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017536 4 O 0.000000 0.000000 0.004153 0.008159 -0.000000 0.002709 5 H 0.000000 0.000000 -0.000151 0.000510 -0.000000 -0.000032 6 N 0.000000 -0.042103 -0.030401 0.000013 0.000000 -0.000000 7 N 0.000000 -0.048933 0.002936 -0.000050 -0.000000 -0.000007 8 N 0.000000 0.005514 -0.043075 0.000151 -0.000000 0.000026 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000820 10 N 0.879240 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404514 0.005834 -0.000011 0.000000 -0.000000 12 C 0.000000 0.006172 0.391375 0.000692 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.002200 -0.000740 0.000001 -0.001276 14 C 0.000000 0.000003 -0.000272 -0.009169 0.000012 -0.024339 15 C -0.000000 0.000003 0.000092 -0.043560 0.000521 -0.009143 16 C 0.000000 0.000005 0.000043 0.358872 0.005052 -0.000225 17 C -0.000000 0.000001 0.000000 -0.017007 -0.042904 0.000010 18 C -0.000000 0.000000 0.000000 0.006077 0.367183 -0.000016 19 C -0.000000 0.000000 0.000000 0.000112 -0.031333 0.000194 20 C 0.000000 -0.000000 -0.000004 0.003391 0.002746 -0.000073 21 C -0.000000 -0.000000 0.000035 0.000598 0.000003 0.350931 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.027214 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000052 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000414 25 C 0.001089 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005189 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041303 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242865 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041338 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004762 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.682683 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.514898 -0.000108 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000108 0.487046 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.536787 -0.000130 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000130 0.538450 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.476728 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000203 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005273 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005473 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000022 -0.000095 -0.000001 -0.000000 0.000507 43 H 0.000000 0.000006 0.001048 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.027821 -0.000002 -0.000000 -0.000000 0.000097 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012103 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002863 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000205 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000169 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004873 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028759 9 N 0.003931 0.000014 0.000001 -0.000003 0.015994 0.000002 10 N 0.000000 -0.000000 0.000546 0.000512 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000089 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003853 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.373839 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029443 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006003 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000064 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000088 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001094 21 C -0.000080 0.000000 0.000000 -0.000000 -0.000037 -0.000664 22 C 0.002543 -0.000002 -0.000000 0.000000 -0.000322 0.000148 23 C 0.360197 0.004384 0.000005 0.000001 0.000589 0.000000 24 C -0.006450 -0.010507 -0.000166 -0.000160 -0.011403 0.000000 25 C -0.004766 -0.035718 0.002609 0.002749 -0.037986 0.000000 26 C 0.002340 0.372244 -0.028634 0.000497 0.004396 0.000000 27 C 0.000070 -0.031198 0.379054 0.003946 0.000450 -0.000000 28 C 0.000001 0.003356 -0.037677 -0.038878 0.003346 0.000000 29 C 0.000001 0.000513 0.003873 0.379912 -0.032791 0.000000 30 C -0.000181 0.004462 0.000546 -0.028337 0.376920 -0.000000 31 C 0.000000 -0.000203 -0.005273 -0.005473 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000095 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000507 37 H 0.458001 0.002530 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002530 0.543703 -0.004258 0.000015 -0.000133 0.000000 39 H -0.000002 -0.004258 0.518121 -0.000133 0.000014 0.000000 40 H 0.000000 0.000015 -0.000133 0.516900 -0.003995 0.000000 41 H -0.000008 -0.000133 0.000014 -0.003995 0.511487 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487617 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017729 43 1 S 0.001003 2 F -0.000000 3 F 0.000127 4 O -0.001511 5 H -0.000301 6 N 0.000114 7 N 0.002587 8 N -0.037175 9 N -0.000025 10 N 0.000000 11 C -0.000219 12 C -0.000811 13 C 0.385541 14 C -0.041508 15 C 0.005934 16 C 0.000013 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000013 21 C -0.002275 22 C 0.001081 23 C -0.000002 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001048 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 -0.017729 43 H 0.518504 Mulliken charges: 1 1 S 0.379035 2 F -0.293286 3 F -0.301408 4 O -0.562407 5 H 0.347769 6 N -0.498124 7 N -0.276063 8 N -0.300305 9 N -0.500262 10 N -0.507591 11 C 0.191796 12 C 0.281011 13 C -0.072038 14 C 0.150493 15 C -0.013647 16 C -0.228777 17 C 0.354988 18 C -0.216846 19 C -0.131335 20 C 0.321600 21 C -0.093377 22 C 0.049823 23 C -0.370547 24 C 0.291521 25 C 0.053974 26 C -0.151877 27 C -0.114657 28 C 0.052287 29 C -0.108923 30 C -0.133883 31 C 0.277939 32 H 0.160185 33 H 0.179241 34 H 0.156055 35 H 0.160406 36 H 0.207809 37 H 0.209696 38 H 0.150801 39 H 0.171373 40 H 0.172447 41 H 0.173476 42 H 0.196147 43 H 0.185481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.379035 2 F -0.293286 3 F -0.301408 4 O -0.214637 6 N -0.498124 7 N -0.276063 8 N -0.300305 9 N -0.500262 10 N -0.507591 11 C 0.351981 12 C 0.460252 13 C 0.309589 14 C 0.150493 15 C -0.013647 16 C -0.072722 17 C 0.354988 18 C -0.056441 19 C -0.131335 20 C 0.321600 21 C 0.114432 22 C 0.049823 23 C -0.160851 24 C 0.291521 25 C 0.053974 26 C -0.001076 27 C 0.056716 28 C 0.052287 29 C 0.063523 30 C 0.039594 31 C 0.277939 Electronic spatial extent (au): = 101929.1181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1111 Y= -6.7928 Z= 3.3891 Tot= 7.5921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6465 YY= -274.9291 ZZ= -209.0772 XY= -8.3180 XZ= 29.9733 YZ= -43.5991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.9044 YY= -52.3781 ZZ= 13.4737 XY= -8.3180 XZ= 29.9733 YZ= -43.5991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1154.4539 YYY= -5142.2643 ZZZ= -5315.5509 XYY= -501.7858 XXY= -1394.1783 XXZ= -1174.8757 XZZ= -18.0626 YZZ= -2386.8419 YYZ= -1983.5238 XYZ= 155.5123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7807.3694 YYYY= -75089.8687 ZZZZ= -109958.0636 XXXY= -8331.9926 XXXZ= -5498.7197 YYYX= -9772.0984 YYYZ= -36611.1644 ZZZX= -1742.9791 ZZZY= -51537.5034 XXYY= -12292.9182 XXZZ= -12648.1098 YYZZ= -35398.5330 XXYZ= -9127.2228 YYXZ= -1106.5068 ZZXY= -460.9771 N-N= 2.800969924459D+03 E-N=-9.707135042444D+03 KE= 1.741021439222D+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 -0.000759784 0.000981355 0.002322492 2 9 -0.000846734 -0.001298890 -0.001380543 3 9 0.001535327 0.001202047 0.001350235 4 8 -0.003207860 0.001077828 -0.000155815 5 1 0.003155361 -0.000273071 -0.000199500 6 7 0.000181744 0.000862651 -0.001228569 7 7 0.000017052 -0.001223913 0.000003831 8 7 -0.000242607 -0.001142824 -0.001096836 9 7 -0.000188904 0.000313993 0.000975587 10 7 -0.000110825 0.000165041 0.000400275 11 6 0.000575091 0.001128422 -0.002373938 12 6 -0.000779210 -0.000060266 0.003395255 13 6 0.000689228 0.000432298 0.002185644 14 6 -0.000689409 -0.002706079 -0.000476357 15 6 0.000938217 0.000410502 0.001054495 16 6 0.000359653 -0.000913629 -0.000864412 17 6 0.000660705 0.001743574 0.001684559 18 6 -0.000793471 -0.002524409 -0.000243326 19 6 0.001351707 0.005838412 0.001033684 20 6 -0.003060929 -0.004015807 -0.002899715 21 6 0.000090140 0.000305340 0.000652139 22 6 0.000228681 -0.001569780 -0.001076784 23 6 0.000819146 -0.001724867 -0.002291508 24 6 0.000030500 0.002110206 -0.000419644 25 6 -0.000200991 0.000258432 0.000444796 26 6 0.000222660 -0.001212938 -0.000181039 27 6 -0.000165006 -0.000567894 0.000973129 28 6 0.000235289 -0.000402469 -0.000795184 29 6 -0.000175712 0.001411407 0.000140414 30 6 0.000017033 0.000286992 -0.000162791 31 6 0.000194371 -0.000229689 -0.000710165 32 1 -0.000017441 -0.000007811 0.000140653 33 1 0.000058805 0.000512571 0.000115324 34 1 -0.000226204 0.000261790 0.000603366 35 1 0.000205534 -0.000078275 -0.000094605 36 1 0.000220003 0.000052144 -0.000097482 37 1 0.000172971 0.000103252 -0.000319456 38 1 -0.000174272 0.000522562 0.000262817 39 1 0.000115619 0.000020811 -0.000525159 40 1 0.000117212 -0.000333980 -0.000319495 41 1 -0.000159524 0.000067781 0.000486737 42 1 -0.000082664 -0.000320140 0.000188174 43 1 -0.000310502 0.000537322 -0.000501281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005838412 RMS 0.001227890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003566899 RMS 0.000656791 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01139 0.01177 Eigenvalues --- 0.01356 0.01514 0.01527 0.01545 0.01688 Eigenvalues --- 0.01688 0.01706 0.01783 0.01821 0.01943 Eigenvalues --- 0.02030 0.02067 0.02067 0.02129 0.02133 Eigenvalues --- 0.02137 0.02159 0.02172 0.02172 0.02191 Eigenvalues --- 0.02203 0.02204 0.02206 0.02242 0.02255 Eigenvalues --- 0.02263 0.02310 0.02310 0.02449 0.02463 Eigenvalues --- 0.02509 0.02543 0.04288 0.05506 0.05732 Eigenvalues --- 0.06769 0.07668 0.09483 0.12855 0.15945 Eigenvalues --- 0.15961 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16931 0.17756 0.22000 0.22000 0.22065 Eigenvalues --- 0.22967 0.23133 0.23323 0.23479 0.23661 Eigenvalues --- 0.23973 0.24000 0.24933 0.24946 0.24978 Eigenvalues --- 0.24978 0.24981 0.24987 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25916 0.27535 0.27855 Eigenvalues --- 0.34297 0.34937 0.34947 0.34948 0.35096 Eigenvalues --- 0.35295 0.35354 0.35368 0.35416 0.35432 Eigenvalues --- 0.35522 0.35532 0.35775 0.35790 0.35882 Eigenvalues --- 0.39736 0.40952 0.41606 0.42318 0.42461 Eigenvalues --- 0.43465 0.43919 0.44529 0.45336 0.45362 Eigenvalues --- 0.45944 0.46602 0.46698 0.46784 0.47763 Eigenvalues --- 0.48049 0.49850 0.51582 0.51584 0.53329 Eigenvalues --- 0.53361 0.53829 0.53928 0.55893 0.57151 Eigenvalues --- 0.58472 0.62011 1.26270 RFO step: Lambda=-3.92907239D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02816175 RMS(Int)= 0.00033614 Iteration 2 RMS(Cart)= 0.00052643 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00087 0.00000 -0.00314 -0.00314 3.35902 R2 3.21325 -0.00245 0.00000 -0.00692 -0.00692 3.20633 R3 2.53268 0.00203 0.00000 0.00356 0.00356 2.53624 R4 2.56648 0.00237 0.00000 0.00444 0.00444 2.57092 R5 1.83319 -0.00307 0.00000 -0.00574 -0.00574 1.82744 R6 2.67100 -0.00076 0.00000 -0.00175 -0.00175 2.66925 R7 2.56896 0.00020 0.00000 0.00063 0.00063 2.56959 R8 2.48814 0.00256 0.00000 0.00416 0.00416 2.49229 R9 2.55593 0.00063 0.00000 0.00093 0.00093 2.55686 R10 2.49439 0.00032 0.00000 0.00057 0.00057 2.49496 R11 2.55234 -0.00171 0.00000 -0.00329 -0.00329 2.54906 R12 2.71914 0.00092 0.00000 0.00232 0.00232 2.72146 R13 2.52694 0.00066 0.00000 0.00118 0.00119 2.52813 R14 2.54292 -0.00093 0.00000 -0.00160 -0.00160 2.54132 R15 2.19652 0.00045 0.00000 0.00035 0.00035 2.19687 R16 2.04435 -0.00013 0.00000 -0.00037 -0.00037 2.04398 R17 2.04267 -0.00038 0.00000 -0.00107 -0.00107 2.04160 R18 2.92456 0.00001 0.00000 0.00003 0.00003 2.92459 R19 2.05777 -0.00030 0.00000 -0.00087 -0.00087 2.05690 R20 2.06832 -0.00079 0.00000 -0.00229 -0.00229 2.06604 R21 2.96934 0.00008 0.00000 0.00031 0.00031 2.96965 R22 2.78820 -0.00015 0.00000 -0.00042 -0.00042 2.78778 R23 2.64325 -0.00044 0.00000 -0.00111 -0.00112 2.64214 R24 2.63842 0.00015 0.00000 0.00033 0.00033 2.63875 R25 2.62351 -0.00011 0.00000 -0.00038 -0.00039 2.62312 R26 2.04821 -0.00029 0.00000 -0.00082 -0.00082 2.04738 R27 2.64528 0.00030 0.00000 0.00065 0.00065 2.64593 R28 2.58918 0.00234 0.00000 0.00473 0.00473 2.59391 R29 2.05761 -0.00012 0.00000 -0.00034 -0.00034 2.05727 R30 2.57496 0.00088 0.00000 0.00181 0.00182 2.57677 R31 2.62193 -0.00081 0.00000 -0.00169 -0.00169 2.62024 R32 2.05004 0.00004 0.00000 0.00011 0.00011 2.05016 R33 2.63468 0.00154 0.00000 0.00329 0.00329 2.63798 R34 2.04412 -0.00029 0.00000 -0.00081 -0.00081 2.04331 R35 2.78136 0.00003 0.00000 0.00009 0.00009 2.78145 R36 2.64824 0.00032 0.00000 0.00070 0.00070 2.64894 R37 2.64912 0.00047 0.00000 0.00102 0.00102 2.65014 R38 2.61902 -0.00031 0.00000 -0.00063 -0.00063 2.61839 R39 2.05199 -0.00057 0.00000 -0.00161 -0.00161 2.05038 R40 2.64863 0.00033 0.00000 0.00073 0.00073 2.64937 R41 2.05082 -0.00043 0.00000 -0.00121 -0.00121 2.04960 R42 2.64891 0.00027 0.00000 0.00060 0.00060 2.64951 R43 2.70280 -0.00032 0.00000 -0.00079 -0.00079 2.70201 R44 2.61872 -0.00048 0.00000 -0.00100 -0.00100 2.61771 R45 2.05103 -0.00039 0.00000 -0.00110 -0.00110 2.04994 R46 2.04980 -0.00035 0.00000 -0.00099 -0.00099 2.04880 A1 1.55201 0.00020 0.00000 0.00046 0.00046 1.55247 A2 1.88766 0.00147 0.00000 0.00916 0.00916 1.89682 A3 1.78530 0.00072 0.00000 0.00412 0.00412 1.78942 A4 1.78219 0.00133 0.00000 0.00497 0.00497 1.78717 A5 1.91404 -0.00004 0.00000 -0.00076 -0.00076 1.91328 A6 2.10557 0.00084 0.00000 0.00369 0.00369 2.10926 A7 2.26280 -0.00080 0.00000 -0.00286 -0.00286 2.25994 A8 1.96190 -0.00067 0.00000 -0.00234 -0.00234 1.95956 A9 2.01567 -0.00159 0.00000 -0.00647 -0.00647 2.00920 A10 2.14806 0.00085 0.00000 0.00358 0.00358 2.15165 A11 2.11943 0.00074 0.00000 0.00289 0.00289 2.12232 A12 1.92754 -0.00041 0.00000 -0.00184 -0.00185 1.92569 A13 2.21295 0.00057 0.00000 0.00317 0.00318 2.21612 A14 2.14270 -0.00015 0.00000 -0.00133 -0.00133 2.14137 A15 1.96869 -0.00084 0.00000 -0.00383 -0.00383 1.96487 A16 1.87358 0.00044 0.00000 0.00313 0.00313 1.87671 A17 1.91111 0.00014 0.00000 -0.00025 -0.00025 1.91086 A18 1.91851 0.00013 0.00000 0.00060 0.00060 1.91912 A19 1.87915 0.00032 0.00000 0.00109 0.00109 1.88024 A20 1.91263 -0.00019 0.00000 -0.00076 -0.00076 1.91187 A21 1.83454 0.00003 0.00000 0.00148 0.00149 1.83603 A22 1.94173 0.00004 0.00000 0.00339 0.00339 1.94511 A23 1.95143 0.00065 0.00000 0.00698 0.00699 1.95842 A24 1.92831 0.00015 0.00000 -0.00192 -0.00194 1.92636 A25 1.95608 -0.00074 0.00000 -0.00728 -0.00730 1.94878 A26 1.85374 -0.00012 0.00000 -0.00261 -0.00265 1.85109 A27 2.09089 -0.00006 0.00000 -0.00004 -0.00004 2.09085 A28 2.11717 0.00027 0.00000 0.00126 0.00126 2.11843 A29 2.07333 -0.00021 0.00000 -0.00122 -0.00122 2.07211 A30 2.08784 -0.00055 0.00000 -0.00311 -0.00313 2.08471 A31 2.12868 -0.00003 0.00000 0.00001 -0.00001 2.12867 A32 2.06364 0.00060 0.00000 0.00394 0.00392 2.06757 A33 2.07147 -0.00068 0.00000 -0.00232 -0.00233 2.06914 A34 2.09116 0.00004 0.00000 0.00054 0.00052 2.09169 A35 2.11837 0.00065 0.00000 0.00231 0.00231 2.12068 A36 2.03853 0.00119 0.00000 0.00565 0.00565 2.04418 A37 2.08352 -0.00062 0.00000 -0.00273 -0.00275 2.08077 A38 2.15815 -0.00055 0.00000 -0.00226 -0.00228 2.15588 A39 2.15683 -0.00357 0.00000 -0.01368 -0.01366 2.14317 A40 2.07714 -0.00122 0.00000 -0.00495 -0.00495 2.07219 A41 2.11906 -0.00127 0.00000 -0.00516 -0.00516 2.11390 A42 2.08591 0.00250 0.00000 0.01014 0.01015 2.09606 A43 2.23282 0.00037 0.00000 0.00168 0.00167 2.23450 A44 2.04609 -0.00035 0.00000 -0.00182 -0.00182 2.04427 A45 2.00416 -0.00002 0.00000 0.00024 0.00023 2.00439 A46 1.96393 0.00037 0.00000 0.00150 0.00149 1.96542 A47 2.18896 0.00032 0.00000 0.00120 0.00119 2.19015 A48 2.12930 -0.00070 0.00000 -0.00293 -0.00294 2.12636 A49 1.94528 0.00019 0.00000 0.00067 0.00066 1.94594 A50 2.10203 -0.00033 0.00000 -0.00181 -0.00181 2.10022 A51 2.23580 0.00014 0.00000 0.00110 0.00110 2.23690 A52 2.00157 -0.00009 0.00000 -0.00025 -0.00026 2.00131 A53 2.08922 0.00053 0.00000 0.00206 0.00206 2.09128 A54 2.19232 -0.00043 0.00000 -0.00177 -0.00177 2.19055 A55 2.12703 -0.00072 0.00000 -0.00294 -0.00294 2.12410 A56 2.08094 0.00020 0.00000 0.00073 0.00073 2.08167 A57 2.07522 0.00053 0.00000 0.00220 0.00220 2.07742 A58 2.10845 -0.00034 0.00000 -0.00140 -0.00140 2.10705 A59 2.10348 0.00039 0.00000 0.00208 0.00208 2.10556 A60 2.07123 -0.00005 0.00000 -0.00067 -0.00067 2.07055 A61 2.09237 -0.00039 0.00000 -0.00158 -0.00158 2.09079 A62 2.10196 -0.00014 0.00000 -0.00128 -0.00128 2.10068 A63 2.08886 0.00052 0.00000 0.00285 0.00285 2.09171 A64 2.08964 0.00087 0.00000 0.00362 0.00363 2.09327 A65 2.09481 -0.00035 0.00000 -0.00148 -0.00148 2.09334 A66 2.09873 -0.00052 0.00000 -0.00215 -0.00215 2.09658 A67 2.09374 -0.00060 0.00000 -0.00263 -0.00263 2.09110 A68 2.08823 0.00059 0.00000 0.00309 0.00309 2.09132 A69 2.10121 0.00002 0.00000 -0.00045 -0.00045 2.10076 A70 2.10695 -0.00007 0.00000 -0.00021 -0.00021 2.10673 A71 2.07305 0.00042 0.00000 0.00251 0.00251 2.07556 A72 2.10319 -0.00035 0.00000 -0.00230 -0.00230 2.10089 A73 3.13997 0.00003 0.00000 0.00154 0.00154 3.14152 A74 3.14125 0.00000 0.00000 0.00026 0.00026 3.14151 D1 -0.00381 -0.00008 0.00000 -0.00565 -0.00565 -0.00946 D2 3.09026 -0.00020 0.00000 -0.01142 -0.01143 3.07883 D3 -0.00398 0.00011 0.00000 0.00702 0.00702 0.00304 D4 3.12623 0.00006 0.00000 0.00334 0.00334 3.12956 D5 -2.91536 -0.00015 0.00000 0.00485 0.00486 -2.91050 D6 -0.82793 0.00007 0.00000 0.00524 0.00523 -0.82270 D7 1.24156 0.00037 0.00000 0.00881 0.00882 1.25038 D8 0.00326 -0.00004 0.00000 -0.00148 -0.00148 0.00178 D9 3.13743 -0.00002 0.00000 -0.00065 -0.00065 3.13678 D10 -0.00592 0.00002 0.00000 0.00108 0.00108 -0.00483 D11 3.13374 0.00008 0.00000 0.00293 0.00294 3.13668 D12 -0.00440 -0.00002 0.00000 -0.00046 -0.00046 -0.00486 D13 -3.10779 -0.00002 0.00000 -0.00209 -0.00210 -3.10989 D14 0.00069 0.00004 0.00000 0.00122 0.00122 0.00190 D15 -3.13361 0.00001 0.00000 0.00040 0.00040 -3.13322 D16 0.00688 -0.00001 0.00000 -0.00045 -0.00045 0.00642 D17 -3.13288 -0.00006 0.00000 -0.00222 -0.00222 -3.13510 D18 3.10578 0.00004 0.00000 0.00157 0.00156 3.10734 D19 -0.03398 -0.00001 0.00000 -0.00020 -0.00020 -0.03418 D20 1.78485 0.00001 0.00000 0.00189 0.00189 1.78674 D21 -0.33109 0.00008 0.00000 0.00138 0.00138 -0.32971 D22 -2.40616 -0.00003 0.00000 0.00062 0.00062 -2.40555 D23 -1.31001 -0.00002 0.00000 -0.00021 -0.00021 -1.31022 D24 2.85723 0.00004 0.00000 -0.00072 -0.00071 2.85651 D25 0.78216 -0.00007 0.00000 -0.00148 -0.00148 0.78067 D26 0.01084 0.00003 0.00000 0.00260 0.00259 0.01344 D27 -3.08508 0.00012 0.00000 0.00801 0.00800 -3.07707 D28 -0.01428 0.00006 0.00000 0.00295 0.00295 -0.01133 D29 3.14008 0.00003 0.00000 0.00011 0.00010 3.14018 D30 1.14233 -0.00018 0.00000 -0.01001 -0.01001 1.13232 D31 -0.95401 -0.00032 0.00000 -0.01390 -0.01390 -0.96791 D32 -3.01762 0.00021 0.00000 -0.00468 -0.00468 -3.02230 D33 -3.05064 -0.00009 0.00000 -0.00814 -0.00814 -3.05878 D34 1.13621 -0.00022 0.00000 -0.01203 -0.01203 1.12418 D35 -0.92740 0.00030 0.00000 -0.00281 -0.00281 -0.93021 D36 -0.96816 -0.00005 0.00000 -0.00806 -0.00806 -0.97622 D37 -3.06450 -0.00019 0.00000 -0.01195 -0.01195 -3.07644 D38 1.15508 0.00033 0.00000 -0.00273 -0.00274 1.15235 D39 -0.06835 0.00033 0.00000 0.05174 0.05174 -0.01661 D40 3.13839 0.00033 0.00000 0.05171 0.05171 -3.09309 D41 1.96239 0.00048 0.00000 0.05444 0.05444 2.01683 D42 -1.11406 0.00048 0.00000 0.05441 0.05441 -1.05965 D43 -2.19563 -0.00041 0.00000 0.04289 0.04290 -2.15273 D44 1.01111 -0.00041 0.00000 0.04287 0.04287 1.05397 D45 0.11940 -0.00005 0.00000 0.00330 0.00329 0.12270 D46 -3.00547 -0.00018 0.00000 -0.00454 -0.00454 -3.01001 D47 -1.93535 -0.00003 0.00000 0.00160 0.00162 -1.93373 D48 1.22297 -0.00015 0.00000 -0.00623 -0.00622 1.21675 D49 2.24049 0.00030 0.00000 0.00986 0.00985 2.25034 D50 -0.88438 0.00017 0.00000 0.00202 0.00202 -0.88236 D51 -3.10331 -0.00004 0.00000 -0.00286 -0.00287 -3.10618 D52 -0.04668 0.00023 0.00000 0.00914 0.00914 -0.03754 D53 -0.02523 -0.00002 0.00000 -0.00274 -0.00274 -0.02797 D54 3.03141 0.00025 0.00000 0.00926 0.00926 3.04067 D55 0.06554 0.00001 0.00000 -0.00013 -0.00013 0.06541 D56 -3.12508 0.00005 0.00000 0.00049 0.00049 -3.12459 D57 -3.01155 0.00001 0.00000 -0.00020 -0.00020 -3.01175 D58 0.08102 0.00004 0.00000 0.00042 0.00041 0.08143 D59 -3.13714 -0.00012 0.00000 -0.00535 -0.00533 3.14071 D60 -0.06654 0.00010 0.00000 0.00336 0.00336 -0.06318 D61 0.08625 -0.00035 0.00000 -0.01673 -0.01674 0.06952 D62 -3.12633 -0.00013 0.00000 -0.00803 -0.00804 -3.13437 D63 -3.11421 0.00021 0.00000 0.00816 0.00817 -3.10604 D64 0.10723 -0.00001 0.00000 -0.00064 -0.00064 0.10659 D65 0.09916 0.00002 0.00000 -0.00052 -0.00052 0.09864 D66 -2.96259 -0.00021 0.00000 -0.00933 -0.00933 -2.97192 D67 -0.04212 -0.00006 0.00000 -0.00219 -0.00218 -0.04430 D68 3.01588 0.00018 0.00000 0.00703 0.00704 3.02292 D69 3.04383 0.00010 0.00000 0.00300 0.00299 3.04682 D70 -0.04752 0.00006 0.00000 0.00234 0.00234 -0.04518 D71 0.07647 0.00003 0.00000 0.00068 0.00067 0.07714 D72 -3.11690 -0.00008 0.00000 -0.00548 -0.00548 -3.12238 D73 -3.08151 0.00015 0.00000 0.00833 0.00834 -3.07317 D74 0.00831 0.00004 0.00000 0.00218 0.00219 0.01050 D75 0.01123 -0.00011 0.00000 -0.00731 -0.00731 0.00392 D76 3.13918 -0.00007 0.00000 -0.00424 -0.00424 3.13494 D77 -3.11789 -0.00006 0.00000 -0.00324 -0.00324 -3.12113 D78 0.01007 -0.00001 0.00000 -0.00017 -0.00018 0.00989 D79 -3.04736 0.00001 0.00000 0.00041 0.00041 -3.04695 D80 0.09332 0.00001 0.00000 0.00045 0.00045 0.09376 D81 0.10850 -0.00004 0.00000 -0.00278 -0.00278 0.10571 D82 -3.03401 -0.00003 0.00000 -0.00275 -0.00275 -3.03675 D83 -3.13789 -0.00001 0.00000 -0.00042 -0.00042 -3.13831 D84 0.01312 -0.00003 0.00000 -0.00129 -0.00129 0.01183 D85 0.00460 -0.00001 0.00000 -0.00045 -0.00045 0.00415 D86 -3.12757 -0.00003 0.00000 -0.00132 -0.00132 -3.12889 D87 3.13805 0.00002 0.00000 0.00072 0.00072 3.13878 D88 -0.00296 0.00002 0.00000 0.00088 0.00088 -0.00208 D89 -0.00442 0.00002 0.00000 0.00075 0.00075 -0.00367 D90 3.13775 0.00002 0.00000 0.00091 0.00091 3.13866 D91 -0.00150 -0.00000 0.00000 -0.00015 -0.00015 -0.00164 D92 -3.13986 -0.00001 0.00000 -0.00032 -0.00032 -3.14018 D93 3.13085 0.00002 0.00000 0.00072 0.00072 3.13157 D94 -0.00751 0.00001 0.00000 0.00055 0.00055 -0.00696 D95 -0.00185 0.00001 0.00000 0.00045 0.00045 -0.00140 D96 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D97 3.13653 0.00001 0.00000 0.00062 0.00062 3.13715 D98 -0.00332 0.00001 0.00000 0.00028 0.00028 -0.00304 D99 0.00203 -0.00000 0.00000 -0.00015 -0.00015 0.00188 D100 -3.14030 -0.00001 0.00000 -0.00037 -0.00037 -3.14066 D101 -3.14131 0.00000 0.00000 0.00019 0.00019 -3.14112 D102 -0.00045 -0.00000 0.00000 -0.00003 -0.00003 -0.00048 D103 0.00114 -0.00001 0.00000 -0.00046 -0.00046 0.00068 D104 -3.14105 -0.00001 0.00000 -0.00061 -0.00061 3.14152 D105 -3.13971 -0.00001 0.00000 -0.00024 -0.00024 -3.13995 D106 0.00129 -0.00001 0.00000 -0.00040 -0.00040 0.00089 Item Value Threshold Converged? Maximum Force 0.003567 0.000002 NO RMS Force 0.000657 0.000001 NO Maximum Displacement 0.149149 0.000006 NO RMS Displacement 0.028253 0.000004 NO Predicted change in Energy=-2.000123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187344 5.337244 7.726161 2 9 0 -0.369315 7.435699 1.475036 3 9 0 3.023165 10.166691 4.749150 4 8 0 2.705949 5.928230 5.029074 5 1 0 1.754805 5.755035 5.006773 6 7 0 5.167612 6.087414 1.623806 7 7 0 4.926967 8.145742 2.530245 8 7 0 4.748564 7.188513 3.469699 9 7 0 1.870633 7.709346 8.751178 10 7 0 -0.101934 9.168149 15.948890 11 6 0 5.176118 7.435424 1.445578 12 6 0 4.891467 5.970422 2.908121 13 6 0 4.409921 7.537980 4.825126 14 6 0 2.909620 7.321774 5.137380 15 6 0 2.018152 8.114006 4.114063 16 6 0 1.180471 7.417537 3.237665 17 6 0 0.427977 8.122301 2.308218 18 6 0 0.429985 9.522078 2.275208 19 6 0 1.297740 10.166743 3.121103 20 6 0 2.097839 9.503750 4.004055 21 6 0 2.552033 7.835423 6.473268 22 6 0 2.194015 7.110231 7.599542 23 6 0 1.756112 5.486750 9.360337 24 6 0 1.633221 6.825441 9.736500 25 6 0 1.264518 7.306157 11.077917 26 6 0 1.117779 6.427942 12.160565 27 6 0 0.766214 6.902117 13.414133 28 6 0 0.556080 8.274936 13.605901 29 6 0 0.703831 9.162304 12.530482 30 6 0 1.055034 8.677844 11.281151 31 6 0 0.193190 8.767643 14.898185 32 1 0 5.376771 7.906920 0.493029 33 1 0 4.785889 5.053196 3.469145 34 1 0 1.147610 6.334854 3.214467 35 1 0 -0.289248 10.039783 1.642856 36 1 0 2.557336 8.912030 6.607018 37 1 0 1.598612 4.605259 9.966403 38 1 0 1.285062 5.363219 12.035510 39 1 0 0.655568 6.217451 14.248011 40 1 0 0.541646 10.224264 12.681099 41 1 0 1.171677 9.355860 10.443217 42 1 0 4.672323 8.584476 4.969166 43 1 0 4.986646 6.917822 5.516569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072240 0.000000 3 F 5.734522 5.448584 0.000000 4 O 2.809358 4.935677 4.259523 0.000000 5 H 2.785087 4.450807 4.597588 0.967042 0.000000 6 N 6.832531 5.700664 5.568387 4.204875 4.816866 7 N 6.510817 5.446856 3.554185 4.011786 4.680949 8 N 5.301369 5.498406 3.671994 2.862209 3.657875 9 N 2.603427 7.618037 4.835608 4.210010 4.225318 10 N 9.355742 14.579620 11.670369 11.731311 11.611492 11 C 7.265043 5.545512 4.796729 4.605954 5.216436 12 C 5.561179 5.645936 4.948597 3.045770 3.780130 13 C 4.266039 5.837351 2.973044 2.352958 3.203363 14 C 3.340932 4.917028 2.873529 1.412507 1.950725 15 C 4.559198 3.622784 2.372109 2.467373 2.535947 16 C 5.048564 2.347132 3.638400 2.784648 2.494697 17 C 6.340821 1.342121 4.107637 4.172070 3.827090 18 C 7.093238 2.373211 3.641497 5.067498 4.838100 19 C 6.732163 3.598224 2.372262 4.856790 4.819526 20 C 5.587651 4.093852 1.360473 3.768926 3.895636 21 C 2.818446 5.803135 2.937577 2.397243 2.667245 22 C 1.777515 6.647267 4.260772 2.875153 2.958363 23 C 1.696716 8.396060 6.691063 4.456112 4.361823 24 C 2.561883 8.522579 6.161944 4.910762 4.850863 25 C 3.995309 9.741741 7.164411 6.369058 6.285312 26 C 4.690153 10.835477 8.516914 7.323261 7.213553 27 C 6.068069 12.004839 9.530645 8.661422 8.542646 28 C 6.772179 12.195022 9.386548 9.148275 9.040567 29 C 6.317705 11.240805 8.181518 8.410638 8.325877 30 C 5.007963 9.986571 6.982639 7.026690 6.957033 31 C 8.196475 13.500793 10.628688 10.572396 10.457269 32 H 8.312273 5.848410 5.362890 5.623541 6.174394 33 H 4.995528 6.019047 5.558186 2.743212 3.470497 34 H 4.736207 2.557057 4.533865 2.426225 1.979202 35 H 8.077993 2.610714 4.542823 6.110855 5.818346 36 H 3.764103 6.089506 2.289726 3.378618 3.629251 37 H 2.429216 9.164466 7.757487 5.230072 5.093555 38 H 4.402872 10.888331 8.898617 7.171353 7.055304 39 H 6.756895 12.871807 10.556059 9.448625 9.317866 40 H 7.151412 11.583686 8.311261 9.038451 8.963316 41 H 4.956131 9.299997 6.042173 6.589049 6.546823 42 H 4.931598 6.240733 2.295982 3.305429 4.064365 43 H 3.900848 6.729674 3.872899 2.533480 3.472286 6 7 8 9 10 6 N 0.000000 7 N 2.261915 0.000000 8 N 2.189827 1.353030 0.000000 9 N 8.018738 6.944899 6.037199 0.000000 10 N 15.571354 14.366461 13.534271 7.604353 0.000000 11 C 1.359768 1.320277 2.083467 8.023282 15.530815 12 C 1.318866 2.208182 1.348902 6.803720 14.325543 13 C 3.595370 2.429648 1.440134 4.678807 12.114142 14 C 4.355155 3.397906 2.486088 3.780111 11.373975 15 C 4.497505 3.312204 2.954131 4.657075 12.069346 16 C 4.502339 3.881618 3.582956 5.564198 12.895133 17 C 5.203203 4.504526 4.570390 6.615400 13.690966 18 C 5.887814 4.709797 5.051975 6.877474 13.688601 19 C 5.818826 4.195813 4.571603 6.169664 12.942504 20 C 5.173050 3.467025 3.559803 5.080028 12.150338 21 C 5.780491 4.613463 3.776859 2.380982 9.930111 22 C 6.752618 5.851417 4.856691 1.337827 8.900451 23 C 8.476617 7.985907 6.822784 2.307406 7.772648 24 C 8.879887 8.032562 7.007850 1.344809 6.862422 25 C 10.300470 9.337083 8.368834 2.437960 5.390787 26 C 11.293378 10.497800 9.449456 3.719235 4.831960 27 C 12.611417 11.718254 10.716011 4.859476 3.509070 28 C 13.023904 11.907624 11.022696 5.061253 2.592375 29 C 12.179321 10.902890 10.116990 4.213746 3.512094 30 C 10.811473 9.584016 8.768070 2.829126 4.833918 31 C 14.426976 13.257501 12.403844 6.459063 1.162534 32 H 2.152442 2.099907 3.125911 8.973799 16.446597 33 H 2.149557 3.235008 2.135643 6.591943 14.020260 34 H 4.330340 4.246294 3.709548 5.750405 13.105513 35 H 6.737871 5.619942 6.070143 7.786158 14.333787 36 H 6.294792 4.777282 4.196994 2.552534 9.716372 37 H 9.194208 8.883097 7.668282 3.344566 7.713752 38 H 11.135629 10.552534 9.418103 4.078485 5.631677 39 H 13.406939 12.620190 11.570116 5.823857 3.489042 40 H 12.679779 11.251272 10.571841 4.851319 3.494000 41 H 10.219209 8.842042 8.131510 2.462223 5.654181 42 H 4.203815 2.491117 2.050103 4.787373 11.987016 43 H 3.984461 3.229471 2.078373 4.560564 11.823322 11 12 13 14 15 11 C 0.000000 12 C 2.089566 0.000000 13 C 3.466831 2.522703 0.000000 14 C 4.333513 3.274670 1.547628 0.000000 15 C 4.189754 3.782220 2.560855 1.571473 0.000000 16 C 4.379166 3.996777 3.600540 2.570612 1.398160 17 C 4.874504 4.991313 4.746802 3.847539 2.406200 18 C 5.250542 5.737565 5.126268 4.379722 2.808261 19 C 5.030835 5.528955 4.415854 3.841534 2.391379 20 C 4.505505 4.635712 3.143904 2.589292 1.396366 21 C 5.685375 4.654187 2.501319 1.475229 2.434849 22 C 6.846164 5.530357 3.576395 2.572758 3.631399 23 C 8.839524 7.189958 5.640779 4.746710 5.873205 24 C 9.036790 7.614065 5.686771 4.798691 5.781035 25 C 10.397080 9.037949 7.003192 6.164136 7.050946 26 C 11.502003 10.002888 8.116592 7.303065 8.270410 27 C 12.766282 11.325284 9.351576 8.560078 9.461888 28 C 13.035451 11.770679 9.617547 8.841013 9.605131 29 C 12.077191 10.968785 8.703221 7.931646 8.582685 30 C 10.736174 9.599791 7.364430 6.559294 7.253459 31 C 14.407533 13.178007 10.989059 10.234394 10.956962 32 H 1.081629 3.133402 4.453985 5.291430 4.943187 33 H 3.149938 1.080370 2.855553 3.383760 4.176702 34 H 4.535317 3.774006 3.832024 2.788600 2.175430 35 H 6.057378 6.708233 6.202262 5.461871 3.890960 36 H 5.973177 5.270964 2.914657 2.193822 2.672525 37 H 9.665031 7.907333 6.552636 5.693650 6.836461 38 H 11.470876 9.832807 8.153771 7.352504 8.417456 39 H 13.631622 12.107724 10.228868 9.450073 10.399542 40 H 12.469678 11.512046 9.159475 8.422555 8.945801 41 H 10.033998 9.059564 6.734527 5.942209 6.505145 42 H 3.740294 3.336046 1.088465 2.174818 2.827927 43 H 4.108136 2.776802 1.093299 2.149651 3.494258 16 17 18 19 20 16 C 0.000000 17 C 1.388096 0.000000 18 C 2.432827 1.400168 0.000000 19 C 2.754174 2.365801 1.372636 0.000000 20 C 2.404413 2.751854 2.402288 1.363570 0.000000 21 C 3.539059 4.684181 4.997159 4.271454 3.014402 22 C 4.488616 5.669328 6.105517 5.495634 4.320383 23 C 6.445651 7.644766 8.260844 7.812841 6.703940 24 C 6.541438 7.636349 8.024369 7.418917 6.344299 25 C 7.841493 8.847232 9.115615 8.455468 7.454083 26 C 8.977827 10.020750 10.381090 9.783808 8.772101 27 C 10.197929 11.177862 11.447833 10.811418 9.853491 28 C 10.422347 11.299441 11.399819 10.679887 9.802166 29 C 9.467198 10.278735 10.265236 9.481458 8.646375 30 C 8.142590 9.011957 9.066997 8.298320 7.397681 31 C 11.779865 12.608682 12.647719 11.911220 11.083844 32 H 5.038001 5.275591 5.500508 5.352763 5.062466 33 H 4.317722 5.455139 6.353762 6.199732 5.226774 34 H 1.083429 2.129348 3.399351 3.835965 3.401218 35 H 3.402891 2.152639 1.088661 2.172524 3.400114 36 H 3.934693 4.861844 4.864397 3.913118 2.708632 37 H 7.304769 8.508100 9.203004 8.824895 7.732660 38 H 9.035111 10.147282 10.643813 10.126236 9.072423 39 H 11.087987 12.092928 12.422539 11.824440 10.854425 40 H 9.872398 10.584320 10.430153 9.590021 8.844883 41 H 7.461712 8.261535 8.203298 7.367956 6.507107 42 H 4.068522 5.030777 5.112137 4.160134 2.899047 43 H 4.464313 5.703135 6.168609 5.468252 4.161722 21 22 23 24 25 21 C 0.000000 22 C 1.386569 0.000000 23 C 3.805906 2.434717 0.000000 24 C 3.537366 2.227596 1.395956 0.000000 25 C 4.810468 3.605751 2.549899 1.471880 0.000000 26 C 6.031868 4.735687 3.022348 2.509936 1.401757 27 C 7.227434 5.990942 4.406407 3.779228 2.422697 28 C 7.419666 6.333697 5.219087 4.270075 2.798414 29 C 6.470417 5.544891 4.966569 3.759126 2.422725 30 C 5.105528 4.160401 3.790002 2.480251 1.402395 31 C 8.798431 7.747290 6.623800 5.699897 4.228254 32 H 6.614191 7.827336 9.879046 10.031227 11.371517 33 H 4.664296 5.292389 6.638800 7.236014 8.681549 34 H 3.852778 4.574392 6.233882 6.558461 7.924074 35 H 6.022039 7.087381 9.190926 8.918237 9.945213 36 H 1.084896 2.088920 4.467132 3.873177 4.923326 37 H 4.852315 3.497344 1.081272 2.232323 2.939717 38 H 6.217358 4.853458 2.719135 2.746772 2.166198 39 H 8.164621 6.882297 5.063050 4.656092 3.406700 40 H 6.948768 6.184638 5.911550 4.627547 3.407064 41 H 4.469631 3.764905 4.060074 2.667487 2.147730 42 H 2.705372 3.903113 6.114130 5.920964 7.110842 43 H 2.772113 3.489210 5.221003 5.390900 6.703255 26 27 28 29 30 26 C 0.000000 27 C 1.385594 0.000000 28 C 2.411616 1.401986 0.000000 29 C 2.790148 2.427586 1.402062 0.000000 30 C 2.416478 2.790382 2.411587 1.385233 0.000000 31 C 3.718014 2.451724 1.429841 2.454084 3.719377 32 H 12.508309 13.755791 13.975762 12.973536 11.647117 33 H 9.533401 10.884809 11.446603 10.754338 9.385350 34 H 8.946632 10.222546 10.587527 9.745745 8.400570 35 H 11.209252 12.227915 12.122034 10.967979 9.826429 36 H 6.251792 7.320156 7.307207 6.211726 4.915209 37 H 2.892702 4.225552 5.272509 5.304884 4.313930 38 H 1.085015 2.130260 3.387571 3.875031 3.407155 39 H 2.148343 1.084603 2.157649 3.409457 3.874967 40 H 3.874912 3.409462 2.157625 1.084781 2.148216 41 H 3.394833 3.874480 3.398519 2.147794 1.084179 42 H 8.306723 9.455448 9.572485 8.558991 7.275621 43 H 7.703947 8.954541 9.322498 8.519106 7.196225 31 32 33 34 35 31 C 0.000000 32 H 15.333586 0.000000 33 H 12.865183 4.165351 0.000000 34 H 11.972412 5.269100 3.865823 0.000000 35 H 13.324970 6.162384 7.345637 4.273291 0.000000 36 H 8.622846 6.807373 5.450073 4.487602 5.832475 37 H 6.604780 10.720087 7.250775 6.984522 10.118275 38 H 4.580086 12.507653 9.259293 8.875459 11.504606 39 H 2.672077 14.640479 11.601681 11.045135 13.205788 40 H 2.675563 13.315313 11.384798 10.252406 11.071008 41 H 4.598932 10.899013 8.956177 7.834659 8.946977 42 H 10.894109 4.581608 3.838345 4.534685 6.148125 43 H 10.696437 5.134829 2.776522 4.514170 7.251714 36 37 38 39 40 36 H 0.000000 37 H 5.545530 0.000000 38 H 6.609180 2.225764 0.000000 39 H 8.322395 4.671260 2.453800 0.000000 40 H 6.532949 6.329295 4.959759 4.303806 0.000000 41 H 4.102859 4.793520 4.299934 4.959077 2.481770 42 H 2.695000 7.089023 8.472500 10.384320 8.900860 43 H 3.326784 6.052086 7.656050 9.771737 9.056548 41 42 43 41 H 0.000000 42 H 6.543301 0.000000 43 H 6.691029 1.782186 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3145232 0.0582399 0.0551398 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.7055244945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.033919 0.012506 -0.007014 Rot= 0.999999 -0.000166 -0.000079 0.001168 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1989. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2436 2205. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1989. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3336 242. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53350474 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000115348 0.000802047 0.000646032 2 9 -0.000588927 -0.000404422 -0.000459636 3 9 0.000228581 0.000743688 0.001356089 4 8 -0.000190207 0.001340120 0.000820466 5 1 0.000520791 -0.000070444 0.000236943 6 7 0.000289963 -0.000673846 -0.000597542 7 7 0.000014014 0.000862845 0.000702797 8 7 0.000171779 0.000272127 -0.001633330 9 7 -0.000276118 -0.000316812 0.000918382 10 7 -0.000010751 -0.000029688 0.000036224 11 6 -0.000405811 -0.000949032 0.001334237 12 6 -0.000003219 0.000431347 -0.000039964 13 6 0.000597548 0.000009003 0.000716995 14 6 -0.000115858 -0.001471914 -0.001260625 15 6 0.000744904 -0.000024334 0.000993716 16 6 -0.000220955 0.000096008 -0.000191270 17 6 0.000652642 0.001064588 0.000346941 18 6 -0.000238089 -0.002094021 -0.000064271 19 6 0.000716077 0.002850272 0.000298634 20 6 -0.001888882 -0.002232108 -0.001144295 21 6 -0.000105062 0.000244038 -0.000267482 22 6 -0.000057638 -0.000671247 -0.000918627 23 6 -0.000121872 -0.000738213 -0.001105937 24 6 0.000266504 0.001292922 0.000074892 25 6 -0.000047863 0.000059669 0.000145813 26 6 0.000076338 -0.000102219 -0.000293458 27 6 -0.000094354 0.000236654 0.000309363 28 6 0.000082041 -0.000291811 -0.000239909 29 6 -0.000101398 0.000164632 0.000285955 30 6 0.000127473 -0.000369509 -0.000266669 31 6 -0.000015994 0.000137293 0.000085197 32 1 -0.000055495 -0.000029178 0.000131662 33 1 0.000003202 0.000008102 -0.000130464 34 1 -0.000314313 0.000151992 -0.000307177 35 1 -0.000051159 -0.000035716 -0.000025838 36 1 0.000245818 0.000314349 -0.000217555 37 1 0.000006005 -0.000024371 -0.000010401 38 1 -0.000024786 0.000038307 0.000021465 39 1 -0.000000111 0.000027159 -0.000011570 40 1 0.000008820 -0.000051777 -0.000002798 41 1 -0.000006131 0.000033307 -0.000005630 42 1 -0.000003961 -0.000453790 -0.000093617 43 1 0.000071103 -0.000146019 -0.000173741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850272 RMS 0.000644309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651015 RMS 0.000404144 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.14D-04 DEPred=-2.00D-04 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0800D-01 Trust test= 5.69D-01 RLast= 1.36D-01 DXMaxT set to 4.08D-01 ITU= 1 0 Eigenvalues --- 0.00228 0.00523 0.01094 0.01138 0.01177 Eigenvalues --- 0.01337 0.01517 0.01539 0.01607 0.01688 Eigenvalues --- 0.01691 0.01700 0.01784 0.01820 0.01922 Eigenvalues --- 0.01987 0.02039 0.02067 0.02069 0.02129 Eigenvalues --- 0.02137 0.02152 0.02171 0.02172 0.02179 Eigenvalues --- 0.02203 0.02206 0.02219 0.02241 0.02245 Eigenvalues --- 0.02255 0.02308 0.02442 0.02454 0.02494 Eigenvalues --- 0.02520 0.02585 0.04283 0.05264 0.05517 Eigenvalues --- 0.06756 0.07743 0.09461 0.12631 0.13108 Eigenvalues --- 0.15969 0.15983 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16085 Eigenvalues --- 0.16661 0.17563 0.19324 0.22003 0.22044 Eigenvalues --- 0.22128 0.22972 0.23463 0.23593 0.23657 Eigenvalues --- 0.23764 0.24096 0.24609 0.24954 0.24959 Eigenvalues --- 0.24979 0.24982 0.24991 0.24998 0.24999 Eigenvalues --- 0.25000 0.25915 0.27047 0.27585 0.28264 Eigenvalues --- 0.33924 0.34391 0.34946 0.34967 0.35157 Eigenvalues --- 0.35298 0.35351 0.35366 0.35424 0.35475 Eigenvalues --- 0.35522 0.35528 0.35773 0.35797 0.35876 Eigenvalues --- 0.39604 0.40964 0.41592 0.42330 0.42433 Eigenvalues --- 0.42987 0.43918 0.44310 0.45354 0.45417 Eigenvalues --- 0.46091 0.46487 0.46603 0.46812 0.47609 Eigenvalues --- 0.48154 0.48793 0.51574 0.51670 0.51934 Eigenvalues --- 0.53485 0.53867 0.53918 0.55756 0.56847 Eigenvalues --- 0.59017 0.62307 1.26255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.29936869D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.47220 1.47220 Iteration 1 RMS(Cart)= 0.07174501 RMS(Int)= 0.00274172 Iteration 2 RMS(Cart)= 0.00458032 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00001649 RMS(Int)= 0.00001854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35902 -0.00073 0.00462 -0.01224 -0.00762 3.35139 R2 3.20633 -0.00074 0.01019 -0.02450 -0.01431 3.19202 R3 2.53624 0.00084 -0.00524 0.01287 0.00763 2.54387 R4 2.57092 0.00126 -0.00654 0.01644 0.00990 2.58082 R5 1.82744 -0.00051 0.00845 -0.01976 -0.01131 1.81613 R6 2.66925 -0.00138 0.00257 -0.00804 -0.00547 2.66379 R7 2.56959 -0.00009 -0.00093 0.00200 0.00107 2.57066 R8 2.49229 -0.00045 -0.00612 0.01334 0.00722 2.49951 R9 2.55686 -0.00094 -0.00137 0.00186 0.00049 2.55735 R10 2.49496 0.00014 -0.00083 0.00205 0.00121 2.49617 R11 2.54906 0.00007 0.00484 -0.01085 -0.00602 2.54304 R12 2.72146 0.00024 -0.00341 0.00813 0.00472 2.72617 R13 2.52813 0.00070 -0.00175 0.00482 0.00308 2.53120 R14 2.54132 -0.00049 0.00235 -0.00591 -0.00356 2.53776 R15 2.19687 0.00003 -0.00052 0.00119 0.00067 2.19754 R16 2.04398 -0.00014 0.00054 -0.00149 -0.00095 2.04303 R17 2.04160 -0.00007 0.00157 -0.00369 -0.00212 2.03948 R18 2.92459 0.00053 -0.00004 0.00142 0.00138 2.92597 R19 2.05690 -0.00045 0.00128 -0.00378 -0.00251 2.05439 R20 2.06604 0.00001 0.00337 -0.00758 -0.00422 2.06182 R21 2.96965 0.00008 -0.00046 0.00125 0.00079 2.97045 R22 2.78778 -0.00049 0.00061 -0.00237 -0.00175 2.78603 R23 2.64214 0.00039 0.00164 -0.00314 -0.00151 2.64063 R24 2.63875 -0.00012 -0.00048 0.00091 0.00045 2.63920 R25 2.62312 -0.00019 0.00057 -0.00161 -0.00107 2.62206 R26 2.04738 -0.00014 0.00121 -0.00300 -0.00179 2.04560 R27 2.64593 -0.00075 -0.00096 0.00101 0.00003 2.64597 R28 2.59391 0.00108 -0.00696 0.01726 0.01030 2.60421 R29 2.05727 0.00003 0.00050 -0.00108 -0.00057 2.05670 R30 2.57677 0.00052 -0.00267 0.00677 0.00413 2.58090 R31 2.62024 -0.00035 0.00249 -0.00614 -0.00365 2.61658 R32 2.05016 0.00029 -0.00017 0.00095 0.00078 2.05094 R33 2.63798 0.00074 -0.00485 0.01204 0.00720 2.64517 R34 2.04331 0.00001 0.00119 -0.00266 -0.00147 2.04184 R35 2.78145 0.00001 -0.00013 0.00032 0.00019 2.78164 R36 2.64894 -0.00002 -0.00103 0.00229 0.00126 2.65020 R37 2.65014 -0.00023 -0.00151 0.00305 0.00154 2.65168 R38 2.61839 0.00027 0.00092 -0.00169 -0.00076 2.61763 R39 2.05038 -0.00004 0.00237 -0.00545 -0.00307 2.04731 R40 2.64937 -0.00019 -0.00108 0.00215 0.00107 2.65044 R41 2.04960 -0.00003 0.00179 -0.00409 -0.00230 2.04730 R42 2.64951 -0.00006 -0.00088 0.00190 0.00101 2.65053 R43 2.70201 0.00015 0.00116 -0.00236 -0.00120 2.70081 R44 2.61771 0.00025 0.00148 -0.00298 -0.00150 2.61621 R45 2.04994 -0.00005 0.00161 -0.00375 -0.00213 2.04780 R46 2.04880 0.00002 0.00146 -0.00326 -0.00179 2.04701 A1 1.55247 0.00020 -0.00067 0.00193 0.00127 1.55374 A2 1.89682 0.00027 -0.01349 0.03156 0.01807 1.91489 A3 1.78942 -0.00098 -0.00606 0.01087 0.00480 1.79423 A4 1.78717 -0.00103 -0.00732 0.01344 0.00612 1.79329 A5 1.91328 0.00060 0.00113 -0.00098 0.00015 1.91343 A6 2.10926 -0.00018 -0.00544 0.01184 0.00640 2.11566 A7 2.25994 -0.00042 0.00421 -0.01059 -0.00639 2.25355 A8 1.95956 -0.00004 0.00345 -0.00776 -0.00430 1.95526 A9 2.00920 0.00116 0.00953 -0.01789 -0.00836 2.00083 A10 2.15165 -0.00054 -0.00528 0.01025 0.00498 2.15662 A11 2.12232 -0.00062 -0.00426 0.00764 0.00338 2.12571 A12 1.92569 0.00026 0.00272 -0.00542 -0.00270 1.92299 A13 2.21612 -0.00023 -0.00467 0.00971 0.00504 2.22116 A14 2.14137 -0.00002 0.00195 -0.00429 -0.00234 2.13903 A15 1.96487 -0.00012 0.00563 -0.01321 -0.00758 1.95729 A16 1.87671 -0.00000 -0.00461 0.01048 0.00588 1.88259 A17 1.91086 -0.00012 0.00036 -0.00229 -0.00193 1.90893 A18 1.91912 0.00015 -0.00089 0.00329 0.00240 1.92152 A19 1.88024 0.00009 -0.00160 0.00378 0.00217 1.88241 A20 1.91187 0.00000 0.00111 -0.00205 -0.00094 1.91093 A21 1.83603 -0.00075 -0.00220 0.00336 0.00116 1.83719 A22 1.94511 0.00061 -0.00499 0.01549 0.01051 1.95562 A23 1.95842 0.00022 -0.01029 0.02204 0.01177 1.97019 A24 1.92636 0.00101 0.00286 -0.00111 0.00165 1.92801 A25 1.94878 0.00024 0.01074 -0.02458 -0.01386 1.93492 A26 1.85109 -0.00125 0.00390 -0.01500 -0.01113 1.83996 A27 2.09085 0.00099 0.00005 0.00290 0.00292 2.09377 A28 2.11843 -0.00044 -0.00185 0.00320 0.00131 2.11974 A29 2.07211 -0.00054 0.00179 -0.00533 -0.00354 2.06857 A30 2.08471 -0.00005 0.00461 -0.01083 -0.00627 2.07844 A31 2.12867 0.00048 0.00001 0.00195 0.00196 2.13063 A32 2.06757 -0.00043 -0.00578 0.01102 0.00525 2.07282 A33 2.06914 -0.00013 0.00343 -0.00814 -0.00469 2.06445 A34 2.09169 -0.00020 -0.00077 0.00114 0.00038 2.09207 A35 2.12068 0.00032 -0.00340 0.00835 0.00492 2.12559 A36 2.04418 0.00068 -0.00832 0.02088 0.01257 2.05675 A37 2.08077 -0.00040 0.00404 -0.01070 -0.00666 2.07412 A38 2.15588 -0.00028 0.00335 -0.00862 -0.00527 2.15061 A39 2.14317 -0.00165 0.02011 -0.04973 -0.02956 2.11362 A40 2.07219 -0.00058 0.00729 -0.01788 -0.01068 2.06150 A41 2.11390 -0.00066 0.00760 -0.01881 -0.01129 2.10261 A42 2.09606 0.00126 -0.01494 0.03761 0.02266 2.11872 A43 2.23450 -0.00045 -0.00246 0.00410 0.00164 2.23613 A44 2.04427 -0.00010 0.00268 -0.00677 -0.00409 2.04017 A45 2.00439 0.00054 -0.00034 0.00283 0.00248 2.00688 A46 1.96542 -0.00001 -0.00220 0.00499 0.00279 1.96821 A47 2.19015 -0.00049 -0.00175 0.00255 0.00079 2.19094 A48 2.12636 0.00050 0.00432 -0.00838 -0.00407 2.12229 A49 1.94594 0.00008 -0.00097 0.00235 0.00139 1.94733 A50 2.10022 -0.00007 0.00267 -0.00616 -0.00349 2.09673 A51 2.23690 -0.00002 -0.00162 0.00372 0.00210 2.23900 A52 2.00131 -0.00024 0.00038 -0.00155 -0.00116 2.00014 A53 2.09128 0.00027 -0.00304 0.00761 0.00457 2.09585 A54 2.19055 -0.00004 0.00261 -0.00600 -0.00339 2.18716 A55 2.12410 0.00006 0.00432 -0.00958 -0.00526 2.11884 A56 2.08167 -0.00007 -0.00108 0.00223 0.00115 2.08282 A57 2.07742 0.00001 -0.00324 0.00735 0.00411 2.08152 A58 2.10705 -0.00002 0.00206 -0.00469 -0.00263 2.10442 A59 2.10556 0.00003 -0.00306 0.00702 0.00395 2.10951 A60 2.07055 -0.00001 0.00099 -0.00231 -0.00131 2.06924 A61 2.09079 -0.00002 0.00232 -0.00529 -0.00297 2.08782 A62 2.10068 0.00003 0.00188 -0.00414 -0.00226 2.09842 A63 2.09171 -0.00000 -0.00420 0.00944 0.00524 2.09695 A64 2.09327 0.00004 -0.00534 0.01216 0.00682 2.10009 A65 2.09334 0.00001 0.00218 -0.00487 -0.00270 2.09064 A66 2.09658 -0.00005 0.00316 -0.00728 -0.00412 2.09246 A67 2.09110 -0.00003 0.00388 -0.00883 -0.00496 2.08615 A68 2.09132 0.00001 -0.00454 0.01027 0.00572 2.09704 A69 2.10076 0.00002 0.00067 -0.00143 -0.00077 2.09999 A70 2.10673 0.00001 0.00032 -0.00068 -0.00036 2.10637 A71 2.07556 0.00002 -0.00370 0.00841 0.00472 2.08028 A72 2.10089 -0.00003 0.00338 -0.00774 -0.00436 2.09653 A73 3.14152 -0.00009 -0.00227 0.00141 -0.00086 3.14066 A74 3.14151 -0.00001 -0.00038 0.00031 -0.00007 3.14144 D1 -0.00946 0.00015 0.00832 -0.01131 -0.00298 -0.01244 D2 3.07883 0.00017 0.01683 -0.02949 -0.01267 3.06615 D3 0.00304 -0.00018 -0.01033 0.01467 0.00434 0.00738 D4 3.12956 -0.00003 -0.00491 0.00891 0.00400 3.13356 D5 -2.91050 -0.00052 -0.00715 0.00595 -0.00120 -2.91170 D6 -0.82270 0.00056 -0.00770 0.01495 0.00721 -0.81549 D7 1.25038 -0.00046 -0.01298 0.02123 0.00828 1.25866 D8 0.00178 0.00008 0.00218 -0.00257 -0.00039 0.00140 D9 3.13678 0.00002 0.00096 -0.00157 -0.00061 3.13617 D10 -0.00483 -0.00004 -0.00159 0.00242 0.00083 -0.00401 D11 3.13668 -0.00003 -0.00432 0.00883 0.00451 3.14119 D12 -0.00486 0.00005 0.00067 0.00002 0.00070 -0.00415 D13 -3.10989 0.00002 0.00308 -0.00663 -0.00356 -3.11345 D14 0.00190 -0.00008 -0.00179 0.00158 -0.00021 0.00170 D15 -3.13322 -0.00002 -0.00059 0.00059 0.00000 -3.13321 D16 0.00642 0.00000 0.00067 -0.00171 -0.00104 0.00538 D17 -3.13510 -0.00001 0.00327 -0.00779 -0.00452 -3.13962 D18 3.10734 0.00004 -0.00230 0.00634 0.00403 3.11137 D19 -0.03418 0.00002 0.00030 0.00026 0.00055 -0.03363 D20 1.78674 0.00009 -0.00278 0.00835 0.00557 1.79231 D21 -0.32971 -0.00002 -0.00204 0.00536 0.00333 -0.32638 D22 -2.40555 0.00004 -0.00091 0.00303 0.00213 -2.40342 D23 -1.31022 0.00004 0.00031 -0.00015 0.00015 -1.31007 D24 2.85651 -0.00007 0.00105 -0.00314 -0.00209 2.85442 D25 0.78067 -0.00001 0.00218 -0.00547 -0.00329 0.77739 D26 0.01344 -0.00008 -0.00382 0.00447 0.00065 0.01409 D27 -3.07707 -0.00006 -0.01178 0.02153 0.00975 -3.06732 D28 -0.01133 -0.00006 -0.00434 0.00714 0.00280 -0.00853 D29 3.14018 0.00001 -0.00015 0.00126 0.00110 3.14129 D30 1.13232 0.00026 0.01474 -0.02011 -0.00537 1.12694 D31 -0.96791 -0.00056 0.02046 -0.03996 -0.01951 -0.98742 D32 -3.02230 0.00019 0.00689 -0.00511 0.00179 -3.02050 D33 -3.05878 0.00028 0.01199 -0.01326 -0.00128 -3.06006 D34 1.12418 -0.00054 0.01771 -0.03311 -0.01541 1.10877 D35 -0.93021 0.00021 0.00414 0.00174 0.00589 -0.92432 D36 -0.97622 0.00042 0.01187 -0.01161 0.00026 -0.97596 D37 -3.07644 -0.00040 0.01759 -0.03145 -0.01387 -3.09032 D38 1.15235 0.00035 0.00403 0.00339 0.00743 1.15978 D39 -0.01661 -0.00067 -0.07617 -0.02874 -0.10492 -0.12153 D40 -3.09309 -0.00094 -0.07612 -0.04266 -0.11882 3.07128 D41 2.01683 -0.00060 -0.08014 -0.01582 -0.09594 1.92088 D42 -1.05965 -0.00087 -0.08010 -0.02974 -0.10984 -1.16949 D43 -2.15273 -0.00050 -0.06315 -0.05517 -0.11831 -2.27104 D44 1.05397 -0.00077 -0.06311 -0.06910 -0.13220 0.92177 D45 0.12270 -0.00041 -0.00485 -0.00110 -0.00595 0.11675 D46 -3.01001 -0.00036 0.00668 -0.02379 -0.01710 -3.02711 D47 -1.93373 0.00023 -0.00238 -0.00350 -0.00583 -1.93956 D48 1.21675 0.00028 0.00915 -0.02620 -0.01698 1.19977 D49 2.25034 -0.00035 -0.01450 0.02116 0.00660 2.25694 D50 -0.88236 -0.00030 -0.00297 -0.00154 -0.00456 -0.88692 D51 -3.10618 0.00002 0.00422 -0.01162 -0.00744 -3.11362 D52 -0.03754 -0.00009 -0.01345 0.02369 0.01022 -0.02732 D53 -0.02797 0.00029 0.00404 0.00224 0.00622 -0.02175 D54 3.04067 0.00018 -0.01363 0.03755 0.02388 3.06455 D55 0.06541 -0.00055 0.00019 -0.01464 -0.01448 0.05092 D56 -3.12459 0.00011 -0.00072 0.00619 0.00542 -3.11917 D57 -3.01175 -0.00087 0.00030 -0.02871 -0.02842 -3.04017 D58 0.08143 -0.00022 -0.00061 -0.00788 -0.00852 0.07292 D59 3.14071 -0.00002 0.00785 -0.01890 -0.01106 3.12965 D60 -0.06318 -0.00009 -0.00495 0.00635 0.00136 -0.06181 D61 0.06952 0.00005 0.02464 -0.05264 -0.02802 0.04150 D62 -3.13437 -0.00002 0.01184 -0.02739 -0.01559 3.13322 D63 -3.10604 -0.00016 -0.01203 0.01993 0.00788 -3.09816 D64 0.10659 -0.00003 0.00094 -0.00330 -0.00236 0.10423 D65 0.09864 -0.00009 0.00076 -0.00531 -0.00456 0.09408 D66 -2.97192 0.00004 0.01373 -0.02854 -0.01481 -2.98672 D67 -0.04430 0.00014 0.00322 -0.00138 0.00185 -0.04246 D68 3.02292 0.00001 -0.01036 0.02293 0.01256 3.03548 D69 3.04682 0.00067 -0.00441 0.02969 0.02524 3.07207 D70 -0.04518 -0.00000 -0.00344 0.00827 0.00483 -0.04036 D71 0.07714 0.00002 -0.00099 0.00288 0.00188 0.07902 D72 -3.12238 0.00002 0.00806 -0.01646 -0.00840 -3.13078 D73 -3.07317 -0.00004 -0.01227 0.02510 0.01283 -3.06034 D74 0.01050 -0.00004 -0.00322 0.00575 0.00255 0.01304 D75 0.00392 0.00018 0.01076 -0.01582 -0.00506 -0.00114 D76 3.13494 0.00011 0.00625 -0.00946 -0.00321 3.13173 D77 -3.12113 0.00002 0.00477 -0.00939 -0.00462 -3.12575 D78 0.00989 -0.00005 0.00026 -0.00303 -0.00277 0.00712 D79 -3.04695 -0.00006 -0.00061 -0.00144 -0.00205 -3.04900 D80 0.09376 -0.00005 -0.00066 -0.00114 -0.00180 0.09197 D81 0.10571 0.00002 0.00409 -0.00805 -0.00396 0.10176 D82 -3.03675 0.00003 0.00404 -0.00775 -0.00371 -3.04046 D83 -3.13831 0.00000 0.00062 -0.00132 -0.00070 -3.13902 D84 0.01183 -0.00000 0.00190 -0.00427 -0.00237 0.00946 D85 0.00415 -0.00000 0.00066 -0.00162 -0.00095 0.00320 D86 -3.12889 -0.00001 0.00194 -0.00456 -0.00262 -3.13151 D87 3.13878 -0.00000 -0.00107 0.00220 0.00113 3.13991 D88 -0.00208 -0.00000 -0.00129 0.00280 0.00151 -0.00057 D89 -0.00367 0.00000 -0.00111 0.00248 0.00137 -0.00230 D90 3.13866 0.00000 -0.00134 0.00308 0.00175 3.14041 D91 -0.00164 0.00000 0.00021 -0.00035 -0.00013 -0.00178 D92 -3.14018 0.00000 0.00047 -0.00100 -0.00053 -3.14070 D93 3.13157 0.00001 -0.00106 0.00259 0.00152 3.13309 D94 -0.00696 0.00001 -0.00080 0.00193 0.00113 -0.00584 D95 -0.00140 0.00000 -0.00066 0.00149 0.00083 -0.00058 D96 -3.14159 0.00000 -0.00016 0.00041 0.00025 -3.14134 D97 3.13715 0.00000 -0.00091 0.00211 0.00121 3.13835 D98 -0.00304 0.00000 -0.00041 0.00104 0.00063 -0.00241 D99 0.00188 -0.00000 0.00022 -0.00063 -0.00041 0.00147 D100 -3.14066 -0.00000 0.00054 -0.00122 -0.00068 -3.14134 D101 -3.14112 -0.00001 -0.00028 0.00045 0.00017 -3.14095 D102 -0.00048 -0.00000 0.00004 -0.00014 -0.00010 -0.00058 D103 0.00068 0.00000 0.00068 -0.00137 -0.00069 -0.00002 D104 3.14152 0.00000 0.00090 -0.00198 -0.00107 3.14045 D105 -3.13995 -0.00000 0.00036 -0.00079 -0.00043 -3.14039 D106 0.00089 -0.00000 0.00058 -0.00140 -0.00081 0.00008 Item Value Threshold Converged? Maximum Force 0.001651 0.000002 NO RMS Force 0.000404 0.000001 NO Maximum Displacement 0.448601 0.000006 NO RMS Displacement 0.073308 0.000004 NO Predicted change in Energy=-3.963130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.160858 5.333551 7.730523 2 9 0 -0.190255 7.481985 1.297286 3 9 0 2.794356 10.155372 4.986539 4 8 0 2.694094 5.904618 5.014406 5 1 0 1.753479 5.710110 4.982152 6 7 0 5.172597 6.061299 1.641987 7 7 0 4.921482 8.120707 2.530458 8 7 0 4.737032 7.171177 3.476906 9 7 0 1.858183 7.714412 8.739509 10 7 0 -0.053637 9.179563 15.951467 11 6 0 5.181030 7.407865 1.449109 12 6 0 4.886534 5.951321 2.928674 13 6 0 4.390818 7.523731 4.832274 14 6 0 2.888286 7.296090 5.128896 15 6 0 1.999323 8.101514 4.113082 16 6 0 1.258370 7.421893 3.142660 17 6 0 0.506241 8.152541 2.233979 18 6 0 0.411452 9.547559 2.307875 19 6 0 1.182243 10.196144 3.248271 20 6 0 1.974696 9.497899 4.114155 21 6 0 2.531282 7.817078 6.461070 22 6 0 2.170836 7.101452 7.590306 23 6 0 1.749842 5.494098 9.361014 24 6 0 1.628015 6.838536 9.731129 25 6 0 1.269538 7.322196 11.074367 26 6 0 1.130816 6.440016 12.155712 27 6 0 0.789879 6.913489 13.412032 28 6 0 0.584129 8.287704 13.602679 29 6 0 0.722713 9.180137 12.529534 30 6 0 1.062768 8.695029 11.278255 31 6 0 0.232543 8.780015 14.897534 32 1 0 5.388027 7.873873 0.495787 33 1 0 4.781621 5.041293 3.499302 34 1 0 1.291180 6.344372 3.044478 35 1 0 -0.302973 10.059900 1.666293 36 1 0 2.550874 8.894741 6.588160 37 1 0 1.601435 4.615431 9.972067 38 1 0 1.293534 5.376357 12.029685 39 1 0 0.685002 6.227110 14.243662 40 1 0 0.563312 10.241377 12.680072 41 1 0 1.171302 9.375517 10.442464 42 1 0 4.646457 8.569951 4.980403 43 1 0 4.965688 6.906979 5.524784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.178443 0.000000 3 F 5.583970 5.446603 0.000000 4 O 2.826261 4.962312 4.252028 0.000000 5 H 2.803801 4.527238 4.565501 0.961056 0.000000 6 N 6.831579 5.558539 5.796852 4.188166 4.792745 7 N 6.513829 5.297030 3.833649 4.005285 4.675256 8 N 5.301584 5.396805 3.867610 2.853361 3.647199 9 N 2.603491 7.722486 4.573782 4.224985 4.259803 10 N 9.342361 14.752811 11.370704 11.742853 11.645971 11 C 7.271889 5.373942 5.075276 4.599559 5.207001 12 C 5.555961 5.547805 5.126994 3.026425 3.753796 13 C 4.262564 5.786546 3.081887 2.352354 3.204253 14 C 3.339037 4.918660 2.864365 1.409615 1.955672 15 C 4.557806 3.620328 2.369248 2.474156 2.556274 16 C 5.120951 2.346813 3.637451 2.804792 2.561067 17 C 6.395034 1.346160 4.101632 4.191734 3.882464 18 C 7.086846 2.376959 3.636331 5.080037 4.866087 19 C 6.685288 3.613412 2.371106 4.880791 4.843258 20 C 5.518565 4.084810 1.365711 3.773546 3.892261 21 C 2.813651 5.846684 2.776881 2.403508 2.689143 22 C 1.773481 6.732136 4.061380 2.888161 2.985379 23 C 1.689145 8.528739 6.477231 4.466894 4.384189 24 C 2.559555 8.651580 5.905327 4.925059 4.882813 25 C 3.991297 9.886751 6.885754 6.384514 6.320451 26 C 4.676275 10.988009 8.244288 7.329990 7.237433 27 C 6.054365 12.167618 9.247522 8.669717 8.569686 28 C 6.759830 12.356033 9.089068 9.159121 9.073305 29 C 6.316249 11.396518 7.882865 8.431639 8.370576 30 C 5.009166 10.132191 6.687054 7.048648 7.001981 31 C 8.183065 13.668591 10.328713 10.583164 10.490585 32 H 8.319210 5.649177 5.665618 5.617219 6.165977 33 H 4.985684 5.960319 5.684620 2.720044 3.437412 34 H 4.872075 2.557634 4.533748 2.458082 2.090596 35 H 8.073643 2.606629 4.541651 6.120346 5.843337 36 H 3.760210 6.123971 2.052721 3.382019 3.654720 37 H 2.419333 9.310162 7.547814 5.237777 5.110841 38 H 4.385987 11.037196 8.642764 7.173198 7.070408 39 H 6.737772 13.036465 10.274967 9.450906 9.337264 40 H 7.151010 11.736691 8.010955 9.061466 9.011485 41 H 4.967025 9.437880 5.745398 6.620413 6.602208 42 H 4.920939 6.175986 2.438007 3.304070 4.067925 43 H 3.899747 6.692243 3.944167 2.534828 3.470624 6 7 8 9 10 6 N 0.000000 7 N 2.256901 0.000000 8 N 2.188259 1.353291 0.000000 9 N 8.005807 6.935502 6.023110 0.000000 10 N 15.549865 14.352577 13.512911 7.603556 0.000000 11 C 1.360335 1.320918 2.089286 8.017806 15.519633 12 C 1.322684 2.205909 1.345719 6.785661 14.297551 13 C 3.595528 2.436461 1.442629 4.660159 12.088482 14 C 4.347565 3.400847 2.482445 3.777913 11.372353 15 C 4.509818 3.323263 2.960624 4.644738 12.063341 16 C 4.407313 3.779090 3.503664 5.636494 12.995242 17 C 5.147682 4.425298 4.517470 6.658950 13.767269 18 C 5.938511 4.735590 5.071929 6.842468 13.656475 19 C 5.966575 4.336427 4.673245 6.063792 12.803593 20 C 5.305507 3.617776 3.667454 4.958658 12.014051 21 C 5.769130 4.610310 3.766663 2.378001 9.930046 22 C 6.743515 5.848675 4.848740 1.339455 8.898080 23 C 8.462881 7.975894 6.808716 2.308204 7.763327 24 C 8.865798 8.021256 6.992276 1.342925 6.855725 25 C 10.285598 9.325916 8.352708 2.439652 5.383930 26 C 11.270220 10.480429 9.426615 3.718010 4.828643 27 C 12.588424 11.701973 10.693603 4.859550 3.506471 28 C 13.002657 11.892628 11.001114 5.059872 2.592096 29 C 12.168292 10.896494 10.104492 4.219234 3.508894 30 C 10.802079 9.578282 8.756905 2.835406 4.829082 31 C 14.405037 13.242561 12.381822 6.457514 1.162889 32 H 2.155366 2.102017 3.131237 8.969067 16.437596 33 H 2.154738 3.231256 2.130469 6.569005 13.984327 34 H 4.136727 4.074147 3.569943 5.884886 13.282967 35 H 6.780211 5.639342 6.084792 7.759013 14.314446 36 H 6.274270 4.762758 4.174909 2.549764 9.722968 37 H 9.177907 8.870582 7.651857 3.344967 7.702193 38 H 11.109481 10.532274 9.393034 4.075610 5.626687 39 H 13.377900 12.598913 11.542670 5.821007 3.489866 40 H 12.671144 11.247469 10.561454 4.856983 3.494295 41 H 10.219727 8.845239 8.129732 2.476112 5.646944 42 H 4.208941 2.505931 2.055547 4.757866 11.951014 43 H 3.979209 3.231266 2.077471 4.543456 11.792963 11 12 13 14 15 11 C 0.000000 12 C 2.096988 0.000000 13 C 3.476156 2.518313 0.000000 14 C 4.337050 3.262265 1.548356 0.000000 15 C 4.207274 3.789741 2.563263 1.571892 0.000000 16 C 4.272654 3.920707 3.560533 2.572468 1.397360 17 C 4.798356 4.951256 4.715557 3.845542 2.400609 18 C 5.297607 5.774485 5.128725 4.377440 2.805557 19 C 5.196324 5.642910 4.466073 3.854562 2.408940 20 C 4.663828 4.739449 3.201668 2.590813 1.396602 21 C 5.684045 4.637464 2.489357 1.474302 2.424238 22 C 6.846127 5.516215 3.565583 2.571217 3.622241 23 C 8.833674 7.170975 5.621712 4.738570 5.865293 24 C 9.029944 7.594635 5.665805 4.793556 5.770220 25 C 10.390029 9.017442 6.981886 6.161952 7.042685 26 C 11.487920 9.974090 8.089178 7.293676 8.258256 27 C 12.752966 11.296421 9.324774 8.553364 9.452229 28 C 13.023628 11.743243 9.591378 8.837275 9.596348 29 C 12.074492 10.951674 8.685994 7.937807 8.580783 30 C 10.734477 9.584604 7.348369 6.565376 7.250456 31 C 14.395501 13.149705 10.962616 10.231387 10.949260 32 H 1.081126 3.141121 4.463422 5.296058 4.961850 33 H 3.156498 1.079247 2.844651 3.365175 4.181251 34 H 4.336721 3.618628 3.767607 2.793084 2.175071 35 H 6.095470 6.738324 6.203810 5.460074 3.888781 36 H 5.961407 5.245081 2.889325 2.190659 2.656959 37 H 9.656707 7.885801 6.531182 5.683152 6.829261 38 H 11.453743 9.801461 8.124476 7.338221 8.402216 39 H 13.612826 12.073022 10.197476 9.438015 10.386023 40 H 12.469428 11.497156 9.144580 8.432110 8.946198 41 H 10.041415 9.054563 6.728197 5.958696 6.509208 42 H 3.755829 3.335334 1.087138 2.176221 2.824712 43 H 4.111980 2.767550 1.091068 2.150287 3.495589 16 17 18 19 20 16 C 0.000000 17 C 1.387532 0.000000 18 C 2.435691 1.400185 0.000000 19 C 2.777304 2.379512 1.378088 0.000000 20 C 2.401401 2.738870 2.389319 1.365753 0.000000 21 C 3.576076 4.699109 4.973657 4.219234 2.939890 22 C 4.551575 5.706654 6.081361 5.422887 4.226707 23 C 6.528849 7.707690 8.244307 7.732854 6.603825 24 C 6.624565 7.693649 7.995219 7.314348 6.224371 25 C 7.932342 8.912045 9.085149 8.337564 7.326355 26 C 9.067275 10.087796 10.351532 9.667143 8.644618 27 C 10.292617 11.250092 11.418574 10.687928 9.722833 28 C 10.517425 11.369770 11.366162 10.545788 9.665937 29 C 9.565133 10.348974 10.232996 9.348009 8.513932 30 C 8.236932 9.077607 9.034309 8.169961 7.266398 31 C 11.877453 12.682044 12.614303 11.773388 10.946767 32 H 4.925879 5.189489 5.554384 5.536942 5.232674 33 H 4.267053 5.436891 6.389390 6.292140 5.302661 34 H 1.082483 2.131318 3.402486 3.858698 3.399432 35 H 3.402430 2.148281 1.088359 2.174186 3.390524 36 H 3.963751 4.867266 4.829507 3.836881 2.610839 37 H 7.391531 8.578380 9.191397 8.748114 7.634982 38 H 9.119467 10.211899 10.615582 10.017782 8.950235 39 H 11.179826 12.164362 12.392062 11.700388 10.722326 40 H 9.969696 10.653044 10.396486 9.452195 8.713191 41 H 7.557207 8.325695 8.171812 7.240854 6.380276 42 H 4.021750 4.985826 5.102293 4.200662 2.958003 43 H 4.436649 5.680448 6.169460 5.505958 4.201045 21 22 23 24 25 21 C 0.000000 22 C 1.384636 0.000000 23 C 3.796915 2.428215 0.000000 24 C 3.530825 2.224163 1.399765 0.000000 25 C 4.808266 3.605516 2.551120 1.471979 0.000000 26 C 6.023833 4.728855 3.014680 2.506917 1.402424 27 C 7.222523 5.986223 4.398516 3.775863 2.421114 28 C 7.417242 6.330360 5.211031 4.263647 2.791837 29 C 6.477277 5.551033 4.968038 3.759487 2.422494 30 C 5.112007 4.167526 3.793923 2.481869 1.403209 31 C 8.796896 7.744038 6.614567 5.692840 4.221043 32 H 6.614288 7.828100 9.873802 10.025026 11.365414 33 H 4.641236 5.272264 6.614861 7.211864 8.655568 34 H 3.921711 4.691644 6.389990 6.713342 8.089236 35 H 6.004427 7.068669 9.179833 8.896487 9.923692 36 H 1.085308 2.089165 4.460353 3.867544 4.923492 37 H 4.841721 3.489599 1.080493 2.236281 2.941394 38 H 6.204726 4.842902 2.709961 2.744669 2.167832 39 H 8.155090 6.873086 5.050885 4.650384 3.403722 40 H 6.958888 6.192655 5.912754 4.627006 3.405681 41 H 4.486623 3.782228 4.070585 2.674109 2.150600 42 H 2.689452 3.885458 6.086132 5.888818 7.077914 43 H 2.762470 3.480718 5.201400 5.370110 6.680704 26 27 28 29 30 26 C 0.000000 27 C 1.385191 0.000000 28 C 2.409674 1.402550 0.000000 29 C 2.795453 2.433312 1.402599 0.000000 30 C 2.420671 2.793091 2.407894 1.384437 0.000000 31 C 3.714845 2.449747 1.429207 2.451079 3.714253 32 H 12.495345 13.743896 13.965647 12.972376 11.646621 33 H 9.498329 10.849025 11.412114 10.730791 9.364389 34 H 9.113148 10.395258 10.758814 9.916200 8.565796 35 H 11.188710 12.208875 12.099791 10.946964 9.803976 36 H 6.248190 7.320634 7.310270 6.222825 4.924564 37 H 2.884250 4.215810 5.263254 5.305595 4.317339 38 H 1.083388 2.127751 3.384302 3.878715 3.410496 39 H 2.145603 1.083385 2.160343 3.414678 3.876463 40 H 3.879093 3.414958 2.160666 1.083651 2.146098 41 H 3.399121 3.876261 3.393386 2.143657 1.083231 42 H 8.269306 9.418568 9.535503 8.529799 7.247166 43 H 7.674211 8.924466 9.292839 8.499213 7.178603 31 32 33 34 35 31 C 0.000000 32 H 15.323525 0.000000 33 H 12.829335 4.172809 0.000000 34 H 12.146935 5.061556 3.753406 0.000000 35 H 13.303782 6.207760 7.375597 4.271518 0.000000 36 H 8.627486 6.797692 5.419072 4.544106 5.807479 37 H 6.593774 10.712404 7.224377 7.146817 10.112116 38 H 4.575494 12.491327 9.222064 9.037202 11.484089 39 H 2.673872 14.623075 11.559832 11.216190 13.185468 40 H 2.676215 13.316897 11.363166 10.419267 11.049286 41 H 4.591681 10.907433 8.945804 7.995775 8.925416 42 H 10.857083 4.598503 3.829277 4.467538 6.140043 43 H 10.665804 5.138488 2.759935 4.468832 7.251735 36 37 38 39 40 36 H 0.000000 37 H 5.537577 0.000000 38 H 6.600767 2.215311 0.000000 39 H 8.318920 4.656595 2.448629 0.000000 40 H 6.547917 6.329476 4.962323 4.309752 0.000000 41 H 4.121896 4.802573 4.304357 4.959643 2.475127 42 H 2.661173 7.058831 8.434068 10.343596 8.874155 43 H 3.303528 6.028906 7.625041 9.736802 9.038654 41 42 43 41 H 0.000000 42 H 6.523784 0.000000 43 H 6.683908 1.778689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3181488 0.0584623 0.0550941 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.8844770075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000160 0.010193 -0.005055 Rot= 1.000000 -0.000404 0.000202 -0.000171 Ang= -0.06 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= 37658547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1726 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3311 340. Error on total polarization charges = 0.00604 SCF Done: E(RAPF) = -1753.53260272 A.U. after 15 cycles NFock= 15 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 0.001034393 -0.000381162 -0.002237971 2 9 -0.000000329 0.001184049 0.001529698 3 9 0.002471885 0.002537553 -0.002242747 4 8 0.005791634 0.001428688 0.000822847 5 1 -0.005915203 0.000281904 -0.000499493 6 7 0.000042602 -0.002529618 0.000874783 7 7 -0.000307352 0.003785851 0.001598616 8 7 0.001005176 0.002958761 -0.001352865 9 7 -0.000411082 -0.001398772 0.001090857 10 7 0.000195905 -0.000267201 -0.000723947 11 6 -0.001576104 -0.003781755 0.006500490 12 6 0.001565255 0.000661326 -0.005665275 13 6 -0.001121267 -0.000448908 -0.003272200 14 6 -0.001156491 0.002557923 -0.000250900 15 6 0.000239824 0.000682114 0.000556975 16 6 -0.000378047 0.000212557 0.000754394 17 6 -0.000019953 0.000612359 -0.002118914 18 6 0.001166139 -0.001246614 -0.000141771 19 6 -0.001150447 -0.001773192 -0.000415344 20 6 -0.000674850 -0.001205633 -0.000095246 21 6 -0.000454825 -0.002346185 0.003163635 22 6 0.000900592 0.000963571 -0.001511989 23 6 -0.001214891 0.000894386 0.001580815 24 6 0.000239984 -0.000132351 0.000611518 25 6 0.000189961 -0.000372125 -0.000443731 26 6 -0.000237688 0.002005969 -0.000349481 27 6 0.000066878 0.001574093 -0.001065656 28 6 -0.000223614 0.000192357 0.000835040 29 6 0.000143644 -0.002230319 0.000371085 30 6 0.000276960 -0.001331408 -0.000328656 31 6 -0.000418082 0.000502438 0.001636978 32 1 -0.000053869 -0.000014381 -0.000046293 33 1 -0.000067365 -0.000975656 -0.000407728 34 1 0.000448500 -0.000683321 -0.000141693 35 1 -0.000335541 0.000136823 -0.000182988 36 1 -0.000706442 -0.001678525 0.000402574 37 1 -0.000287296 -0.000233706 0.000645677 38 1 0.000262662 -0.000896190 -0.000429422 39 1 -0.000200102 0.000005326 0.000948025 40 1 -0.000194035 0.000510372 0.000572560 41 1 0.000252432 -0.000029299 -0.000922075 42 1 -0.000067014 0.001161086 -0.000410201 43 1 0.000877462 -0.000893185 0.000760017 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500490 RMS 0.001590326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006933486 RMS 0.001512793 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= 9.02D-04 DEPred=-3.96D-04 R=-2.28D+00 Trust test=-2.28D+00 RLast= 2.99D-01 DXMaxT set to 2.04D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00921 0.01111 0.01138 0.01177 Eigenvalues --- 0.01433 0.01530 0.01544 0.01577 0.01688 Eigenvalues --- 0.01690 0.01699 0.01785 0.01820 0.01943 Eigenvalues --- 0.02028 0.02066 0.02067 0.02101 0.02129 Eigenvalues --- 0.02136 0.02171 0.02171 0.02172 0.02190 Eigenvalues --- 0.02203 0.02206 0.02213 0.02240 0.02255 Eigenvalues --- 0.02265 0.02312 0.02447 0.02451 0.02510 Eigenvalues --- 0.02547 0.03268 0.04361 0.05511 0.06643 Eigenvalues --- 0.06823 0.07591 0.09395 0.12726 0.14167 Eigenvalues --- 0.15979 0.15992 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16081 Eigenvalues --- 0.16676 0.17732 0.19918 0.22002 0.22078 Eigenvalues --- 0.22176 0.22974 0.23462 0.23601 0.23655 Eigenvalues --- 0.23756 0.24100 0.24670 0.24968 0.24977 Eigenvalues --- 0.24987 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.25907 0.26270 0.27462 0.27932 0.30545 Eigenvalues --- 0.34314 0.34390 0.34951 0.34961 0.35260 Eigenvalues --- 0.35302 0.35354 0.35371 0.35440 0.35521 Eigenvalues --- 0.35523 0.35772 0.35787 0.35869 0.36073 Eigenvalues --- 0.39636 0.40976 0.41572 0.42357 0.42490 Eigenvalues --- 0.42828 0.43928 0.44364 0.45354 0.45477 Eigenvalues --- 0.46032 0.46590 0.46603 0.46817 0.47608 Eigenvalues --- 0.48182 0.48751 0.51557 0.51608 0.52053 Eigenvalues --- 0.53810 0.53919 0.54332 0.55727 0.56934 Eigenvalues --- 0.59377 0.62816 1.26273 RFO step: Lambda=-1.83781065D-04 EMin= 2.30401187D-03 Quartic linear search produced a step of -0.75163. Iteration 1 RMS(Cart)= 0.05616286 RMS(Int)= 0.00141377 Iteration 2 RMS(Cart)= 0.00225350 RMS(Int)= 0.00001245 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00001232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35139 0.00050 0.00573 -0.00223 0.00350 3.35489 R2 3.19202 0.00269 0.01075 -0.00165 0.00910 3.20112 R3 2.54387 -0.00165 -0.00574 0.00134 -0.00439 2.53948 R4 2.58082 0.00127 -0.00744 0.00352 -0.00393 2.57689 R5 1.81613 0.00575 0.00850 0.00030 0.00880 1.82494 R6 2.66379 -0.00170 0.00411 -0.00363 0.00048 2.66427 R7 2.57066 -0.00058 -0.00080 -0.00027 -0.00107 2.56959 R8 2.49951 -0.00508 -0.00542 -0.00125 -0.00668 2.49283 R9 2.55735 -0.00302 -0.00037 -0.00219 -0.00256 2.55479 R10 2.49617 -0.00017 -0.00091 0.00023 -0.00068 2.49549 R11 2.54304 0.00318 0.00452 0.00060 0.00511 2.54815 R12 2.72617 -0.00129 -0.00354 0.00030 -0.00324 2.72293 R13 2.53120 0.00090 -0.00231 0.00158 -0.00073 2.53047 R14 2.53776 0.00012 0.00268 -0.00101 0.00166 2.53942 R15 2.19754 -0.00080 -0.00050 -0.00004 -0.00054 2.19700 R16 2.04303 0.00002 0.00071 -0.00036 0.00036 2.04339 R17 2.03948 0.00061 0.00159 -0.00004 0.00156 2.04104 R18 2.92597 0.00055 -0.00103 0.00177 0.00074 2.92670 R19 2.05439 0.00105 0.00188 -0.00038 0.00150 2.05589 R20 2.06182 0.00145 0.00317 0.00037 0.00354 2.06536 R21 2.97045 0.00084 -0.00059 0.00110 0.00051 2.97095 R22 2.78603 0.00203 0.00132 0.00036 0.00168 2.78771 R23 2.64063 0.00076 0.00114 0.00067 0.00181 2.64244 R24 2.63920 0.00099 -0.00033 0.00057 0.00023 2.63942 R25 2.62206 0.00019 0.00080 -0.00039 0.00043 2.62248 R26 2.04560 0.00071 0.00134 -0.00001 0.00133 2.04693 R27 2.64597 -0.00255 -0.00002 -0.00241 -0.00243 2.64354 R28 2.60421 -0.00114 -0.00774 0.00228 -0.00547 2.59874 R29 2.05670 0.00039 0.00043 0.00023 0.00066 2.05736 R30 2.58090 0.00029 -0.00310 0.00144 -0.00168 2.57922 R31 2.61658 0.00045 0.00275 -0.00077 0.00197 2.61856 R32 2.05094 -0.00163 -0.00059 -0.00056 -0.00115 2.04979 R33 2.64517 -0.00069 -0.00541 0.00167 -0.00375 2.64143 R34 2.04184 0.00059 0.00111 0.00019 0.00130 2.04313 R35 2.78164 -0.00004 -0.00014 0.00002 -0.00012 2.78152 R36 2.65020 -0.00064 -0.00095 -0.00017 -0.00112 2.64908 R37 2.65168 -0.00136 -0.00116 -0.00078 -0.00193 2.64975 R38 2.61763 0.00117 0.00057 0.00079 0.00137 2.61900 R39 2.04731 0.00097 0.00231 0.00011 0.00242 2.04972 R40 2.65044 -0.00104 -0.00080 -0.00063 -0.00143 2.64900 R41 2.04730 0.00074 0.00173 0.00010 0.00183 2.04913 R42 2.65053 -0.00062 -0.00076 -0.00025 -0.00102 2.64951 R43 2.70081 0.00096 0.00090 0.00060 0.00150 2.70231 R44 2.61621 0.00142 0.00113 0.00077 0.00190 2.61811 R45 2.04780 0.00061 0.00160 -0.00001 0.00160 2.04940 R46 2.04701 0.00072 0.00135 0.00025 0.00159 2.04860 A1 1.55374 0.00028 -0.00095 0.00094 -0.00005 1.55368 A2 1.91489 -0.00263 -0.01358 -0.00010 -0.01368 1.90121 A3 1.79423 -0.00297 -0.00361 -0.00491 -0.00852 1.78570 A4 1.79329 -0.00422 -0.00460 -0.00562 -0.01022 1.78307 A5 1.91343 0.00133 -0.00011 0.00277 0.00266 1.91608 A6 2.11566 -0.00209 -0.00481 -0.00144 -0.00625 2.10942 A7 2.25355 0.00077 0.00480 -0.00124 0.00356 2.25712 A8 1.95526 0.00142 0.00323 0.00069 0.00390 1.95916 A9 2.00083 0.00485 0.00629 0.00655 0.01284 2.01367 A10 2.15662 -0.00245 -0.00374 -0.00306 -0.00681 2.14982 A11 2.12571 -0.00240 -0.00254 -0.00350 -0.00605 2.11966 A12 1.92299 0.00101 0.00203 0.00122 0.00324 1.92623 A13 2.22116 -0.00137 -0.00379 -0.00169 -0.00547 2.21568 A14 2.13903 0.00036 0.00176 0.00047 0.00223 2.14127 A15 1.95729 0.00214 0.00570 0.00074 0.00644 1.96373 A16 1.88259 -0.00095 -0.00442 -0.00097 -0.00539 1.87720 A17 1.90893 -0.00061 0.00145 -0.00152 -0.00007 1.90886 A18 1.92152 -0.00077 -0.00180 -0.00007 -0.00188 1.91964 A19 1.88241 -0.00029 -0.00163 0.00112 -0.00051 1.88190 A20 1.91093 0.00047 0.00071 0.00071 0.00141 1.91235 A21 1.83719 0.00241 -0.00087 -0.00087 -0.00170 1.83549 A22 1.95562 -0.00197 -0.00790 -0.00082 -0.00870 1.94693 A23 1.97019 -0.00377 -0.00885 -0.00716 -0.01599 1.95421 A24 1.92801 -0.00247 -0.00124 0.00363 0.00235 1.93036 A25 1.93492 0.00057 0.01041 0.00134 0.01170 1.94662 A26 1.83996 0.00500 0.00837 0.00402 0.01233 1.85229 A27 2.09377 -0.00574 -0.00220 -0.00314 -0.00534 2.08843 A28 2.11974 0.00693 -0.00098 0.00597 0.00499 2.12473 A29 2.06857 -0.00123 0.00266 -0.00279 -0.00010 2.06847 A30 2.07844 0.00129 0.00471 0.00013 0.00488 2.08332 A31 2.13063 -0.00084 -0.00148 0.00102 -0.00045 2.13018 A32 2.07282 -0.00044 -0.00395 -0.00098 -0.00492 2.06789 A33 2.06445 0.00075 0.00353 -0.00023 0.00327 2.06772 A34 2.09207 -0.00046 -0.00029 -0.00074 -0.00105 2.09102 A35 2.12559 -0.00031 -0.00369 0.00074 -0.00295 2.12264 A36 2.05675 -0.00035 -0.00945 0.00307 -0.00637 2.05038 A37 2.07412 0.00014 0.00500 -0.00193 0.00308 2.07719 A38 2.15061 0.00021 0.00396 -0.00118 0.00279 2.15340 A39 2.11362 0.00201 0.02222 -0.00640 0.01580 2.12942 A40 2.06150 0.00350 0.00803 0.00014 0.00815 2.06965 A41 2.10261 -0.00213 0.00849 -0.00571 0.00276 2.10537 A42 2.11872 -0.00143 -0.01703 0.00539 -0.01167 2.10705 A43 2.23613 -0.00284 -0.00123 -0.00405 -0.00529 2.23084 A44 2.04017 0.00220 0.00308 0.00158 0.00465 2.04482 A45 2.00688 0.00064 -0.00187 0.00248 0.00061 2.00749 A46 1.96821 -0.00117 -0.00210 -0.00058 -0.00270 1.96551 A47 2.19094 -0.00055 -0.00059 -0.00149 -0.00208 2.18886 A48 2.12229 0.00173 0.00306 0.00219 0.00526 2.12755 A49 1.94733 -0.00026 -0.00104 0.00012 -0.00096 1.94637 A50 2.09673 0.00057 0.00262 0.00014 0.00276 2.09949 A51 2.23900 -0.00031 -0.00158 -0.00012 -0.00169 2.23731 A52 2.00014 -0.00028 0.00087 -0.00104 -0.00019 1.99996 A53 2.09585 -0.00042 -0.00343 0.00095 -0.00248 2.09337 A54 2.18716 0.00070 0.00255 0.00005 0.00260 2.18977 A55 2.11884 0.00148 0.00395 0.00076 0.00471 2.12355 A56 2.08282 -0.00059 -0.00086 -0.00054 -0.00140 2.08142 A57 2.08152 -0.00089 -0.00309 -0.00022 -0.00331 2.07822 A58 2.10442 0.00057 0.00198 0.00012 0.00210 2.10652 A59 2.10951 -0.00063 -0.00297 -0.00008 -0.00305 2.10646 A60 2.06924 0.00006 0.00099 -0.00004 0.00095 2.07018 A61 2.08782 0.00064 0.00224 0.00011 0.00235 2.09017 A62 2.09842 0.00032 0.00170 0.00035 0.00205 2.10046 A63 2.09695 -0.00096 -0.00394 -0.00046 -0.00440 2.09255 A64 2.10009 -0.00149 -0.00513 -0.00031 -0.00544 2.09465 A65 2.09064 0.00062 0.00203 0.00022 0.00225 2.09289 A66 2.09246 0.00088 0.00310 0.00009 0.00319 2.09565 A67 2.08615 0.00104 0.00373 0.00023 0.00395 2.09010 A68 2.09704 -0.00104 -0.00430 -0.00038 -0.00469 2.09236 A69 2.09999 -0.00000 0.00058 0.00016 0.00073 2.10073 A70 2.10637 0.00013 0.00027 0.00007 0.00034 2.10671 A71 2.08028 -0.00071 -0.00355 -0.00018 -0.00373 2.07655 A72 2.09653 0.00058 0.00328 0.00011 0.00339 2.09992 A73 3.14066 0.00002 0.00064 -0.00282 -0.00218 3.13848 A74 3.14144 -0.00000 0.00005 -0.00047 -0.00042 3.14102 D1 -0.01244 0.00031 0.00224 0.00992 0.01216 -0.00029 D2 3.06615 0.00066 0.00952 0.01217 0.02167 3.08783 D3 0.00738 -0.00036 -0.00326 -0.01131 -0.01458 -0.00720 D4 3.13356 -0.00013 -0.00301 -0.00262 -0.00562 3.12794 D5 -2.91170 0.00113 0.00090 -0.00209 -0.00118 -2.91288 D6 -0.81549 -0.00143 -0.00542 0.00131 -0.00413 -0.81962 D7 1.25866 0.00101 -0.00622 0.00093 -0.00529 1.25337 D8 0.00140 0.00011 0.00029 0.00275 0.00305 0.00444 D9 3.13617 0.00006 0.00046 0.00076 0.00122 3.13739 D10 -0.00401 -0.00004 -0.00062 -0.00106 -0.00167 -0.00568 D11 3.14119 -0.00015 -0.00339 -0.00095 -0.00434 3.13686 D12 -0.00415 0.00009 -0.00053 0.00235 0.00181 -0.00234 D13 -3.11345 0.00005 0.00268 -0.00013 0.00255 -3.11090 D14 0.00170 -0.00012 0.00016 -0.00320 -0.00305 -0.00135 D15 -3.13321 -0.00007 -0.00000 -0.00125 -0.00125 -3.13446 D16 0.00538 -0.00001 0.00078 -0.00080 -0.00002 0.00536 D17 -3.13962 0.00009 0.00340 -0.00090 0.00249 -3.13712 D18 3.11137 -0.00003 -0.00303 0.00194 -0.00108 3.11029 D19 -0.03363 0.00006 -0.00041 0.00184 0.00143 -0.03220 D20 1.79231 -0.00030 -0.00418 0.00114 -0.00304 1.78927 D21 -0.32638 -0.00004 -0.00250 0.00142 -0.00108 -0.32746 D22 -2.40342 0.00029 -0.00160 0.00200 0.00039 -2.40303 D23 -1.31007 -0.00034 -0.00011 -0.00195 -0.00206 -1.31213 D24 2.85442 -0.00008 0.00157 -0.00167 -0.00010 2.85433 D25 0.77739 0.00025 0.00247 -0.00110 0.00137 0.77876 D26 0.01409 -0.00013 -0.00049 -0.00555 -0.00605 0.00804 D27 -3.06732 -0.00039 -0.00733 -0.00755 -0.01490 -3.08222 D28 -0.00853 -0.00016 -0.00210 -0.00329 -0.00540 -0.01393 D29 3.14129 -0.00002 -0.00083 0.00135 0.00051 -3.14139 D30 1.12694 0.00043 0.00404 0.00863 0.01268 1.13962 D31 -0.98742 0.00268 0.01466 0.00817 0.02284 -0.96458 D32 -3.02050 -0.00230 -0.00135 0.00019 -0.00117 -3.02168 D33 -3.06006 0.00011 0.00096 0.00785 0.00881 -3.05125 D34 1.10877 0.00237 0.01158 0.00738 0.01897 1.12774 D35 -0.92432 -0.00262 -0.00443 -0.00060 -0.00504 -0.92936 D36 -0.97596 0.00007 -0.00020 0.00933 0.00914 -0.96682 D37 -3.09032 0.00232 0.01043 0.00886 0.01929 -3.07102 D38 1.15978 -0.00266 -0.00558 0.00088 -0.00471 1.15507 D39 -0.12153 0.00090 0.07886 -0.01972 0.05914 -0.06239 D40 3.07128 0.00173 0.08931 -0.02060 0.06872 3.14000 D41 1.92088 0.00109 0.07211 -0.01897 0.05311 1.97399 D42 -1.16949 0.00191 0.08256 -0.01986 0.06269 -1.10680 D43 -2.27104 0.00339 0.08892 -0.01308 0.07585 -2.19519 D44 0.92177 0.00422 0.09937 -0.01396 0.08543 1.00720 D45 0.11675 0.00071 0.00447 -0.01023 -0.00575 0.11100 D46 -3.02711 0.00093 0.01286 -0.00761 0.00525 -3.02186 D47 -1.93956 -0.00027 0.00438 -0.00536 -0.00096 -1.94052 D48 1.19977 -0.00005 0.01276 -0.00274 0.01004 1.20981 D49 2.25694 -0.00059 -0.00496 -0.01280 -0.01778 2.23916 D50 -0.88692 -0.00038 0.00343 -0.01018 -0.00678 -0.89370 D51 -3.11362 0.00004 0.00560 0.00079 0.00639 -3.10724 D52 -0.02732 0.00022 -0.00768 0.00414 -0.00355 -0.03087 D53 -0.02175 -0.00052 -0.00468 0.00190 -0.00273 -0.02449 D54 3.06455 -0.00034 -0.01795 0.00525 -0.01267 3.05188 D55 0.05092 0.00201 0.01089 0.00547 0.01638 0.06730 D56 -3.11917 -0.00057 -0.00407 -0.00141 -0.00548 -3.12465 D57 -3.04017 0.00296 0.02136 0.00462 0.02601 -3.01417 D58 0.07292 0.00038 0.00640 -0.00226 0.00415 0.07707 D59 3.12965 0.00073 0.00832 0.00508 0.01340 -3.14014 D60 -0.06181 0.00014 -0.00102 -0.00030 -0.00132 -0.06313 D61 0.04150 0.00056 0.02106 0.00178 0.02285 0.06435 D62 3.13322 -0.00002 0.01172 -0.00360 0.00813 3.14135 D63 -3.09816 -0.00032 -0.00593 -0.00602 -0.01194 -3.11010 D64 0.10423 -0.00035 0.00177 -0.00544 -0.00365 0.10057 D65 0.09408 0.00024 0.00343 -0.00058 0.00285 0.09692 D66 -2.98672 0.00021 0.01113 0.00001 0.01114 -2.97559 D67 -0.04246 -0.00034 -0.00139 0.00015 -0.00123 -0.04369 D68 3.03548 -0.00031 -0.00944 -0.00049 -0.00992 3.02555 D69 3.07207 -0.00259 -0.01897 -0.00573 -0.02465 3.04741 D70 -0.04036 -0.00004 -0.00363 0.00121 -0.00243 -0.04278 D71 0.07902 -0.00012 -0.00141 -0.00055 -0.00196 0.07706 D72 -3.13078 0.00016 0.00631 0.00177 0.00809 -3.12269 D73 -3.06034 -0.00033 -0.00964 -0.00313 -0.01277 -3.07312 D74 0.01304 -0.00005 -0.00191 -0.00080 -0.00272 0.01033 D75 -0.00114 0.00038 0.00380 0.01100 0.01480 0.01367 D76 3.13173 0.00023 0.00241 0.00609 0.00849 3.14022 D77 -3.12575 0.00011 0.00347 0.00142 0.00490 -3.12085 D78 0.00712 -0.00004 0.00208 -0.00349 -0.00141 0.00571 D79 -3.04900 -0.00008 0.00154 -0.00439 -0.00286 -3.05186 D80 0.09197 -0.00009 0.00135 -0.00428 -0.00292 0.08904 D81 0.10176 0.00007 0.00297 0.00078 0.00376 0.10551 D82 -3.04046 0.00007 0.00279 0.00090 0.00369 -3.03677 D83 -3.13902 0.00000 0.00053 -0.00013 0.00040 -3.13862 D84 0.00946 0.00003 0.00178 -0.00031 0.00148 0.01093 D85 0.00320 0.00001 0.00072 -0.00025 0.00046 0.00367 D86 -3.13151 0.00003 0.00197 -0.00043 0.00154 -3.12997 D87 3.13991 -0.00002 -0.00085 -0.00007 -0.00092 3.13899 D88 -0.00057 -0.00002 -0.00113 0.00011 -0.00102 -0.00159 D89 -0.00230 -0.00003 -0.00103 0.00004 -0.00099 -0.00328 D90 3.14041 -0.00002 -0.00131 0.00023 -0.00108 3.13933 D91 -0.00178 0.00001 0.00010 0.00021 0.00031 -0.00146 D92 -3.14070 0.00002 0.00040 0.00008 0.00047 -3.14023 D93 3.13309 -0.00002 -0.00114 0.00038 -0.00076 3.13233 D94 -0.00584 -0.00001 -0.00085 0.00025 -0.00060 -0.00644 D95 -0.00058 -0.00002 -0.00062 0.00003 -0.00059 -0.00116 D96 -3.14134 -0.00000 -0.00019 0.00010 -0.00009 -3.14143 D97 3.13835 -0.00002 -0.00091 0.00017 -0.00074 3.13762 D98 -0.00241 -0.00000 -0.00047 0.00024 -0.00024 -0.00265 D99 0.00147 -0.00000 0.00031 -0.00024 0.00007 0.00154 D100 -3.14134 0.00001 0.00051 -0.00004 0.00047 -3.14087 D101 -3.14095 -0.00002 -0.00012 -0.00030 -0.00043 -3.14138 D102 -0.00058 -0.00000 0.00007 -0.00010 -0.00003 -0.00061 D103 -0.00002 0.00002 0.00052 0.00020 0.00072 0.00071 D104 3.14045 0.00002 0.00080 0.00001 0.00082 3.14127 D105 -3.14039 0.00001 0.00033 0.00000 0.00033 -3.14006 D106 0.00008 0.00001 0.00061 -0.00019 0.00042 0.00050 Item Value Threshold Converged? Maximum Force 0.006933 0.000002 NO RMS Force 0.001513 0.000001 NO Maximum Displacement 0.342283 0.000006 NO RMS Displacement 0.056479 0.000004 NO Predicted change in Energy=-2.662264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177066 5.352048 7.719258 2 9 0 -0.310151 7.415013 1.426970 3 9 0 2.940067 10.189743 4.805410 4 8 0 2.707399 5.936819 5.043221 5 1 0 1.758137 5.760232 5.025175 6 7 0 5.160994 6.074527 1.625812 7 7 0 4.928511 8.140287 2.526061 8 7 0 4.747067 7.186360 3.466717 9 7 0 1.881617 7.721629 8.754176 10 7 0 -0.087401 9.153313 15.959594 11 6 0 5.171864 7.422159 1.444883 12 6 0 4.885395 5.965478 2.911235 13 6 0 4.413439 7.539884 4.823161 14 6 0 2.912035 7.328473 5.138920 15 6 0 2.015273 8.115774 4.115364 16 6 0 1.213261 7.410515 3.212767 17 6 0 0.455456 8.110734 2.284705 18 6 0 0.414929 9.509020 2.276140 19 6 0 1.245834 10.173246 3.147669 20 6 0 2.047763 9.509532 4.030423 21 6 0 2.561369 7.847258 6.474616 22 6 0 2.198555 7.123171 7.598971 23 6 0 1.735077 5.497088 9.348096 24 6 0 1.631889 6.836567 9.734030 25 6 0 1.265916 7.312316 11.078001 26 6 0 1.101537 6.427257 12.152609 27 6 0 0.753202 6.897008 13.409094 28 6 0 0.564431 8.271371 13.610368 29 6 0 0.729370 9.165645 12.543203 30 6 0 1.077263 8.685312 11.291124 31 6 0 0.205164 8.759718 14.905490 32 1 0 5.372273 7.889447 0.490566 33 1 0 4.778058 5.051713 3.476977 34 1 0 1.207463 6.328066 3.173206 35 1 0 -0.308675 10.012421 1.637177 36 1 0 2.577382 8.923657 6.607592 37 1 0 1.565015 4.613675 9.947771 38 1 0 1.251501 5.361250 12.019781 39 1 0 0.628747 6.207485 14.236678 40 1 0 0.583453 10.228564 12.701466 41 1 0 1.206859 9.368571 10.459511 42 1 0 4.679627 8.585199 4.964784 43 1 0 4.990969 6.918455 5.512224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073540 0.000000 3 F 5.698770 5.447651 0.000000 4 O 2.790051 4.936390 4.265917 0.000000 5 H 2.756846 4.468020 4.589752 0.965716 0.000000 6 N 6.823188 5.636477 5.654853 4.209249 4.820154 7 N 6.504922 5.401630 3.653712 4.015557 4.686310 8 N 5.296575 5.457867 3.752021 2.864780 3.660100 9 N 2.602549 7.654137 4.775422 4.199839 4.215184 10 N 9.353104 14.637911 11.604118 11.718529 11.596573 11 C 7.254099 5.482050 4.892196 4.607370 5.218623 12 C 5.552336 5.594452 5.021616 3.047926 3.780292 13 C 4.263258 5.819108 3.031978 2.351343 3.202905 14 C 3.332354 4.916152 2.880778 1.409870 1.950333 15 C 4.544492 3.623000 2.373343 2.467347 2.538199 16 C 5.047244 2.347313 3.639022 2.784743 2.511005 17 C 6.333139 1.343834 4.104818 4.172118 3.838230 18 C 7.071992 2.373119 3.638256 5.066831 4.838885 19 C 6.708992 3.604129 2.370401 4.865861 4.823088 20 C 5.559578 4.089589 1.363634 3.771626 3.889816 21 C 2.814764 5.823332 2.901189 2.391651 2.664909 22 C 1.775333 6.668762 4.213988 2.863252 2.945505 23 C 1.693961 8.402716 6.641461 4.435168 4.330984 24 C 2.561312 8.550635 6.102984 4.895911 4.831950 25 C 3.994245 9.779414 7.101250 6.355189 6.268010 26 C 4.686943 10.863143 8.456821 7.304979 7.188627 27 C 6.065354 12.040363 9.468255 8.644575 8.520109 28 C 6.769654 12.244731 9.319393 9.134465 9.024206 29 C 6.317419 11.301148 8.112298 8.401645 8.317208 30 C 5.007838 10.041918 6.913598 7.017681 6.948511 31 C 8.194055 13.555231 10.561073 10.559085 10.441708 32 H 8.300707 5.778571 5.461215 5.625031 6.177233 33 H 4.985209 5.973072 5.616253 2.743021 3.466820 34 H 4.749667 2.556159 4.536360 2.428959 2.013819 35 H 8.055414 2.605900 4.541306 6.108058 5.816473 36 H 3.761974 6.119861 2.232123 3.374220 3.630766 37 H 2.426122 9.163394 7.708902 5.206761 5.058047 38 H 4.399006 10.902493 8.843797 7.150056 7.024271 39 H 6.753208 12.900708 10.495207 9.429406 9.291251 40 H 7.151392 11.654564 8.240317 9.032105 8.959426 41 H 4.958099 9.365068 5.970527 6.585191 6.546452 42 H 4.929828 6.227629 2.371926 3.302991 4.064381 43 H 3.904187 6.711017 3.925190 2.529479 3.468414 6 7 8 9 10 6 N 0.000000 7 N 2.265361 0.000000 8 N 2.190077 1.351936 0.000000 9 N 8.017533 6.946096 6.037760 0.000000 10 N 15.571829 14.375165 13.539311 7.605576 0.000000 11 C 1.359766 1.320558 2.079391 8.021295 15.534915 12 C 1.319151 2.209075 1.348424 6.800494 14.323081 13 C 3.595713 2.429496 1.440913 4.679320 12.119440 14 C 4.355700 3.398859 2.486725 3.779737 11.376011 15 C 4.501124 3.318650 2.957575 4.657444 12.074083 16 C 4.459584 3.848015 3.550003 5.590233 12.930995 17 C 5.169368 4.479659 4.546377 6.636218 13.725314 18 C 5.894387 4.723167 5.057632 6.878291 13.697290 19 C 5.868902 4.252226 4.613232 6.152038 12.921424 20 C 5.222415 3.526563 3.605709 5.053518 12.123981 21 C 5.780271 4.613059 3.776443 2.382066 9.934110 22 C 6.749395 5.849923 4.855351 1.339067 8.902083 23 C 8.467822 7.982774 6.820289 2.307119 7.771828 24 C 8.875724 8.032572 7.007560 1.343805 6.861553 25 C 10.297943 9.340011 8.370539 2.438603 5.389869 26 C 11.287917 10.500030 9.450442 3.719311 4.830951 27 C 12.607571 11.722600 10.718468 4.860204 3.507502 28 C 13.022446 11.913196 11.025668 5.061600 2.592598 29 C 12.181286 10.909961 10.121366 4.215397 3.512690 30 C 10.812554 9.589342 8.771298 2.830508 4.834260 31 C 14.426377 13.264386 12.407653 6.459627 1.162603 32 H 2.151129 2.098353 3.121328 8.972185 16.452848 33 H 2.149326 3.235145 2.134896 6.585337 14.011122 34 H 4.253130 4.189169 3.653986 5.791695 13.158663 35 H 6.739763 5.632327 6.074073 7.790814 14.349865 36 H 6.293705 4.774973 4.194142 2.556714 9.726960 37 H 9.182601 8.878731 7.664739 3.344291 7.712380 38 H 11.127781 10.553396 9.418329 4.078310 5.629788 39 H 13.401227 12.623875 11.571984 5.824100 3.487006 40 H 12.683849 11.259631 10.576922 4.852942 3.495941 41 H 10.223510 8.848672 8.135987 2.464931 5.654410 42 H 4.205226 2.491437 2.050733 4.788957 11.997214 43 H 3.980619 3.227064 2.077345 4.563268 11.829284 11 12 13 14 15 11 C 0.000000 12 C 2.086665 0.000000 13 C 3.464366 2.521302 0.000000 14 C 4.331456 3.273299 1.548745 0.000000 15 C 4.192450 3.783028 2.565897 1.572161 0.000000 16 C 4.335446 3.957730 3.584864 2.569558 1.398319 17 C 4.839829 4.961756 4.736587 3.846200 2.405071 18 C 5.260647 5.739782 5.133507 4.380163 2.808020 19 C 5.087403 5.568448 4.446975 3.851498 2.400346 20 C 4.560938 4.676009 3.178737 2.594755 1.396722 21 C 5.682747 4.651869 2.500389 1.475192 2.436471 22 C 6.841254 5.525779 3.575539 2.569641 3.626896 23 C 8.830525 7.181718 5.641070 4.738815 5.858115 24 C 9.032402 7.608852 5.687557 4.795392 5.775184 25 C 10.395453 9.033863 7.005833 6.163007 7.048786 26 C 11.498382 9.996691 8.119571 7.299447 8.263372 27 C 12.764901 11.320240 9.355686 8.558184 9.457887 28 C 13.036435 11.766875 9.621067 8.841139 9.606469 29 C 12.080902 10.967608 8.707152 7.934900 8.589775 30 C 10.738239 9.598016 7.367266 6.561785 7.259185 31 C 14.409896 13.174768 10.993221 10.235307 10.959834 32 H 1.081316 3.130231 4.451173 5.289107 4.945688 33 H 3.146983 1.080070 2.852395 3.380493 4.174804 34 H 4.461010 3.705035 3.803832 2.787546 2.176263 35 H 6.064878 6.706663 6.209854 5.462486 3.890940 36 H 5.969874 5.266954 2.910348 2.193992 2.679522 37 H 9.653809 7.897160 6.552697 5.684157 6.817947 38 H 11.464949 9.825269 8.156938 7.346672 8.405389 39 H 13.628842 12.101375 10.232960 9.446651 10.392546 40 H 12.475579 11.512134 9.163267 8.427629 8.957406 41 H 10.038591 9.060307 6.737558 5.947968 6.516996 42 H 3.739607 3.335018 1.087932 2.175791 2.835605 43 H 4.102402 2.772086 1.092942 2.151613 3.498508 16 17 18 19 20 16 C 0.000000 17 C 1.387758 0.000000 18 C 2.432761 1.398900 0.000000 19 C 2.763690 2.371363 1.375195 0.000000 20 C 2.402255 2.745835 2.396592 1.364866 0.000000 21 C 3.556375 4.696770 4.999586 4.267251 3.000171 22 C 4.504682 5.679357 6.099683 5.479483 4.295579 23 C 6.447926 7.639376 8.237169 7.781459 6.668968 24 C 6.559842 7.648525 8.015180 7.393417 6.312593 25 C 7.866023 8.866587 9.111665 8.430628 7.423436 26 C 8.994446 10.031303 10.368864 9.754087 8.738746 27 C 10.219610 11.194365 11.440267 10.783009 9.821438 28 C 10.453332 11.327326 11.402581 10.655962 9.772854 29 C 9.506401 10.316232 10.277614 9.463512 8.621127 30 C 8.179453 9.046124 9.076735 8.279990 7.371498 31 C 11.813398 12.639938 12.653297 11.888121 11.055518 32 H 4.993710 5.238606 5.512399 5.413264 5.119338 33 H 4.282702 5.428076 6.351888 6.230180 5.256707 34 H 1.083187 2.129050 3.398721 3.845457 3.400391 35 H 3.401277 2.149326 1.088710 2.173464 3.396074 36 H 3.959199 4.883724 4.876507 3.912232 2.695468 37 H 7.301117 8.496065 9.172841 8.789317 7.695289 38 H 9.042369 10.147170 10.622730 10.093053 9.037263 39 H 11.104753 12.103802 12.409686 11.792971 10.820571 40 H 9.918340 10.630639 10.451486 9.576892 8.823163 41 H 7.506618 8.305071 8.222800 7.356090 6.485381 42 H 4.057727 5.025094 5.125417 4.196991 2.941791 43 H 4.449799 5.692916 6.174415 5.496437 4.191883 21 22 23 24 25 21 C 0.000000 22 C 1.385681 0.000000 23 C 3.803018 2.432775 0.000000 24 C 3.536835 2.227493 1.397783 0.000000 25 C 4.812017 3.606832 2.551027 1.471914 0.000000 26 C 6.032173 4.735331 3.021901 2.509648 1.401833 27 C 7.229068 5.991471 4.406309 3.779133 2.422675 28 C 7.422034 6.334479 5.218623 4.268973 2.797276 29 C 6.474728 5.547579 4.967743 3.759069 2.422711 30 C 5.109173 4.162880 3.791155 2.479922 1.402187 31 C 8.801358 7.748362 6.623445 5.698952 4.227273 32 H 6.611492 7.822346 9.869570 10.026996 11.370533 33 H 4.659896 5.285415 6.627830 7.227364 8.673006 34 H 3.878185 4.604548 6.252853 6.594173 7.966050 35 H 6.027097 7.083570 9.166429 8.911277 9.944800 36 H 1.084700 2.089999 4.467798 3.876147 4.929596 37 H 4.848874 3.495111 1.081179 2.234145 2.941011 38 H 6.216498 4.852302 2.718492 2.746983 2.166522 39 H 8.165383 6.882000 5.062298 4.655736 3.406446 40 H 6.953878 6.187687 5.912546 4.627153 3.406742 41 H 4.475319 3.769346 4.062345 2.667962 2.148069 42 H 2.703917 3.902844 6.117208 5.923861 7.116535 43 H 2.773415 3.491991 5.228291 5.395718 6.708876 26 27 28 29 30 26 C 0.000000 27 C 1.385914 0.000000 28 C 2.411286 1.401791 0.000000 29 C 2.791029 2.428385 1.402061 0.000000 30 C 2.416932 2.790850 2.411066 1.385442 0.000000 31 C 3.717824 2.451374 1.429999 2.453563 3.718835 32 H 12.505216 13.755331 13.978212 12.978878 11.650432 33 H 9.522370 10.874352 11.437066 10.747687 9.378690 34 H 8.980576 10.261748 10.635990 9.801902 8.454239 35 H 11.198947 12.223396 12.130576 10.987991 9.842801 36 H 6.257583 7.327713 7.315486 6.221349 4.923681 37 H 2.892266 4.225330 5.272052 5.306129 4.315174 38 H 1.084667 2.130034 3.386862 3.875566 3.407446 39 H 2.148295 1.084355 2.157782 3.410087 3.875188 40 H 3.875512 3.410105 2.158025 1.084497 2.148148 41 H 3.395439 3.874851 3.397715 2.147311 1.084075 42 H 8.314101 9.464311 9.580159 8.565855 7.280771 43 H 7.711269 8.962125 9.327624 8.523247 7.199622 31 32 33 34 35 31 C 0.000000 32 H 15.337745 0.000000 33 H 12.855799 4.162268 0.000000 34 H 12.023478 5.194238 3.804011 0.000000 35 H 13.337219 6.172106 7.339505 4.269957 0.000000 36 H 8.631883 6.804338 5.443866 4.517608 5.849765 37 H 6.604381 10.708157 7.237866 6.997265 10.085789 38 H 4.579489 12.501814 9.247266 8.899358 11.483293 39 H 2.672195 14.638498 11.589813 11.079254 13.194836 40 H 2.675506 13.323301 11.379178 10.314602 11.102301 41 H 4.597915 10.904969 8.952347 7.895247 8.974684 42 H 10.902702 4.580661 3.835203 4.512242 6.163853 43 H 10.701758 5.128866 2.769890 4.487147 7.257743 36 37 38 39 40 36 H 0.000000 37 H 5.545956 0.000000 38 H 6.613660 2.224947 0.000000 39 H 8.329329 4.670284 2.453277 0.000000 40 H 6.543228 6.330346 4.960012 4.304416 0.000000 41 H 4.112610 4.795747 4.300588 4.959200 2.480843 42 H 2.689388 7.092529 8.480500 10.393804 8.907050 43 H 3.323563 6.059971 7.665299 9.780110 9.059151 41 42 43 41 H 0.000000 42 H 6.547199 0.000000 43 H 6.693146 1.781758 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3163150 0.0582305 0.0551200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9497948213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.028285 -0.009715 0.005194 Rot= 0.999999 0.000105 -0.000061 -0.001158 Ang= 0.13 deg. B after Tr= 0.026456 -0.019295 0.010105 Rot= 0.999999 0.000507 -0.000249 -0.000916 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37467468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2447 1989. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 2465 2035. Error on total polarization charges = 0.00605 SCF Done: E(RAPF) = -1753.53363424 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000387014 -0.000175720 -0.000010313 2 9 0.000052839 0.000181821 0.000129011 3 9 0.000346642 -0.000471206 0.000583627 4 8 0.001038867 -0.000226307 -0.000380540 5 1 -0.001021556 0.000012430 -0.000285927 6 7 -0.000245892 0.000496872 0.000277322 7 7 -0.000243885 -0.000495822 -0.000236946 8 7 -0.000032919 0.000209386 0.000810177 9 7 -0.000179051 -0.000272165 0.000357743 10 7 0.000056215 0.000017671 -0.000183314 11 6 0.000383251 0.000098251 -0.000554763 12 6 0.000119238 -0.000043706 -0.000078208 13 6 -0.000264814 -0.000002152 -0.000366817 14 6 -0.000118423 0.000356110 -0.000372581 15 6 0.000451724 0.000241069 0.000587848 16 6 -0.000288529 -0.000058205 0.000249545 17 6 -0.000118922 0.000121844 -0.000170649 18 6 0.000127534 -0.000358683 -0.000002767 19 6 -0.000210287 0.000006890 -0.000007416 20 6 0.000139977 -0.000620350 -0.000433322 21 6 0.000011269 0.000337271 0.000293541 22 6 0.000436579 0.000189132 -0.000207847 23 6 0.000406490 -0.000007973 0.000292823 24 6 -0.000335216 0.000256917 -0.000183763 25 6 0.000018764 -0.000125834 -0.000074490 26 6 -0.000042448 0.000336671 -0.000004821 27 6 0.000037864 0.000187517 -0.000244897 28 6 -0.000030156 0.000152951 0.000097371 29 6 0.000055797 -0.000384597 -0.000028050 30 6 0.000025034 -0.000091798 0.000016041 31 6 -0.000101223 -0.000072018 0.000342207 32 1 0.000041720 0.000052367 -0.000168016 33 1 -0.000051570 -0.000161564 0.000039683 34 1 0.000089868 -0.000088934 -0.000180506 35 1 -0.000050362 0.000038523 -0.000055717 36 1 -0.000076889 0.000230796 -0.000142888 37 1 -0.000019669 -0.000027002 0.000149491 38 1 0.000049957 -0.000161687 -0.000064262 39 1 -0.000028780 -0.000015223 0.000148570 40 1 -0.000031670 0.000099761 0.000088835 41 1 0.000037450 -0.000001404 -0.000134949 42 1 -0.000054629 0.000345889 -0.000097376 43 1 0.000006824 -0.000107791 0.000207311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038867 RMS 0.000272780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439524 RMS 0.000284579 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.30D-04 DEPred=-2.66D-04 R= 4.86D-01 Trust test= 4.86D-01 RLast= 1.24D-01 DXMaxT set to 2.04D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00898 0.01114 0.01137 0.01178 Eigenvalues --- 0.01415 0.01522 0.01551 0.01643 0.01688 Eigenvalues --- 0.01692 0.01729 0.01784 0.01821 0.01955 Eigenvalues --- 0.02032 0.02067 0.02067 0.02103 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02176 0.02203 Eigenvalues --- 0.02203 0.02206 0.02219 0.02248 0.02259 Eigenvalues --- 0.02276 0.02317 0.02452 0.02461 0.02510 Eigenvalues --- 0.02549 0.03237 0.04346 0.05494 0.06497 Eigenvalues --- 0.07192 0.07779 0.09472 0.12662 0.13424 Eigenvalues --- 0.15972 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16165 Eigenvalues --- 0.16430 0.17325 0.19772 0.22002 0.22148 Eigenvalues --- 0.22322 0.22982 0.23463 0.23614 0.23672 Eigenvalues --- 0.23867 0.24095 0.24687 0.24954 0.24970 Eigenvalues --- 0.24985 0.24998 0.24998 0.25000 0.25320 Eigenvalues --- 0.26124 0.26709 0.27600 0.28011 0.34310 Eigenvalues --- 0.34354 0.34776 0.34952 0.34973 0.35301 Eigenvalues --- 0.35353 0.35372 0.35441 0.35507 0.35522 Eigenvalues --- 0.35675 0.35780 0.35820 0.35913 0.37188 Eigenvalues --- 0.39674 0.40976 0.41592 0.42145 0.42341 Eigenvalues --- 0.43829 0.44095 0.44580 0.45354 0.45483 Eigenvalues --- 0.46330 0.46600 0.46626 0.47207 0.48105 Eigenvalues --- 0.48389 0.48803 0.51541 0.51992 0.52079 Eigenvalues --- 0.53821 0.53980 0.54533 0.55612 0.57098 Eigenvalues --- 0.59448 0.63248 1.26296 RFO step: Lambda=-4.82354606D-05 EMin= 2.31231372D-03 Quartic linear search produced a step of -0.21118. Iteration 1 RMS(Cart)= 0.01126780 RMS(Int)= 0.00002496 Iteration 2 RMS(Cart)= 0.00004816 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35489 0.00029 0.00087 -0.00077 0.00010 3.35499 R2 3.20112 0.00031 0.00110 -0.00104 0.00006 3.20118 R3 2.53948 -0.00021 -0.00068 0.00084 0.00015 2.53963 R4 2.57689 0.00032 -0.00126 0.00256 0.00130 2.57819 R5 1.82494 0.00101 0.00053 0.00068 0.00121 1.82615 R6 2.66427 0.00025 0.00105 -0.00157 -0.00052 2.66375 R7 2.56959 -0.00021 0.00000 -0.00035 -0.00035 2.56924 R8 2.49283 0.00015 -0.00011 0.00004 -0.00007 2.49276 R9 2.55479 0.00032 0.00044 -0.00052 -0.00009 2.55470 R10 2.49549 0.00006 -0.00011 0.00025 0.00013 2.49563 R11 2.54815 0.00006 0.00019 -0.00003 0.00016 2.54831 R12 2.72293 -0.00013 -0.00031 0.00022 -0.00010 2.72283 R13 2.53047 0.00022 -0.00050 0.00116 0.00066 2.53113 R14 2.53942 -0.00027 0.00040 -0.00102 -0.00062 2.53880 R15 2.19700 -0.00017 -0.00003 -0.00007 -0.00010 2.19691 R16 2.04339 0.00018 0.00012 0.00012 0.00025 2.04364 R17 2.04104 0.00016 0.00012 0.00016 0.00028 2.04132 R18 2.92670 -0.00024 -0.00045 0.00031 -0.00014 2.92657 R19 2.05589 0.00031 0.00021 0.00021 0.00043 2.05632 R20 2.06536 0.00020 0.00014 0.00029 0.00044 2.06580 R21 2.97095 -0.00127 -0.00027 -0.00291 -0.00318 2.96777 R22 2.78771 0.00065 0.00001 0.00122 0.00124 2.78895 R23 2.64244 0.00012 -0.00006 0.00040 0.00034 2.64278 R24 2.63942 -0.00123 -0.00014 -0.00168 -0.00182 2.63760 R25 2.62248 0.00011 0.00013 -0.00003 0.00010 2.62259 R26 2.04693 0.00009 0.00010 0.00005 0.00014 2.04707 R27 2.64354 -0.00017 0.00051 -0.00126 -0.00076 2.64278 R28 2.59874 0.00008 -0.00102 0.00179 0.00077 2.59951 R29 2.05736 0.00008 -0.00002 0.00023 0.00021 2.05757 R30 2.57922 0.00007 -0.00052 0.00094 0.00042 2.57964 R31 2.61856 0.00035 0.00035 -0.00007 0.00028 2.61884 R32 2.04979 0.00021 0.00008 0.00030 0.00038 2.05016 R33 2.64143 -0.00005 -0.00073 0.00111 0.00038 2.64181 R34 2.04313 0.00011 0.00004 0.00020 0.00024 2.04337 R35 2.78152 -0.00007 -0.00001 -0.00011 -0.00012 2.78139 R36 2.64908 -0.00013 -0.00003 -0.00019 -0.00022 2.64886 R37 2.64975 -0.00013 0.00008 -0.00045 -0.00036 2.64939 R38 2.61900 0.00008 -0.00013 0.00042 0.00029 2.61929 R39 2.04972 0.00017 0.00014 0.00019 0.00033 2.05005 R40 2.64900 -0.00011 0.00008 -0.00039 -0.00031 2.64869 R41 2.04913 0.00013 0.00010 0.00014 0.00024 2.04938 R42 2.64951 -0.00008 0.00000 -0.00017 -0.00017 2.64934 R43 2.70231 0.00014 -0.00006 0.00042 0.00036 2.70266 R44 2.61811 0.00013 -0.00008 0.00044 0.00035 2.61846 R45 2.04940 0.00012 0.00011 0.00009 0.00020 2.04960 R46 2.04860 0.00011 0.00004 0.00021 0.00025 2.04885 A1 1.55368 0.00011 -0.00026 0.00089 0.00062 1.55431 A2 1.90121 -0.00033 -0.00093 -0.00029 -0.00122 1.89999 A3 1.78570 0.00047 0.00079 -0.00065 0.00014 1.78584 A4 1.78307 0.00051 0.00087 -0.00060 0.00027 1.78333 A5 1.91608 -0.00038 -0.00059 0.00028 -0.00032 1.91577 A6 2.10942 0.00018 -0.00003 0.00021 0.00018 2.10960 A7 2.25712 0.00020 0.00060 -0.00048 0.00012 2.25724 A8 1.95916 0.00036 0.00008 0.00094 0.00102 1.96018 A9 2.01367 -0.00053 -0.00095 0.00077 -0.00018 2.01349 A10 2.14982 0.00024 0.00039 -0.00035 0.00003 2.14985 A11 2.11966 0.00030 0.00056 -0.00040 0.00016 2.11983 A12 1.92623 -0.00007 -0.00011 0.00021 0.00009 1.92633 A13 2.21568 -0.00001 0.00009 -0.00055 -0.00046 2.21523 A14 2.14127 0.00008 0.00002 0.00034 0.00037 2.14163 A15 1.96373 0.00016 0.00024 0.00021 0.00045 1.96418 A16 1.87720 -0.00009 -0.00010 -0.00088 -0.00098 1.87621 A17 1.90886 0.00006 0.00042 0.00014 0.00056 1.90942 A18 1.91964 -0.00012 -0.00011 -0.00079 -0.00091 1.91874 A19 1.88190 -0.00010 -0.00035 0.00049 0.00014 1.88204 A20 1.91235 0.00009 -0.00010 0.00088 0.00078 1.91312 A21 1.83549 0.00010 0.00012 0.00135 0.00146 1.83695 A22 1.94693 -0.00009 -0.00038 0.00055 0.00018 1.94710 A23 1.95421 0.00056 0.00089 0.00293 0.00383 1.95803 A24 1.93036 -0.00015 -0.00085 -0.00081 -0.00165 1.92871 A25 1.94662 -0.00017 0.00046 -0.00150 -0.00105 1.94557 A26 1.85229 -0.00026 -0.00025 -0.00250 -0.00276 1.84953 A27 2.08843 0.00107 0.00051 0.00226 0.00277 2.09120 A28 2.12473 -0.00144 -0.00133 -0.00168 -0.00301 2.12173 A29 2.06847 0.00037 0.00077 -0.00053 0.00024 2.06871 A30 2.08332 -0.00032 0.00029 -0.00131 -0.00101 2.08231 A31 2.13018 0.00024 -0.00032 0.00146 0.00114 2.13132 A32 2.06789 0.00008 -0.00007 -0.00022 -0.00029 2.06760 A33 2.06772 0.00013 0.00030 -0.00016 0.00014 2.06786 A34 2.09102 -0.00009 0.00014 -0.00069 -0.00055 2.09047 A35 2.12264 -0.00003 -0.00041 0.00075 0.00033 2.12298 A36 2.05038 0.00007 -0.00131 0.00252 0.00121 2.05159 A37 2.07719 -0.00004 0.00076 -0.00151 -0.00075 2.07644 A38 2.15340 -0.00003 0.00052 -0.00107 -0.00054 2.15285 A39 2.12942 -0.00022 0.00291 -0.00541 -0.00251 2.12691 A40 2.06965 -0.00102 0.00053 -0.00345 -0.00292 2.06674 A41 2.10537 0.00090 0.00180 -0.00045 0.00135 2.10672 A42 2.10705 0.00013 -0.00232 0.00410 0.00178 2.10883 A43 2.23084 0.00111 0.00077 0.00186 0.00263 2.23348 A44 2.04482 -0.00070 -0.00012 -0.00208 -0.00220 2.04262 A45 2.00749 -0.00041 -0.00065 0.00021 -0.00045 2.00704 A46 1.96551 -0.00039 -0.00002 -0.00110 -0.00112 1.96439 A47 2.18886 0.00081 0.00027 0.00160 0.00187 2.19073 A48 2.12755 -0.00041 -0.00025 -0.00036 -0.00061 2.12693 A49 1.94637 -0.00009 -0.00009 -0.00016 -0.00026 1.94611 A50 2.09949 0.00016 0.00015 0.00042 0.00058 2.10007 A51 2.23731 -0.00006 -0.00009 -0.00028 -0.00036 2.23695 A52 1.99996 0.00002 0.00028 -0.00053 -0.00025 1.99971 A53 2.09337 -0.00008 -0.00044 0.00053 0.00009 2.09346 A54 2.18977 0.00007 0.00017 0.00002 0.00019 2.18996 A55 2.12355 0.00017 0.00012 0.00049 0.00060 2.12415 A56 2.08142 -0.00007 0.00005 -0.00035 -0.00030 2.08113 A57 2.07822 -0.00010 -0.00017 -0.00014 -0.00031 2.07791 A58 2.10652 0.00007 0.00011 0.00008 0.00019 2.10671 A59 2.10646 -0.00008 -0.00019 -0.00010 -0.00029 2.10617 A60 2.07018 0.00001 0.00008 0.00002 0.00010 2.07028 A61 2.09017 0.00010 0.00013 0.00015 0.00028 2.09045 A62 2.10046 0.00004 0.00005 0.00025 0.00029 2.10076 A63 2.09255 -0.00014 -0.00018 -0.00040 -0.00057 2.09198 A64 2.09465 -0.00021 -0.00029 -0.00032 -0.00061 2.09404 A65 2.09289 0.00005 0.00010 0.00009 0.00018 2.09307 A66 2.09565 0.00016 0.00020 0.00023 0.00043 2.09607 A67 2.09010 0.00015 0.00021 0.00024 0.00045 2.09055 A68 2.09236 -0.00015 -0.00022 -0.00037 -0.00059 2.09177 A69 2.10073 0.00000 0.00001 0.00013 0.00014 2.10086 A70 2.10671 -0.00000 0.00000 -0.00001 -0.00000 2.10671 A71 2.07655 -0.00009 -0.00021 -0.00018 -0.00039 2.07617 A72 2.09992 0.00009 0.00020 0.00018 0.00039 2.10031 A73 3.13848 0.00018 0.00064 0.00583 0.00647 3.14495 A74 3.14102 0.00002 0.00010 0.00068 0.00078 3.14180 D1 -0.00029 -0.00021 -0.00194 -0.00453 -0.00647 -0.00676 D2 3.08783 -0.00014 -0.00190 -0.00160 -0.00350 3.08433 D3 -0.00720 0.00023 0.00216 0.00480 0.00696 -0.00024 D4 3.12794 0.00006 0.00034 0.00182 0.00216 3.13010 D5 -2.91288 0.00027 0.00050 0.00711 0.00761 -2.90527 D6 -0.81962 0.00011 -0.00065 0.00726 0.00661 -0.81301 D7 1.25337 0.00010 -0.00063 0.00643 0.00580 1.25917 D8 0.00444 -0.00012 -0.00056 -0.00220 -0.00276 0.00169 D9 3.13739 -0.00000 -0.00013 0.00044 0.00031 3.13770 D10 -0.00568 0.00005 0.00018 0.00092 0.00109 -0.00458 D11 3.13686 0.00001 -0.00004 0.00011 0.00007 3.13693 D12 -0.00234 -0.00009 -0.00053 -0.00174 -0.00227 -0.00462 D13 -3.11090 -0.00007 0.00021 -0.00198 -0.00176 -3.11266 D14 -0.00135 0.00013 0.00069 0.00248 0.00316 0.00181 D15 -3.13446 0.00001 0.00026 -0.00011 0.00015 -3.13430 D16 0.00536 0.00002 0.00022 0.00053 0.00075 0.00611 D17 -3.13712 0.00006 0.00043 0.00129 0.00172 -3.13540 D18 3.11029 -0.00001 -0.00062 0.00080 0.00018 3.11047 D19 -0.03220 0.00003 -0.00042 0.00157 0.00115 -0.03105 D20 1.78927 -0.00008 -0.00053 -0.00138 -0.00192 1.78735 D21 -0.32746 0.00003 -0.00048 0.00008 -0.00040 -0.32786 D22 -2.40303 -0.00006 -0.00053 -0.00054 -0.00107 -2.40410 D23 -1.31213 -0.00004 0.00040 -0.00169 -0.00129 -1.31341 D24 2.85433 0.00007 0.00046 -0.00023 0.00023 2.85456 D25 0.77876 -0.00002 0.00040 -0.00084 -0.00044 0.77832 D26 0.00804 0.00013 0.00114 0.00295 0.00409 0.01213 D27 -3.08222 0.00002 0.00109 0.00007 0.00116 -3.08106 D28 -0.01393 0.00005 0.00055 0.00079 0.00134 -0.01259 D29 -3.14139 -0.00003 -0.00034 -0.00090 -0.00124 3.14055 D30 1.13962 -0.00021 -0.00154 -0.00261 -0.00415 1.13547 D31 -0.96458 -0.00008 -0.00070 -0.00364 -0.00435 -0.96893 D32 -3.02168 0.00044 -0.00013 0.00095 0.00082 -3.02086 D33 -3.05125 -0.00030 -0.00159 -0.00414 -0.00573 -3.05698 D34 1.12774 -0.00017 -0.00075 -0.00517 -0.00592 1.12181 D35 -0.92936 0.00035 -0.00018 -0.00058 -0.00076 -0.93012 D36 -0.96682 -0.00032 -0.00198 -0.00324 -0.00523 -0.97205 D37 -3.07102 -0.00019 -0.00114 -0.00427 -0.00542 -3.07644 D38 1.15507 0.00033 -0.00057 0.00032 -0.00025 1.15481 D39 -0.06239 0.00022 0.00967 0.00037 0.01004 -0.05236 D40 3.14000 0.00024 0.01058 -0.00069 0.00990 -3.13329 D41 1.97399 0.00019 0.00905 0.00187 0.01092 1.98491 D42 -1.10680 0.00021 0.00996 0.00082 0.01077 -1.09603 D43 -2.19519 -0.00025 0.00897 -0.00193 0.00703 -2.18816 D44 1.00720 -0.00023 0.00988 -0.00299 0.00689 1.01409 D45 0.11100 0.00017 0.00247 0.00011 0.00258 0.11358 D46 -3.02186 0.00020 0.00250 0.00218 0.00468 -3.01717 D47 -1.94052 -0.00021 0.00143 -0.00251 -0.00108 -1.94160 D48 1.20981 -0.00018 0.00147 -0.00045 0.00102 1.21083 D49 2.23916 0.00023 0.00236 0.00089 0.00325 2.24241 D50 -0.89370 0.00026 0.00239 0.00296 0.00535 -0.88834 D51 -3.10724 0.00007 0.00022 0.00096 0.00118 -3.10605 D52 -0.03087 -0.00004 -0.00141 -0.00026 -0.00167 -0.03254 D53 -0.02449 -0.00001 -0.00074 0.00194 0.00120 -0.02328 D54 3.05188 -0.00011 -0.00237 0.00072 -0.00165 3.05023 D55 0.06730 -0.00012 -0.00040 -0.00452 -0.00491 0.06239 D56 -3.12465 0.00005 0.00001 0.00016 0.00018 -3.12448 D57 -3.01417 -0.00013 0.00051 -0.00565 -0.00514 -3.01931 D58 0.07707 0.00004 0.00092 -0.00097 -0.00005 0.07702 D59 -3.14014 0.00000 -0.00049 0.00123 0.00074 -3.13940 D60 -0.06313 0.00000 -0.00001 -0.00064 -0.00065 -0.06378 D61 0.06435 0.00009 0.00109 0.00234 0.00343 0.06778 D62 3.14135 0.00009 0.00157 0.00047 0.00205 -3.13979 D63 -3.11010 -0.00002 0.00086 -0.00314 -0.00228 -3.11239 D64 0.10057 0.00000 0.00127 -0.00221 -0.00094 0.09963 D65 0.09692 -0.00002 0.00036 -0.00127 -0.00091 0.09602 D66 -2.97559 -0.00000 0.00078 -0.00034 0.00044 -2.97515 D67 -0.04369 0.00004 -0.00013 0.00219 0.00207 -0.04162 D68 3.02555 0.00002 -0.00056 0.00121 0.00065 3.02621 D69 3.04741 0.00007 -0.00012 0.00358 0.00346 3.05088 D70 -0.04278 -0.00005 -0.00051 -0.00111 -0.00162 -0.04441 D71 0.07706 0.00001 0.00002 0.00046 0.00048 0.07753 D72 -3.12269 0.00009 0.00007 0.00363 0.00369 -3.11899 D73 -3.07312 -0.00002 -0.00001 -0.00158 -0.00160 -3.07471 D74 0.01033 0.00007 0.00004 0.00159 0.00162 0.01195 D75 0.01367 -0.00022 -0.00206 -0.00432 -0.00638 0.00729 D76 3.14022 -0.00013 -0.00112 -0.00251 -0.00363 3.13659 D77 -3.12085 -0.00003 -0.00006 -0.00105 -0.00111 -3.12196 D78 0.00571 0.00005 0.00088 0.00075 0.00164 0.00735 D79 -3.05186 0.00004 0.00104 -0.00022 0.00081 -3.05104 D80 0.08904 0.00003 0.00100 -0.00050 0.00049 0.08954 D81 0.10551 -0.00005 0.00004 -0.00211 -0.00207 0.10344 D82 -3.03677 -0.00006 0.00000 -0.00239 -0.00239 -3.03916 D83 -3.13862 -0.00000 0.00007 -0.00014 -0.00007 -3.13869 D84 0.01093 0.00000 0.00019 -0.00017 0.00002 0.01095 D85 0.00367 0.00001 0.00010 0.00014 0.00025 0.00391 D86 -3.12997 0.00001 0.00023 0.00011 0.00034 -3.12963 D87 3.13899 0.00000 -0.00004 0.00008 0.00004 3.13902 D88 -0.00159 0.00000 -0.00010 0.00020 0.00009 -0.00150 D89 -0.00328 -0.00001 -0.00008 -0.00019 -0.00027 -0.00356 D90 3.13933 -0.00001 -0.00014 -0.00007 -0.00021 3.13911 D91 -0.00146 -0.00000 -0.00004 0.00001 -0.00003 -0.00149 D92 -3.14023 -0.00000 0.00001 -0.00001 0.00000 -3.14023 D93 3.13233 -0.00001 -0.00016 0.00004 -0.00012 3.13221 D94 -0.00644 -0.00000 -0.00011 0.00003 -0.00009 -0.00652 D95 -0.00116 -0.00000 -0.00005 -0.00011 -0.00016 -0.00133 D96 -3.14143 -0.00000 -0.00003 -0.00002 -0.00005 -3.14148 D97 3.13762 -0.00001 -0.00010 -0.00010 -0.00020 3.13742 D98 -0.00265 -0.00000 -0.00008 0.00000 -0.00008 -0.00273 D99 0.00154 0.00001 0.00007 0.00006 0.00014 0.00168 D100 -3.14087 0.00000 0.00004 0.00008 0.00012 -3.14075 D101 -3.14138 0.00000 0.00006 -0.00003 0.00002 -3.14136 D102 -0.00061 0.00000 0.00003 -0.00002 0.00001 -0.00060 D103 0.00071 0.00000 -0.00001 0.00009 0.00008 0.00079 D104 3.14127 0.00000 0.00005 -0.00003 0.00002 3.14129 D105 -3.14006 0.00000 0.00002 0.00008 0.00010 -3.13996 D106 0.00050 0.00000 0.00008 -0.00004 0.00004 0.00054 Item Value Threshold Converged? Maximum Force 0.001440 0.000002 NO RMS Force 0.000285 0.000001 NO Maximum Displacement 0.037517 0.000006 NO RMS Displacement 0.011267 0.000004 NO Predicted change in Energy=-3.359329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181445 5.341554 7.725078 2 9 0 -0.327671 7.433097 1.438842 3 9 0 2.955882 10.172071 4.814227 4 8 0 2.709531 5.927850 5.032813 5 1 0 1.759742 5.751453 5.007704 6 7 0 5.167831 6.080577 1.620739 7 7 0 4.923822 8.143340 2.524233 8 7 0 4.747969 7.187159 3.463593 9 7 0 1.878764 7.712893 8.752269 10 7 0 -0.095277 9.173166 15.949565 11 6 0 5.173352 7.428383 1.442275 12 6 0 4.892603 5.967928 2.905893 13 6 0 4.412562 7.536686 4.820581 14 6 0 2.912081 7.318990 5.136097 15 6 0 2.015383 8.109930 4.117891 16 6 0 1.203960 7.411969 3.217754 17 6 0 0.448155 8.120452 2.294264 18 6 0 0.418512 9.518625 2.288765 19 6 0 1.256838 10.176160 3.158898 20 6 0 2.057417 9.502638 4.035770 21 6 0 2.560686 7.835604 6.473167 22 6 0 2.199967 7.112353 7.598918 23 6 0 1.745636 5.490254 9.355284 24 6 0 1.633191 6.830851 9.735440 25 6 0 1.265246 7.310166 11.077533 26 6 0 1.105756 6.429399 12.156245 27 6 0 0.755462 6.903063 13.410884 28 6 0 0.559718 8.277111 13.606416 29 6 0 0.719999 9.167023 12.535021 30 6 0 1.069941 8.682939 11.284753 31 6 0 0.198346 8.769365 14.899681 32 1 0 5.371706 7.898276 0.488660 33 1 0 4.789035 5.052255 3.469531 34 1 0 1.190661 6.329663 3.174217 35 1 0 -0.304252 10.028320 1.653662 36 1 0 2.572719 8.912453 6.604538 37 1 0 1.581122 4.608431 9.959058 38 1 0 1.261248 5.363441 12.028048 39 1 0 0.634766 6.216806 14.241900 40 1 0 0.568772 10.229953 12.688880 41 1 0 1.196003 9.362981 10.449797 42 1 0 4.673554 8.583452 4.962893 43 1 0 4.992816 6.916920 5.509220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084277 0.000000 3 F 5.692688 5.447653 0.000000 4 O 2.805514 4.940344 4.256979 0.000000 5 H 2.780283 4.463407 4.583671 0.966357 0.000000 6 N 6.835760 5.662415 5.641933 4.208184 4.816110 7 N 6.513020 5.409316 3.637665 4.013035 4.679760 8 N 5.305992 5.470121 3.734366 2.864182 3.657188 9 N 2.601920 7.644139 4.766121 4.208432 4.228851 10 N 9.354512 14.616530 11.588923 11.729215 11.613507 11 C 7.264983 5.501026 4.880067 4.605863 5.213166 12 C 5.564824 5.616959 5.006740 3.048147 3.778794 13 C 4.269964 5.823805 3.011181 2.352383 3.203049 14 C 3.338698 4.917185 2.871513 1.409597 1.949753 15 C 4.550086 3.622887 2.371043 2.465846 2.533680 16 C 5.055498 2.347524 3.638147 2.786358 2.504022 17 C 6.341948 1.343916 4.104637 4.173844 3.833428 18 C 7.078796 2.372464 3.639120 5.066777 4.835608 19 C 6.714039 3.604672 2.372104 4.865184 4.821724 20 C 5.562463 4.088481 1.364322 3.768083 3.886470 21 C 2.816273 5.817994 2.892635 2.395057 2.670726 22 C 1.775385 6.666211 4.205684 2.871863 2.959770 23 C 1.693994 8.410904 6.633649 4.450207 4.355443 24 C 2.561278 8.546416 6.093570 4.908015 4.851041 25 C 3.994222 9.770202 7.090680 6.366741 6.286249 26 C 4.687831 10.859321 8.446051 7.318943 7.210337 27 C 6.066311 12.032618 9.456784 8.658030 8.540973 28 C 6.770349 12.229050 9.307795 9.145894 9.041949 29 C 6.317088 11.279597 8.100614 8.410327 8.331128 30 C 5.007154 10.022844 6.902318 7.026061 6.962096 31 C 8.194967 13.537226 10.549311 10.570493 10.459300 32 H 8.311458 5.796735 5.451319 5.623085 6.170647 33 H 4.999290 5.997732 5.601890 2.744969 3.468641 34 H 4.761129 2.556252 4.535387 2.433681 2.004958 35 H 8.062664 2.604203 4.542941 6.108633 5.813884 36 H 3.762981 6.106158 2.222310 3.375927 3.633555 37 H 2.426628 9.176945 7.701515 5.223223 5.084714 38 H 4.400318 10.905936 8.833681 7.165850 7.048708 39 H 6.754795 12.896664 10.483927 9.444333 9.314102 40 H 7.150979 11.627096 8.228718 9.039154 8.970833 41 H 4.956518 9.340415 5.959148 6.590494 6.555708 42 H 4.934590 6.225311 2.344399 3.303709 4.063560 43 H 3.910961 6.718780 3.902323 2.533498 3.473125 6 7 8 9 10 6 N 0.000000 7 N 2.265135 0.000000 8 N 2.190187 1.351890 0.000000 9 N 8.021293 6.945941 6.039770 0.000000 10 N 15.574969 14.369809 13.538861 7.604624 0.000000 11 C 1.359581 1.320629 2.079631 8.023170 15.532681 12 C 1.319114 2.208859 1.348508 6.805016 14.327940 13 C 3.595786 2.429533 1.440862 4.680743 12.118290 14 C 4.356583 3.398307 2.486993 3.781482 11.375995 15 C 4.504661 3.316607 2.957472 4.653360 12.065399 16 C 4.476084 3.853991 3.559631 5.583616 12.918546 17 C 5.185563 4.481630 4.552666 6.627109 13.706596 18 C 5.901056 4.716426 5.055705 6.868033 13.674822 19 C 5.868185 4.240510 4.605970 6.143311 12.900983 20 C 5.217044 3.514073 3.595539 5.047818 12.111199 21 C 5.781296 4.612287 3.776536 2.382096 9.932035 22 C 6.753622 5.851047 4.857862 1.339417 8.902157 23 C 8.478390 7.987677 6.826823 2.306832 7.774145 24 C 8.882846 8.034449 7.011765 1.343476 6.862171 25 C 10.304029 9.340144 8.373563 2.438328 5.390593 26 C 11.296859 10.501946 9.455269 3.719133 4.833220 27 C 12.615585 11.723168 10.722379 4.860074 3.510274 28 C 13.027506 11.911258 11.027524 5.061716 2.592736 29 C 12.183223 10.905775 10.121028 4.215026 3.510530 30 C 10.814720 9.585942 8.771305 2.829958 4.833065 31 C 14.431065 13.261739 12.409131 6.459923 1.162552 32 H 2.151092 2.098622 3.121693 8.973419 16.448490 33 H 2.149177 3.235207 2.135306 6.592116 14.021043 34 H 4.277057 4.201000 3.670624 5.788046 13.150995 35 H 6.747551 5.625282 6.072313 7.779266 14.322981 36 H 6.292247 4.771593 4.192122 2.556026 9.721919 37 H 9.195611 8.885147 7.672667 3.344041 7.715782 38 H 11.139469 10.557689 9.425130 4.078233 5.633157 39 H 13.411225 12.625817 11.577216 5.824247 3.491296 40 H 12.683549 11.253464 10.574980 4.852688 3.491393 41 H 10.222615 8.843004 8.133739 2.463850 5.652511 42 H 4.204603 2.490661 2.050139 4.788329 11.991517 43 H 3.981255 3.227850 2.077876 4.565990 11.831320 11 12 13 14 15 11 C 0.000000 12 C 2.086606 0.000000 13 C 3.464604 2.521403 0.000000 14 C 4.332393 3.274393 1.548673 0.000000 15 C 4.194782 3.786227 2.562977 1.570477 0.000000 16 C 4.348409 3.973487 3.588835 2.570284 1.398500 17 C 4.851013 4.975999 4.737044 3.845683 2.404564 18 C 5.262524 5.745067 5.127437 4.377622 2.807155 19 C 5.082927 5.567048 4.436960 3.848709 2.400909 20 C 4.553877 4.670019 3.166639 2.590268 1.395759 21 C 5.683461 4.653117 2.499968 1.475847 2.433092 22 C 6.844351 5.530324 3.576981 2.572021 3.625849 23 C 8.838625 7.192094 5.644812 4.744092 5.862231 24 C 9.036944 7.616503 5.690249 4.798728 5.773991 25 C 10.398339 9.040742 7.007592 6.165452 7.045491 26 C 11.503584 10.006107 8.122377 7.303195 8.262369 27 C 12.768763 11.328956 9.357839 8.561314 9.455350 28 C 13.037341 11.773165 9.622033 8.842958 9.600990 29 C 12.079082 10.971096 8.706642 7.935019 8.581582 30 C 10.737144 9.601528 7.366989 6.561998 7.251628 31 C 14.410089 13.180859 10.993969 10.236968 10.953696 32 H 1.081446 3.130304 4.451545 5.289991 4.947830 33 H 3.146974 1.080217 2.852974 3.382083 4.178863 34 H 4.479803 3.729239 3.814193 2.791241 2.177163 35 H 6.067001 6.712836 6.203705 5.460093 3.890160 36 H 5.967806 5.266124 2.908652 2.193310 2.671718 37 H 9.663945 7.909568 6.557108 5.690301 6.824098 38 H 11.472887 9.836964 8.160966 7.351763 8.407289 39 H 13.634408 12.111820 10.235970 9.450747 10.391611 40 H 12.471450 11.513784 9.161798 8.426704 8.947012 41 H 10.034810 9.061000 6.735702 5.946279 6.506501 42 H 3.738814 3.334696 1.088158 2.175236 2.829156 43 H 4.102954 2.772714 1.093173 2.151823 3.496310 16 17 18 19 20 16 C 0.000000 17 C 1.387812 0.000000 18 C 2.432684 1.398498 0.000000 19 C 2.765324 2.372235 1.375600 0.000000 20 C 2.401757 2.744632 2.395473 1.365087 0.000000 21 C 3.552166 4.691178 4.993064 4.261760 2.995527 22 C 4.502932 5.676659 6.096019 5.476329 4.292995 23 C 6.454121 7.645875 8.241645 7.784076 6.670357 24 C 6.557603 7.644506 8.009528 7.388074 6.309092 25 C 7.860676 8.858329 9.101466 8.421328 7.417607 26 C 8.992870 10.027500 10.362566 9.747476 8.734562 27 C 10.215675 11.187301 11.430495 10.773474 9.815581 28 C 10.444511 11.313786 11.386418 10.641569 9.764337 29 C 9.493466 10.297685 10.256719 9.445540 8.610377 30 C 8.167607 9.029502 9.058175 8.264028 7.361710 31 C 11.803439 12.624580 12.635072 11.872045 11.046193 32 H 5.005452 5.248897 5.513623 5.408425 5.112776 33 H 4.299349 5.444109 6.359571 6.231156 5.252453 34 H 1.083263 2.128980 3.398487 3.847097 3.400193 35 H 3.400938 2.148592 1.088821 2.173614 3.395329 36 H 3.949082 4.870266 4.861475 3.898837 2.685595 37 H 7.310762 8.506877 9.181234 8.794711 7.698406 38 H 9.045498 10.149324 10.622118 10.090793 9.035671 39 H 11.103341 12.099780 12.402669 11.785431 10.815993 40 H 9.901854 10.607194 10.425495 9.554940 8.810298 41 H 7.490591 8.283470 8.199461 7.336359 6.473120 42 H 4.056595 5.018958 5.111838 4.179122 2.923804 43 H 4.455482 5.695470 6.169640 5.486729 4.180139 21 22 23 24 25 21 C 0.000000 22 C 1.385830 0.000000 23 C 3.804152 2.433607 0.000000 24 C 3.537259 2.228273 1.397985 0.000000 25 C 4.811905 3.607436 2.551272 1.471849 0.000000 26 C 6.032546 4.736344 3.022718 2.509911 1.401716 27 C 7.229134 5.992440 4.407308 3.779486 2.422837 28 C 7.421727 6.335385 5.219683 4.269481 2.797857 29 C 6.473552 5.547710 4.968026 3.758893 2.422702 30 C 5.107999 4.162821 3.791128 2.479487 1.401995 31 C 8.801062 7.749407 6.624726 5.699649 4.228043 32 H 6.612117 7.825176 9.877448 10.030894 11.372472 33 H 4.662017 5.291419 6.640498 7.237705 8.683141 34 H 3.876584 4.605354 6.262444 6.595201 7.964255 35 H 6.020257 7.079551 9.171208 8.904640 9.932825 36 H 1.084899 2.089999 4.467898 3.875349 4.927930 37 H 4.850322 3.496120 1.081304 2.234248 2.941111 38 H 6.217462 4.853564 2.719261 2.747306 2.166387 39 H 8.165959 6.883391 5.063687 4.656403 3.406782 40 H 6.952389 6.187725 5.912920 4.627061 3.406857 41 H 4.473122 3.768392 4.061782 2.667044 2.147766 42 H 2.702668 3.902742 6.118307 5.923902 7.115240 43 H 2.772802 3.493571 5.231803 5.399576 6.712341 26 27 28 29 30 26 C 0.000000 27 C 1.386067 0.000000 28 C 2.411470 1.401626 0.000000 29 C 2.790495 2.427737 1.401970 0.000000 30 C 2.416448 2.790571 2.411460 1.385629 0.000000 31 C 3.718234 2.451525 1.430188 2.453949 3.719522 32 H 12.509536 13.758053 13.977634 12.975474 11.648026 33 H 9.535307 10.886951 11.447412 10.755068 9.385693 34 H 8.982984 10.261946 10.631153 9.792691 8.445904 35 H 11.191273 12.211572 12.111214 10.963343 9.821221 36 H 6.256116 7.325737 7.313148 6.218361 4.920919 37 H 2.893014 4.226364 5.273111 5.306400 4.315135 38 H 1.084841 2.130373 3.387161 3.875204 3.407074 39 H 2.148717 1.084484 2.157389 3.409469 3.875036 40 H 3.875082 3.409449 2.157672 1.084603 2.148487 41 H 3.394998 3.874701 3.398266 2.147822 1.084206 42 H 8.313450 9.462754 9.577473 8.562026 7.277489 43 H 7.715559 8.966139 9.330973 8.525363 7.201705 31 32 33 34 35 31 C 0.000000 32 H 15.336230 0.000000 33 H 12.866221 4.162323 0.000000 34 H 12.017626 5.210940 3.829788 0.000000 35 H 13.315201 6.173395 7.348481 4.269299 0.000000 36 H 8.629456 6.801973 5.444396 4.510874 5.833806 37 H 6.605694 10.718211 7.252699 7.010647 10.095020 38 H 4.579994 12.509147 9.262308 8.906678 11.482150 39 H 2.671833 14.643004 11.604226 11.082210 13.186096 40 H 2.675477 13.317292 11.384884 10.301836 11.071534 41 H 4.598822 10.899822 8.956358 7.882583 8.947929 42 H 10.899624 4.579917 3.835729 4.517684 6.149569 43 H 10.705103 5.129585 2.771071 4.500389 7.252935 36 37 38 39 40 36 H 0.000000 37 H 5.546230 0.000000 38 H 6.612860 2.225552 0.000000 39 H 8.327754 4.671745 2.453946 0.000000 40 H 6.539941 6.330742 4.959755 4.303671 0.000000 41 H 4.109056 4.795299 4.300170 4.959179 2.481643 42 H 2.686400 7.094053 8.481081 10.392921 8.902308 43 H 3.322460 6.063813 7.670269 9.784808 9.060677 41 42 43 41 H 0.000000 42 H 6.542717 0.000000 43 H 6.693901 1.782619 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3154856 0.0582788 0.0551380 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.8705181577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.011486 0.004147 -0.000829 Rot= 1.000000 -0.000065 0.000037 0.000450 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37467468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1986 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2865 1381. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53366489 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000174220 -0.000150166 -0.000272608 2 9 0.000139739 0.000141763 0.000128322 3 9 0.000074101 0.000004233 0.000098588 4 8 0.000298181 -0.000280414 0.000245447 5 1 -0.000301690 0.000006327 -0.000027451 6 7 0.000042594 0.000351782 0.000318266 7 7 0.000214465 -0.000362440 -0.000206967 8 7 -0.000228114 -0.000079642 0.000637911 9 7 0.000055783 -0.000006175 0.000100684 10 7 0.000008045 -0.000188250 -0.000008262 11 6 -0.000092947 0.000256559 -0.000611857 12 6 0.000014678 -0.000148465 0.000000596 13 6 0.000003649 -0.000005769 -0.000172515 14 6 0.000162725 0.000362369 -0.000372021 15 6 0.000022176 -0.000212821 0.000225540 16 6 -0.000033781 0.000046356 0.000135006 17 6 -0.000198889 -0.000171808 -0.000074868 18 6 0.000106082 0.000128216 0.000068722 19 6 -0.000023526 -0.000165960 -0.000073454 20 6 -0.000124895 0.000099486 -0.000160662 21 6 -0.000145422 0.000018548 0.000263294 22 6 -0.000179243 0.000123083 -0.000001145 23 6 -0.000105192 0.000064710 0.000101447 24 6 0.000081800 0.000016396 -0.000202536 25 6 0.000040745 -0.000115726 -0.000017048 26 6 -0.000048827 0.000104842 0.000093565 27 6 0.000058831 -0.000035312 -0.000233132 28 6 -0.000040414 -0.000101288 0.000184305 29 6 0.000036140 -0.000118828 -0.000108050 30 6 -0.000044245 0.000131506 0.000118315 31 6 0.000007629 0.000363375 -0.000073214 32 1 0.000028818 0.000030116 -0.000072692 33 1 -0.000023473 -0.000046856 0.000029042 34 1 0.000040478 -0.000054548 -0.000143104 35 1 -0.000003784 0.000024150 -0.000018625 36 1 0.000012686 0.000013438 -0.000003131 37 1 -0.000018905 0.000005105 0.000034305 38 1 0.000011906 -0.000059648 -0.000019683 39 1 -0.000004154 -0.000022330 0.000035843 40 1 -0.000010298 0.000046284 0.000023667 41 1 0.000012596 -0.000006049 -0.000020142 42 1 -0.000007581 0.000040253 0.000012050 43 1 -0.000012685 -0.000046399 0.000038254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637911 RMS 0.000157298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474113 RMS 0.000102550 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= -3.06D-05 DEPred=-3.36D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 3.4309D-01 1.1299D-01 Trust test= 9.12D-01 RLast= 3.77D-02 DXMaxT set to 2.04D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00864 0.01110 0.01134 0.01177 Eigenvalues --- 0.01407 0.01441 0.01547 0.01604 0.01688 Eigenvalues --- 0.01703 0.01783 0.01820 0.01858 0.02022 Eigenvalues --- 0.02047 0.02067 0.02067 0.02129 0.02132 Eigenvalues --- 0.02137 0.02167 0.02171 0.02172 0.02199 Eigenvalues --- 0.02203 0.02206 0.02218 0.02252 0.02275 Eigenvalues --- 0.02308 0.02336 0.02451 0.02488 0.02510 Eigenvalues --- 0.02618 0.03226 0.04349 0.05487 0.06503 Eigenvalues --- 0.07239 0.08186 0.09469 0.12644 0.13290 Eigenvalues --- 0.15948 0.15971 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16021 Eigenvalues --- 0.16390 0.17108 0.19689 0.22000 0.22064 Eigenvalues --- 0.22956 0.23045 0.23497 0.23621 0.23704 Eigenvalues --- 0.23858 0.23950 0.24810 0.24940 0.24961 Eigenvalues --- 0.24980 0.24994 0.24999 0.25000 0.25671 Eigenvalues --- 0.26689 0.27576 0.27701 0.28256 0.33969 Eigenvalues --- 0.34325 0.34495 0.34946 0.34969 0.35288 Eigenvalues --- 0.35348 0.35367 0.35438 0.35504 0.35521 Eigenvalues --- 0.35524 0.35771 0.35796 0.35877 0.36063 Eigenvalues --- 0.39688 0.40973 0.41593 0.42336 0.42552 Eigenvalues --- 0.43710 0.43981 0.44358 0.45352 0.45486 Eigenvalues --- 0.46069 0.46597 0.46628 0.46711 0.48133 Eigenvalues --- 0.48609 0.49226 0.51516 0.51830 0.52057 Eigenvalues --- 0.53253 0.53833 0.54114 0.55672 0.57009 Eigenvalues --- 0.59337 0.62863 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.53688477D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04511 -0.04511 Iteration 1 RMS(Cart)= 0.00426860 RMS(Int)= 0.00002197 Iteration 2 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35499 0.00008 0.00000 0.00014 0.00015 3.35514 R2 3.20118 0.00013 0.00000 0.00018 0.00018 3.20137 R3 2.53963 -0.00024 0.00001 -0.00020 -0.00020 2.53944 R4 2.57819 0.00011 0.00006 0.00067 0.00073 2.57893 R5 1.82615 0.00030 0.00005 0.00067 0.00072 1.82687 R6 2.66375 0.00026 -0.00002 0.00021 0.00019 2.66394 R7 2.56924 -0.00005 -0.00002 -0.00017 -0.00019 2.56905 R8 2.49276 0.00014 -0.00000 0.00019 0.00019 2.49295 R9 2.55470 0.00036 -0.00000 0.00048 0.00047 2.55517 R10 2.49563 -0.00002 0.00001 0.00002 0.00002 2.49565 R11 2.54831 -0.00000 0.00001 0.00001 0.00001 2.54832 R12 2.72283 -0.00010 -0.00000 -0.00019 -0.00019 2.72264 R13 2.53113 -0.00011 0.00003 0.00007 0.00010 2.53123 R14 2.53880 -0.00018 -0.00003 -0.00049 -0.00052 2.53828 R15 2.19691 -0.00007 -0.00000 -0.00007 -0.00007 2.19683 R16 2.04364 0.00008 0.00001 0.00023 0.00024 2.04388 R17 2.04132 0.00006 0.00001 0.00018 0.00019 2.04151 R18 2.92657 -0.00005 -0.00001 -0.00012 -0.00012 2.92644 R19 2.05632 0.00004 0.00002 0.00017 0.00018 2.05651 R20 2.06580 0.00004 0.00002 0.00019 0.00021 2.06600 R21 2.96777 -0.00020 -0.00014 -0.00133 -0.00148 2.96629 R22 2.78895 0.00005 0.00006 0.00042 0.00047 2.78942 R23 2.64278 0.00003 0.00002 0.00015 0.00017 2.64295 R24 2.63760 0.00004 -0.00008 -0.00031 -0.00039 2.63721 R25 2.62259 0.00004 0.00000 0.00009 0.00010 2.62268 R26 2.04707 0.00006 0.00001 0.00016 0.00017 2.04724 R27 2.64278 0.00005 -0.00003 -0.00016 -0.00020 2.64258 R28 2.59951 -0.00017 0.00003 0.00003 0.00007 2.59957 R29 2.05757 0.00002 0.00001 0.00011 0.00012 2.05769 R30 2.57964 -0.00010 0.00002 0.00001 0.00003 2.57967 R31 2.61884 -0.00025 0.00001 -0.00044 -0.00042 2.61842 R32 2.05016 0.00001 0.00002 0.00009 0.00011 2.05027 R33 2.64181 -0.00002 0.00002 0.00016 0.00018 2.64199 R34 2.04337 0.00002 0.00001 0.00009 0.00010 2.04347 R35 2.78139 -0.00003 -0.00001 -0.00009 -0.00010 2.78129 R36 2.64886 -0.00005 -0.00001 -0.00013 -0.00014 2.64872 R37 2.64939 0.00008 -0.00002 0.00006 0.00004 2.64943 R38 2.61929 -0.00010 0.00001 -0.00010 -0.00009 2.61920 R39 2.05005 0.00006 0.00001 0.00020 0.00022 2.05027 R40 2.64869 0.00007 -0.00001 0.00004 0.00002 2.64871 R41 2.04938 0.00004 0.00001 0.00014 0.00015 2.04953 R42 2.64934 -0.00001 -0.00001 -0.00006 -0.00006 2.64928 R43 2.70266 -0.00002 0.00002 0.00006 0.00007 2.70274 R44 2.61846 -0.00009 0.00002 -0.00006 -0.00005 2.61841 R45 2.04960 0.00005 0.00001 0.00015 0.00016 2.04976 R46 2.04885 0.00001 0.00001 0.00008 0.00009 2.04894 A1 1.55431 -0.00017 0.00003 -0.00030 -0.00027 1.55404 A2 1.89999 -0.00011 -0.00005 -0.00072 -0.00077 1.89922 A3 1.78584 0.00042 0.00001 0.00133 0.00133 1.78717 A4 1.78333 0.00042 0.00001 0.00146 0.00147 1.78480 A5 1.91577 -0.00027 -0.00001 -0.00079 -0.00081 1.91496 A6 2.10960 0.00012 0.00001 0.00040 0.00041 2.11001 A7 2.25724 0.00015 0.00001 0.00041 0.00041 2.25765 A8 1.96018 -0.00012 0.00005 -0.00024 -0.00020 1.95999 A9 2.01349 -0.00047 -0.00001 -0.00168 -0.00169 2.01181 A10 2.14985 0.00023 0.00000 0.00079 0.00079 2.15065 A11 2.11983 0.00024 0.00001 0.00087 0.00088 2.12070 A12 1.92633 -0.00010 0.00000 -0.00032 -0.00031 1.92602 A13 2.21523 0.00005 -0.00002 0.00008 0.00006 2.21528 A14 2.14163 0.00005 0.00002 0.00024 0.00025 2.14189 A15 1.96418 -0.00003 0.00002 -0.00007 -0.00004 1.96413 A16 1.87621 0.00002 -0.00004 -0.00001 -0.00005 1.87616 A17 1.90942 0.00002 0.00003 0.00015 0.00017 1.90959 A18 1.91874 0.00000 -0.00004 -0.00020 -0.00024 1.91850 A19 1.88204 -0.00003 0.00001 -0.00021 -0.00020 1.88184 A20 1.91312 0.00001 0.00004 0.00035 0.00039 1.91351 A21 1.83695 -0.00001 0.00007 0.00051 0.00057 1.83752 A22 1.94710 0.00011 0.00001 0.00068 0.00069 1.94779 A23 1.95803 -0.00015 0.00017 -0.00078 -0.00060 1.95743 A24 1.92871 -0.00001 -0.00007 0.00020 0.00013 1.92884 A25 1.94557 0.00013 -0.00005 0.00035 0.00030 1.94587 A26 1.84953 -0.00007 -0.00012 -0.00093 -0.00105 1.84848 A27 2.09120 0.00020 0.00012 0.00112 0.00125 2.09245 A28 2.12173 -0.00016 -0.00014 -0.00100 -0.00114 2.12059 A29 2.06871 -0.00004 0.00001 -0.00016 -0.00015 2.06856 A30 2.08231 -0.00005 -0.00005 -0.00041 -0.00045 2.08186 A31 2.13132 0.00011 0.00005 0.00072 0.00077 2.13209 A32 2.06760 -0.00006 -0.00001 -0.00046 -0.00047 2.06713 A33 2.06786 0.00002 0.00001 0.00006 0.00007 2.06793 A34 2.09047 -0.00004 -0.00002 -0.00028 -0.00030 2.09017 A35 2.12298 0.00003 0.00002 0.00030 0.00031 2.12329 A36 2.05159 -0.00002 0.00005 0.00040 0.00046 2.05205 A37 2.07644 0.00002 -0.00003 -0.00016 -0.00019 2.07625 A38 2.15285 -0.00001 -0.00002 -0.00022 -0.00025 2.15260 A39 2.12691 0.00004 -0.00011 -0.00095 -0.00107 2.12584 A40 2.06674 -0.00010 -0.00013 -0.00105 -0.00118 2.06556 A41 2.10672 0.00005 0.00006 0.00017 0.00023 2.10696 A42 2.10883 0.00004 0.00008 0.00090 0.00098 2.10981 A43 2.23348 -0.00040 0.00012 -0.00106 -0.00094 2.23253 A44 2.04262 0.00019 -0.00010 0.00026 0.00016 2.04278 A45 2.00704 0.00021 -0.00002 0.00079 0.00077 2.00781 A46 1.96439 0.00018 -0.00005 0.00032 0.00027 1.96466 A47 2.19073 -0.00027 0.00008 -0.00054 -0.00045 2.19028 A48 2.12693 0.00009 -0.00003 0.00019 0.00016 2.12710 A49 1.94611 0.00001 -0.00001 0.00003 0.00001 1.94612 A50 2.10007 0.00003 0.00003 0.00027 0.00029 2.10036 A51 2.23695 -0.00004 -0.00002 -0.00028 -0.00030 2.23665 A52 1.99971 0.00010 -0.00001 0.00021 0.00020 1.99990 A53 2.09346 -0.00008 0.00000 -0.00016 -0.00016 2.09330 A54 2.18996 -0.00002 0.00001 -0.00005 -0.00004 2.18992 A55 2.12415 0.00002 0.00003 0.00018 0.00021 2.12435 A56 2.08113 -0.00001 -0.00001 -0.00009 -0.00011 2.08102 A57 2.07791 -0.00001 -0.00001 -0.00009 -0.00010 2.07781 A58 2.10671 -0.00000 0.00001 0.00000 0.00001 2.10672 A59 2.10617 -0.00001 -0.00001 -0.00009 -0.00011 2.10606 A60 2.07028 0.00001 0.00000 0.00009 0.00009 2.07038 A61 2.09045 0.00005 0.00001 0.00020 0.00022 2.09066 A62 2.10076 -0.00002 0.00001 0.00001 0.00003 2.10078 A63 2.09198 -0.00003 -0.00003 -0.00021 -0.00024 2.09174 A64 2.09404 -0.00006 -0.00003 -0.00029 -0.00032 2.09373 A65 2.09307 0.00010 0.00001 0.00037 0.00038 2.09345 A66 2.09607 -0.00004 0.00002 -0.00008 -0.00006 2.09601 A67 2.09055 0.00003 0.00002 0.00017 0.00019 2.09074 A68 2.09177 -0.00003 -0.00003 -0.00024 -0.00027 2.09150 A69 2.10086 0.00000 0.00001 0.00007 0.00008 2.10094 A70 2.10671 -0.00000 -0.00000 -0.00000 -0.00000 2.10671 A71 2.07617 -0.00002 -0.00002 -0.00016 -0.00018 2.07599 A72 2.10031 0.00002 0.00002 0.00016 0.00018 2.10049 A73 3.14495 -0.00038 0.00029 -0.01745 -0.01716 3.12779 A74 3.14180 -0.00003 0.00004 -0.00120 -0.00117 3.14063 D1 -0.00676 0.00006 -0.00029 0.00197 0.00168 -0.00507 D2 3.08433 0.00003 -0.00016 0.00147 0.00131 3.08564 D3 -0.00024 -0.00006 0.00031 -0.00173 -0.00142 -0.00166 D4 3.13010 -0.00002 0.00010 -0.00067 -0.00057 3.12954 D5 -2.90527 0.00002 0.00034 0.00221 0.00256 -2.90271 D6 -0.81301 0.00007 0.00030 0.00314 0.00343 -0.80958 D7 1.25917 -0.00005 0.00026 0.00190 0.00216 1.26133 D8 0.00169 0.00008 -0.00012 0.00228 0.00215 0.00384 D9 3.13770 -0.00002 0.00001 -0.00054 -0.00053 3.13717 D10 -0.00458 -0.00004 0.00005 -0.00103 -0.00098 -0.00556 D11 3.13693 -0.00004 0.00000 -0.00126 -0.00125 3.13568 D12 -0.00462 0.00006 -0.00010 0.00169 0.00159 -0.00303 D13 -3.11266 0.00004 -0.00008 0.00121 0.00113 -3.11152 D14 0.00181 -0.00009 0.00014 -0.00250 -0.00235 -0.00054 D15 -3.13430 0.00001 0.00001 0.00027 0.00028 -3.13403 D16 0.00611 -0.00001 0.00003 -0.00042 -0.00038 0.00573 D17 -3.13540 -0.00001 0.00008 -0.00020 -0.00013 -3.13553 D18 3.11047 0.00000 0.00001 0.00011 0.00011 3.11058 D19 -0.03105 0.00000 0.00005 0.00032 0.00037 -0.03067 D20 1.78735 0.00002 -0.00009 0.00007 -0.00001 1.78734 D21 -0.32786 0.00002 -0.00002 0.00037 0.00035 -0.32751 D22 -2.40410 -0.00002 -0.00005 -0.00013 -0.00018 -2.40428 D23 -1.31341 0.00001 -0.00006 -0.00048 -0.00054 -1.31395 D24 2.85456 0.00001 0.00001 -0.00019 -0.00017 2.85439 D25 0.77832 -0.00003 -0.00002 -0.00069 -0.00070 0.77762 D26 0.01213 -0.00005 0.00018 -0.00165 -0.00147 0.01066 D27 -3.08106 -0.00001 0.00005 -0.00115 -0.00109 -3.08216 D28 -0.01259 0.00001 0.00006 0.00032 0.00038 -0.01221 D29 3.14055 0.00002 -0.00006 0.00056 0.00051 3.14106 D30 1.13547 0.00007 -0.00019 0.00018 -0.00001 1.13546 D31 -0.96893 -0.00005 -0.00020 -0.00105 -0.00124 -0.97017 D32 -3.02086 -0.00004 0.00004 -0.00024 -0.00021 -3.02107 D33 -3.05698 0.00008 -0.00026 -0.00001 -0.00027 -3.05725 D34 1.12181 -0.00004 -0.00027 -0.00124 -0.00151 1.12031 D35 -0.93012 -0.00003 -0.00003 -0.00044 -0.00047 -0.93059 D36 -0.97205 0.00008 -0.00024 0.00018 -0.00006 -0.97211 D37 -3.07644 -0.00004 -0.00024 -0.00105 -0.00129 -3.07773 D38 1.15481 -0.00003 -0.00001 -0.00025 -0.00026 1.15455 D39 -0.05236 -0.00009 0.00045 0.00049 0.00094 -0.05141 D40 -3.13329 -0.00008 0.00045 0.00135 0.00180 -3.13149 D41 1.98491 -0.00004 0.00049 0.00167 0.00216 1.98707 D42 -1.09603 -0.00002 0.00049 0.00253 0.00301 -1.09301 D43 -2.18816 0.00008 0.00032 0.00164 0.00196 -2.18620 D44 1.01409 0.00009 0.00031 0.00250 0.00281 1.01690 D45 0.11358 -0.00004 0.00012 -0.00243 -0.00232 0.11127 D46 -3.01717 -0.00003 0.00021 -0.00133 -0.00112 -3.01830 D47 -1.94160 -0.00002 -0.00005 -0.00280 -0.00284 -1.94444 D48 1.21083 -0.00001 0.00005 -0.00170 -0.00165 1.20918 D49 2.24241 -0.00005 0.00015 -0.00266 -0.00252 2.23989 D50 -0.88834 -0.00003 0.00024 -0.00157 -0.00132 -0.88967 D51 -3.10605 0.00001 0.00005 0.00065 0.00071 -3.10535 D52 -0.03254 -0.00005 -0.00008 -0.00181 -0.00189 -0.03443 D53 -0.02328 -0.00001 0.00005 -0.00021 -0.00016 -0.02344 D54 3.05023 -0.00007 -0.00007 -0.00267 -0.00275 3.04748 D55 0.06239 -0.00002 -0.00022 -0.00178 -0.00200 0.06039 D56 -3.12448 -0.00002 0.00001 -0.00110 -0.00109 -3.12557 D57 -3.01931 -0.00001 -0.00023 -0.00097 -0.00120 -3.02051 D58 0.07702 -0.00001 -0.00000 -0.00030 -0.00030 0.07672 D59 -3.13940 -0.00002 0.00003 -0.00055 -0.00052 -3.13992 D60 -0.06378 0.00003 -0.00003 0.00085 0.00082 -0.06297 D61 0.06778 0.00003 0.00015 0.00177 0.00193 0.06971 D62 -3.13979 0.00008 0.00009 0.00317 0.00326 -3.13652 D63 -3.11239 0.00003 -0.00010 0.00056 0.00046 -3.11193 D64 0.09963 0.00002 -0.00004 0.00027 0.00022 0.09985 D65 0.09602 -0.00002 -0.00004 -0.00087 -0.00091 0.09511 D66 -2.97515 -0.00003 0.00002 -0.00116 -0.00114 -2.97629 D67 -0.04162 -0.00000 0.00009 0.00033 0.00043 -0.04120 D68 3.02621 0.00001 0.00003 0.00064 0.00067 3.02688 D69 3.05088 0.00001 0.00016 0.00090 0.00106 3.05194 D70 -0.04441 0.00002 -0.00007 0.00024 0.00017 -0.04424 D71 0.07753 -0.00000 0.00002 0.00015 0.00017 0.07770 D72 -3.11899 -0.00003 0.00017 -0.00040 -0.00023 -3.11922 D73 -3.07471 -0.00001 -0.00007 -0.00093 -0.00101 -3.07572 D74 0.01195 -0.00004 0.00007 -0.00148 -0.00141 0.01054 D75 0.00729 0.00004 -0.00029 0.00122 0.00094 0.00822 D76 3.13659 0.00003 -0.00016 0.00096 0.00080 3.13739 D77 -3.12196 0.00000 -0.00005 0.00005 -0.00000 -3.12196 D78 0.00735 -0.00001 0.00007 -0.00022 -0.00014 0.00721 D79 -3.05104 -0.00002 0.00004 -0.00138 -0.00135 -3.05239 D80 0.08954 -0.00002 0.00002 -0.00123 -0.00120 0.08833 D81 0.10344 -0.00001 -0.00009 -0.00111 -0.00120 0.10224 D82 -3.03916 -0.00000 -0.00011 -0.00095 -0.00106 -3.04022 D83 -3.13869 0.00000 -0.00000 0.00009 0.00009 -3.13860 D84 0.01095 0.00000 0.00000 0.00010 0.00010 0.01105 D85 0.00391 -0.00000 0.00001 -0.00006 -0.00005 0.00386 D86 -3.12963 -0.00000 0.00002 -0.00006 -0.00004 -3.12967 D87 3.13902 -0.00000 0.00000 -0.00012 -0.00012 3.13890 D88 -0.00150 -0.00001 0.00000 -0.00021 -0.00020 -0.00170 D89 -0.00356 0.00000 -0.00001 0.00003 0.00002 -0.00354 D90 3.13911 -0.00000 -0.00001 -0.00005 -0.00006 3.13905 D91 -0.00149 0.00000 -0.00000 0.00004 0.00004 -0.00145 D92 -3.14023 0.00000 0.00000 0.00004 0.00004 -3.14019 D93 3.13221 0.00000 -0.00001 0.00003 0.00003 3.13224 D94 -0.00652 0.00000 -0.00000 0.00003 0.00003 -0.00650 D95 -0.00133 0.00000 -0.00001 0.00001 0.00001 -0.00132 D96 -3.14148 -0.00000 -0.00000 -0.00002 -0.00002 -3.14150 D97 3.13742 0.00000 -0.00001 0.00002 0.00001 3.13743 D98 -0.00273 -0.00000 -0.00000 -0.00001 -0.00002 -0.00275 D99 0.00168 -0.00000 0.00001 -0.00004 -0.00004 0.00164 D100 -3.14075 -0.00000 0.00001 -0.00000 0.00000 -3.14075 D101 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D102 -0.00060 0.00000 0.00000 0.00002 0.00002 -0.00057 D103 0.00079 0.00000 0.00000 0.00002 0.00002 0.00082 D104 3.14129 0.00000 0.00000 0.00011 0.00011 3.14140 D105 -3.13996 -0.00000 0.00000 -0.00002 -0.00001 -3.13998 D106 0.00054 0.00000 0.00000 0.00007 0.00007 0.00061 Item Value Threshold Converged? Maximum Force 0.000474 0.000002 NO RMS Force 0.000103 0.000001 NO Maximum Displacement 0.032210 0.000006 NO RMS Displacement 0.004270 0.000004 NO Predicted change in Energy=-7.686447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182851 5.343431 7.723997 2 9 0 -0.333222 7.432068 1.445816 3 9 0 2.959959 10.168797 4.813057 4 8 0 2.713369 5.927780 5.036012 5 1 0 1.763261 5.751137 5.010013 6 7 0 5.168866 6.079860 1.620557 7 7 0 4.922068 8.142381 2.520632 8 7 0 4.748697 7.187743 3.462380 9 7 0 1.881098 7.714757 8.752348 10 7 0 -0.098720 9.156122 15.954681 11 6 0 5.170259 7.427106 1.438560 12 6 0 4.895356 5.968029 2.906250 13 6 0 4.414261 7.539027 4.819046 14 6 0 2.914542 7.319422 5.136535 15 6 0 2.015757 8.108145 4.119655 16 6 0 1.201564 7.410038 3.222000 17 6 0 0.444908 8.118886 2.299411 18 6 0 0.417858 9.516998 2.291797 19 6 0 1.258570 10.174880 3.159418 20 6 0 2.059323 9.500475 4.035475 21 6 0 2.563315 7.837447 6.473381 22 6 0 2.201980 7.114369 7.598770 23 6 0 1.744444 5.491867 9.353631 24 6 0 1.633561 6.832502 9.734459 25 6 0 1.265019 7.311519 11.076438 26 6 0 1.101781 6.430458 12.154250 27 6 0 0.750887 6.904101 13.408678 28 6 0 0.558194 8.278453 13.605181 29 6 0 0.722215 9.168579 12.534574 30 6 0 1.072766 8.684625 11.284454 31 6 0 0.196166 8.770929 14.898220 32 1 0 5.366638 7.895908 0.483854 33 1 0 4.794250 5.052701 3.471089 34 1 0 1.188028 6.327681 3.177577 35 1 0 -0.304914 10.026904 1.656765 36 1 0 2.575095 8.914472 6.603793 37 1 0 1.578109 4.610086 9.957062 38 1 0 1.254833 5.364106 12.025413 39 1 0 0.627298 6.217539 14.239122 40 1 0 0.573346 10.231824 12.689145 41 1 0 1.201815 9.364897 10.450077 42 1 0 4.673403 8.586657 4.959114 43 1 0 4.996145 6.921295 5.508310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078742 0.000000 3 F 5.688728 5.447296 0.000000 4 O 2.801460 4.943087 4.254026 0.000000 5 H 2.776327 4.463661 4.581113 0.966739 0.000000 6 N 6.834515 5.668506 5.638326 4.209267 4.816079 7 N 6.512484 5.410901 3.634756 4.013720 4.679010 8 N 5.305322 5.472853 3.729690 2.864679 3.656752 9 N 2.602258 7.639931 4.764899 4.206794 4.227855 10 N 9.353412 14.612820 11.598138 11.728058 11.612348 11 C 7.264506 5.503488 4.877451 4.607164 5.212657 12 C 5.564036 5.622660 5.002812 3.049357 3.779271 13 C 4.270666 5.824836 3.005115 2.352919 3.203252 14 C 3.336896 4.917526 2.868037 1.409696 1.949608 15 C 4.545641 3.622733 2.370361 2.465840 2.532188 16 C 5.049928 2.347527 3.637880 2.788061 2.502887 17 C 6.336382 1.343811 4.104392 4.175626 3.832969 18 C 7.074084 2.372074 3.639214 5.067798 4.835340 19 C 6.710632 3.604615 2.372612 4.865790 4.821713 20 C 5.558909 4.087654 1.364710 3.767360 3.885217 21 C 2.815832 5.816414 2.889497 2.394864 2.670996 22 C 1.775464 6.662359 4.202887 2.870059 2.958469 23 C 1.694090 8.403250 6.630834 4.446422 4.351389 24 C 2.561446 8.539866 6.091830 4.905090 4.848356 25 C 3.994326 9.763083 7.089908 6.363897 6.283672 26 C 4.688014 10.850485 8.445183 7.315682 7.206882 27 C 6.066450 12.023482 9.456371 8.654830 8.537670 28 C 6.770686 12.221340 9.308239 9.143363 9.039713 29 C 6.317188 11.273419 8.101220 8.408085 8.329568 30 C 5.007267 10.017211 6.902408 7.023874 6.960657 31 C 8.195373 13.529227 10.550029 10.568016 10.457130 32 H 8.310916 5.799044 5.449782 5.624546 6.170129 33 H 4.999116 6.004505 5.598208 2.746783 3.470302 34 H 4.756928 2.555947 4.535273 2.437287 2.005273 35 H 8.058239 2.603551 4.543315 6.110006 5.814104 36 H 3.763117 6.104143 2.219952 3.376002 3.633992 37 H 2.426950 9.168319 7.698673 5.219374 5.080312 38 H 4.400434 10.896158 8.832360 7.162177 7.044439 39 H 6.755047 12.886674 10.483532 9.441021 9.310445 40 H 7.151195 11.622089 8.229985 9.037418 8.970034 41 H 4.956424 9.336428 5.959305 6.588677 6.555057 42 H 4.936188 6.224358 2.336748 3.304130 4.063458 43 H 3.913253 6.720632 3.895599 2.534010 3.474062 6 7 8 9 10 6 N 0.000000 7 N 2.263853 0.000000 8 N 2.190036 1.352139 0.000000 9 N 8.021518 6.947277 6.040251 0.000000 10 N 15.578124 14.377401 13.543616 7.607286 0.000000 11 C 1.359483 1.320643 2.081071 8.024514 15.539286 12 C 1.319212 2.208443 1.348515 6.805416 14.330606 13 C 3.595681 2.429940 1.440760 4.681738 12.123711 14 C 4.356672 3.398584 2.486818 3.781322 11.379169 15 C 4.505722 3.317332 2.957721 4.651315 12.068020 16 C 4.480343 3.856215 3.562211 5.580267 12.917458 17 C 5.189821 4.482684 4.554352 6.623169 13.705393 18 C 5.902250 4.714854 5.054885 6.864974 13.677408 19 C 5.867512 4.237962 4.603885 6.141711 12.907318 20 C 5.215524 3.512048 3.593035 5.046726 12.117887 21 C 5.781687 4.613126 3.776789 2.382050 9.935812 22 C 6.753640 5.851767 4.858073 1.339467 8.904112 23 C 8.477785 7.988266 6.827032 2.306828 7.771606 24 C 8.882581 8.035507 7.012078 1.343201 6.862300 25 C 10.303916 9.341636 8.374080 2.437939 5.390695 26 C 11.297025 10.503898 9.456325 3.718830 4.828428 27 C 12.615772 11.725257 10.723423 4.859625 3.503649 28 C 13.027790 11.913402 11.028435 5.061404 2.592679 29 C 12.183130 10.907378 10.121313 4.214480 3.517274 30 C 10.814515 9.587270 8.771429 2.829418 4.837944 31 C 14.431422 13.264009 12.410095 6.459585 1.162514 32 H 2.151566 2.099251 3.123294 8.974954 16.456146 33 H 2.149386 3.235093 2.135546 6.592776 14.022099 34 H 4.281681 4.203304 3.674123 5.786398 13.149531 35 H 6.748536 5.623081 6.071249 7.776373 14.325892 36 H 6.292481 4.772485 4.192209 2.556802 9.728658 37 H 9.195167 8.885925 7.673190 3.343968 7.710358 38 H 11.139703 10.559748 9.426466 4.078078 5.625889 39 H 13.411673 12.628265 11.578661 5.823947 3.479298 40 H 12.683503 11.255035 10.575121 4.852238 3.503217 41 H 10.222005 8.843695 8.133160 2.463061 5.660003 42 H 4.204221 2.491067 2.050084 4.790178 11.999997 43 H 3.981516 3.228430 2.077993 4.566933 11.835487 11 12 13 14 15 11 C 0.000000 12 C 2.087724 0.000000 13 C 3.465796 2.521562 0.000000 14 C 4.332999 3.274762 1.548608 0.000000 15 C 4.195590 3.787419 2.562395 1.569696 0.000000 16 C 4.351033 3.977837 3.590072 2.570593 1.398588 17 C 4.852687 4.980053 4.737147 3.845453 2.404365 18 C 5.261272 5.746366 5.125485 4.376678 2.806993 19 C 5.080643 5.566678 4.434013 3.847711 2.401412 20 C 4.552006 4.668663 3.163383 2.588576 1.395553 21 C 5.684538 4.653769 2.500377 1.476099 2.431692 22 C 6.845194 5.530653 3.577903 2.571457 3.623053 23 C 8.839102 7.191919 5.646349 4.742677 5.857732 24 C 9.037905 7.616499 5.691464 4.797802 5.770560 25 C 10.399661 9.040812 7.008883 6.164692 7.042375 26 C 11.505296 10.006526 8.124449 7.302375 8.258614 27 C 12.770596 11.329337 9.359767 8.560505 9.451750 28 C 13.039272 11.773537 9.623522 8.842515 9.598370 29 C 12.080537 10.971019 8.707240 7.934523 8.579548 30 C 10.738363 9.601375 7.367462 6.561465 7.249546 31 C 14.412145 13.181275 10.995439 10.236549 10.951149 32 H 1.081574 3.131585 4.452895 5.290799 4.948990 33 H 3.148072 1.080320 2.853629 3.383052 4.180479 34 H 4.482307 3.734602 3.817114 2.793191 2.177773 35 H 6.064989 6.714052 6.201626 5.459319 3.890113 36 H 5.968817 5.266590 2.908557 2.193685 2.670948 37 H 9.664576 7.909620 6.559091 5.688940 6.819331 38 H 11.474667 9.837544 8.163578 7.350818 8.402962 39 H 13.636567 12.112497 10.238421 9.450011 10.387773 40 H 12.472920 11.513677 9.162000 8.426458 8.945765 41 H 10.035489 9.060370 6.735141 5.945681 6.505088 42 H 3.739750 3.334776 1.088256 2.175076 2.827853 43 H 4.104757 2.773012 1.093283 2.151695 3.495667 16 17 18 19 20 16 C 0.000000 17 C 1.387864 0.000000 18 C 2.432849 1.398394 0.000000 19 C 2.766138 2.372503 1.375635 0.000000 20 C 2.401546 2.743911 2.394806 1.365102 0.000000 21 C 3.550849 4.689231 4.990944 4.260083 2.993836 22 C 4.499375 5.672704 6.092593 5.473993 4.290795 23 C 6.447558 7.638851 8.235958 7.780421 6.667148 24 C 6.552274 7.638562 8.004853 7.385342 6.306962 25 C 7.855312 8.852154 9.096798 8.418912 7.416037 26 C 8.986358 10.019986 10.356759 9.744346 8.732491 27 C 10.209188 11.179676 11.424675 10.770473 9.813771 28 C 10.439278 11.307464 11.381843 10.639593 9.763503 29 C 9.489272 10.292586 10.253220 9.444251 8.610034 30 C 8.163598 9.024704 9.054813 8.262663 7.361155 31 C 11.798177 12.618123 12.630427 11.870100 11.045489 32 H 5.008128 5.250656 5.512441 5.406346 5.111456 33 H 4.304239 5.448953 6.361877 6.231765 5.251767 34 H 1.083352 2.128807 3.398457 3.847888 3.400260 35 H 3.401092 2.148432 1.088885 2.173556 3.394851 36 H 3.947966 4.868096 4.859014 3.896869 2.684339 37 H 7.303601 8.499144 9.174980 8.790734 7.694977 38 H 9.038183 10.141001 10.615570 10.087092 9.033042 39 H 11.096343 12.091530 12.396325 11.782143 10.814008 40 H 9.898686 10.603187 10.423052 9.554500 8.810732 41 H 7.487762 8.280025 8.197272 7.335735 6.473084 42 H 4.056558 5.017271 5.107816 4.174021 2.919176 43 H 4.457008 5.696053 6.168009 5.483847 4.176881 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 3.803700 2.433390 0.000000 24 C 3.536804 2.227940 1.398080 0.000000 25 C 4.811476 3.607067 2.551283 1.471797 0.000000 26 C 6.032244 4.736092 3.022819 2.509944 1.401640 27 C 7.228719 5.992071 4.407377 3.779435 2.422740 28 C 7.421426 6.335148 5.219955 4.269623 2.798054 29 C 6.472992 5.547219 4.968054 3.758783 2.422699 30 C 5.107433 4.162342 3.791165 2.479383 1.402018 31 C 8.800721 7.749158 6.625095 5.699828 4.228280 32 H 6.613356 7.826104 9.877887 10.031968 11.373989 33 H 4.663222 5.292267 6.640669 7.237917 8.683263 34 H 3.877258 4.603686 6.257142 6.591361 7.960268 35 H 6.018327 7.076356 9.165598 8.900058 9.928154 36 H 1.084956 2.090350 4.468312 3.875842 4.928520 37 H 4.850002 3.496025 1.081358 2.234225 2.940879 38 H 6.217282 4.853419 2.719276 2.747379 2.166350 39 H 8.165721 6.883182 5.063856 4.656472 3.406766 40 H 6.951887 6.187317 5.913063 4.627053 3.406966 41 H 4.472236 3.767646 4.061650 2.666747 2.147716 42 H 2.703108 3.904273 6.121136 5.926349 7.117914 43 H 2.772969 3.494947 5.234818 5.401406 6.713987 26 27 28 29 30 26 C 0.000000 27 C 1.386021 0.000000 28 C 2.411592 1.401638 0.000000 29 C 2.790345 2.427497 1.401936 0.000000 30 C 2.416332 2.790377 2.411542 1.385604 0.000000 31 C 3.718510 2.451836 1.430226 2.453910 3.719567 32 H 12.511382 13.760085 13.979868 12.977296 11.649565 33 H 9.535713 10.887247 11.447684 10.754938 9.385574 34 H 8.977676 10.256646 10.627188 9.789846 8.443337 35 H 11.185277 12.205495 12.106473 10.959857 9.817949 36 H 6.256880 7.326376 7.313812 6.218673 4.921220 37 H 2.892797 4.226163 5.273132 5.306221 4.314999 38 H 1.084956 2.130486 3.387387 3.875170 3.407054 39 H 2.148758 1.084564 2.157319 3.409271 3.874922 40 H 3.875015 3.409251 2.157547 1.084686 2.148581 41 H 3.394871 3.874555 3.398425 2.147949 1.084255 42 H 8.317190 9.466375 9.580418 8.563767 7.279018 43 H 7.718517 8.968742 9.332556 8.525558 7.201810 31 32 33 34 35 31 C 0.000000 32 H 15.338624 0.000000 33 H 12.866504 4.163535 0.000000 34 H 12.013606 5.213085 3.836216 0.000000 35 H 13.310323 6.171172 7.350915 4.269192 0.000000 36 H 8.630031 6.803223 5.445343 4.511585 5.831385 37 H 6.605863 10.718734 7.253090 7.004550 10.088738 38 H 4.580420 12.510977 9.262878 8.900401 11.475337 39 H 2.672095 14.645329 11.604778 11.076296 13.179378 40 H 2.675162 13.319207 11.384722 10.300004 11.069180 41 H 4.598924 10.900885 8.955831 7.881252 8.945995 42 H 10.902543 4.581011 3.836362 4.519368 6.145199 43 H 10.706603 5.131500 2.771764 4.504048 7.251237 36 37 38 39 40 36 H 0.000000 37 H 5.546723 0.000000 38 H 6.613785 2.225113 0.000000 39 H 8.328602 4.671615 2.454110 0.000000 40 H 6.540177 6.330700 4.959803 4.303467 0.000000 41 H 4.108854 4.795091 4.300096 4.959113 2.481927 42 H 2.686136 7.097425 8.485519 10.397222 8.903393 43 H 3.321795 6.067623 7.674300 9.788216 9.060085 41 42 43 41 H 0.000000 42 H 6.542802 0.000000 43 H 6.692473 1.783033 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156544 0.0582869 0.0551521 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1598990084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.001743 -0.000525 -0.000124 Rot= 1.000000 -0.000023 -0.000015 -0.000068 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 948 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2843 1274. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53366170 A.U. after 10 cycles NFock= 10 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 0.000025298 -0.000100821 -0.000090601 2 9 0.000075196 0.000057552 0.000095716 3 9 -0.000055218 0.000107999 -0.000092425 4 8 -0.000081501 -0.000228809 0.000079768 5 1 0.000067084 0.000012693 -0.000059290 6 7 -0.000136309 -0.000147013 0.000076083 7 7 -0.000138388 0.000177340 -0.000024183 8 7 0.000021627 -0.000013938 -0.000005394 9 7 0.000007551 0.000016206 -0.000123045 10 7 0.000013467 0.000472296 -0.000148403 11 6 0.000126619 -0.000038439 0.000263579 12 6 0.000066777 -0.000054036 -0.000234209 13 6 0.000062775 0.000000505 -0.000070810 14 6 0.000187915 0.000322752 -0.000156969 15 6 -0.000099416 -0.000267530 0.000001289 16 6 0.000028649 0.000054275 0.000050144 17 6 -0.000070746 -0.000215250 -0.000101180 18 6 0.000046843 0.000237462 0.000035213 19 6 0.000024540 -0.000169946 -0.000013768 20 6 -0.000068433 0.000294205 0.000028462 21 6 -0.000066772 0.000021265 0.000110512 22 6 -0.000055884 0.000112106 0.000087722 23 6 -0.000015601 0.000052946 0.000110102 24 6 0.000026267 -0.000121684 -0.000043149 25 6 0.000013646 -0.000017985 -0.000003419 26 6 -0.000031215 0.000026429 0.000082500 27 6 0.000004501 -0.000117229 0.000053503 28 6 -0.000003646 0.000624227 -0.000156063 29 6 0.000048608 -0.000093418 -0.000138619 30 6 -0.000024495 0.000150020 0.000037443 31 6 -0.000014598 -0.001032062 0.000297916 32 1 -0.000016337 -0.000009916 0.000043420 33 1 0.000010594 0.000011891 -0.000022690 34 1 0.000006138 -0.000023699 -0.000023047 35 1 -0.000002615 -0.000001675 0.000017109 36 1 0.000028058 -0.000056298 0.000026665 37 1 0.000000655 0.000022700 -0.000002777 38 1 -0.000010319 0.000017005 0.000020160 39 1 0.000003741 0.000002544 -0.000008659 40 1 0.000005647 0.000000873 -0.000015349 41 1 -0.000001796 -0.000018610 0.000013485 42 1 0.000002509 -0.000069871 0.000031919 43 1 -0.000011415 0.000002938 -0.000028660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032062 RMS 0.000149560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086892 RMS 0.000098631 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= 3.19D-06 DEPred=-7.69D-06 R=-4.15D-01 Trust test=-4.15D-01 RLast= 2.20D-02 DXMaxT set to 1.02D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00808 0.01033 0.01135 0.01179 Eigenvalues --- 0.01314 0.01431 0.01550 0.01662 0.01690 Eigenvalues --- 0.01708 0.01784 0.01820 0.01979 0.02031 Eigenvalues --- 0.02066 0.02067 0.02110 0.02128 0.02130 Eigenvalues --- 0.02137 0.02171 0.02172 0.02192 0.02203 Eigenvalues --- 0.02206 0.02213 0.02249 0.02268 0.02282 Eigenvalues --- 0.02315 0.02448 0.02466 0.02509 0.02533 Eigenvalues --- 0.03206 0.04317 0.05103 0.05551 0.07102 Eigenvalues --- 0.07222 0.08083 0.09452 0.11692 0.12907 Eigenvalues --- 0.15661 0.15971 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16014 0.16022 Eigenvalues --- 0.16294 0.17121 0.19847 0.21946 0.22217 Eigenvalues --- 0.22778 0.22992 0.23473 0.23607 0.23692 Eigenvalues --- 0.23721 0.23904 0.24680 0.24913 0.24957 Eigenvalues --- 0.24980 0.24993 0.24999 0.25442 0.25610 Eigenvalues --- 0.26602 0.27598 0.28020 0.29045 0.33529 Eigenvalues --- 0.34269 0.34449 0.34936 0.35041 0.35156 Eigenvalues --- 0.35316 0.35361 0.35385 0.35441 0.35521 Eigenvalues --- 0.35531 0.35772 0.35800 0.35874 0.36067 Eigenvalues --- 0.39692 0.40985 0.41593 0.42330 0.42779 Eigenvalues --- 0.43666 0.43976 0.44231 0.45374 0.45487 Eigenvalues --- 0.46094 0.46582 0.46615 0.46650 0.48109 Eigenvalues --- 0.48592 0.49698 0.51422 0.51729 0.52112 Eigenvalues --- 0.52910 0.53854 0.54287 0.55836 0.57004 Eigenvalues --- 0.59461 0.63221 1.26237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.83045529D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47270 0.64378 -0.11648 Iteration 1 RMS(Cart)= 0.00226082 RMS(Int)= 0.00001450 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35514 0.00008 -0.00007 0.00025 0.00018 3.35532 R2 3.20137 0.00007 -0.00009 0.00030 0.00021 3.20158 R3 2.53944 -0.00013 0.00012 -0.00030 -0.00018 2.53926 R4 2.57893 -0.00004 -0.00023 0.00017 -0.00007 2.57886 R5 1.82687 -0.00007 -0.00024 0.00035 0.00011 1.82699 R6 2.66394 0.00021 -0.00016 0.00043 0.00027 2.66421 R7 2.56905 0.00005 0.00006 -0.00005 0.00000 2.56906 R8 2.49295 -0.00024 -0.00011 -0.00001 -0.00012 2.49283 R9 2.55517 -0.00007 -0.00026 0.00033 0.00007 2.55524 R10 2.49565 -0.00006 0.00000 -0.00004 -0.00004 2.49561 R11 2.54832 0.00012 0.00001 0.00009 0.00010 2.54842 R12 2.72264 -0.00009 0.00009 -0.00022 -0.00013 2.72251 R13 2.53123 -0.00010 0.00003 -0.00013 -0.00011 2.53112 R14 2.53828 0.00004 0.00020 -0.00020 -0.00000 2.53828 R15 2.19683 0.00002 0.00003 -0.00004 -0.00001 2.19682 R16 2.04388 -0.00005 -0.00010 0.00010 0.00000 2.04388 R17 2.04151 -0.00002 -0.00007 0.00009 0.00002 2.04153 R18 2.92644 -0.00003 0.00005 -0.00012 -0.00007 2.92637 R19 2.05651 -0.00006 -0.00005 0.00003 -0.00002 2.05649 R20 2.06600 -0.00003 -0.00006 0.00008 0.00002 2.06603 R21 2.96629 0.00010 0.00041 -0.00040 0.00000 2.96630 R22 2.78942 0.00010 -0.00011 0.00021 0.00011 2.78953 R23 2.64295 -0.00003 -0.00005 0.00005 0.00000 2.64295 R24 2.63721 0.00034 -0.00001 0.00024 0.00023 2.63744 R25 2.62268 -0.00001 -0.00004 0.00006 0.00002 2.62270 R26 2.04724 0.00002 -0.00007 0.00013 0.00006 2.04729 R27 2.64258 0.00012 0.00002 0.00008 0.00010 2.64268 R28 2.59957 -0.00012 0.00005 -0.00025 -0.00020 2.59937 R29 2.05769 -0.00001 -0.00004 0.00004 0.00000 2.05770 R30 2.57967 -0.00010 0.00003 -0.00015 -0.00012 2.57955 R31 2.61842 -0.00002 0.00026 -0.00032 -0.00006 2.61835 R32 2.05027 -0.00005 -0.00001 -0.00003 -0.00004 2.05022 R33 2.64199 -0.00007 -0.00005 -0.00005 -0.00010 2.64189 R34 2.04347 -0.00002 -0.00003 0.00003 -0.00000 2.04347 R35 2.78129 0.00004 0.00004 -0.00002 0.00002 2.78131 R36 2.64872 0.00005 0.00005 -0.00004 0.00001 2.64872 R37 2.64943 0.00006 -0.00006 0.00013 0.00006 2.64949 R38 2.61920 -0.00009 0.00008 -0.00016 -0.00008 2.61912 R39 2.05027 -0.00002 -0.00008 0.00010 0.00003 2.05030 R40 2.64871 0.00002 -0.00005 0.00008 0.00003 2.64874 R41 2.04953 -0.00001 -0.00005 0.00008 0.00002 2.04955 R42 2.64928 0.00007 0.00001 0.00002 0.00003 2.64931 R43 2.70274 -0.00006 0.00000 -0.00004 -0.00004 2.70270 R44 2.61841 -0.00008 0.00007 -0.00013 -0.00007 2.61835 R45 2.04976 -0.00000 -0.00006 0.00009 0.00003 2.04979 R46 2.04894 -0.00002 -0.00002 0.00002 -0.00000 2.04894 A1 1.55404 -0.00004 0.00022 -0.00036 -0.00014 1.55390 A2 1.89922 0.00001 0.00027 -0.00047 -0.00020 1.89902 A3 1.78717 -0.00009 -0.00069 0.00079 0.00010 1.78727 A4 1.78480 -0.00018 -0.00075 0.00079 0.00004 1.78484 A5 1.91496 0.00008 0.00039 -0.00044 -0.00005 1.91491 A6 2.11001 -0.00011 -0.00020 0.00009 -0.00011 2.10990 A7 2.25765 0.00003 -0.00020 0.00036 0.00015 2.25780 A8 1.95999 -0.00002 0.00022 -0.00031 -0.00009 1.95990 A9 2.01181 0.00018 0.00087 -0.00093 -0.00006 2.01175 A10 2.15065 -0.00008 -0.00041 0.00045 0.00004 2.15068 A11 2.12070 -0.00010 -0.00044 0.00047 0.00002 2.12073 A12 1.92602 0.00001 0.00018 -0.00021 -0.00003 1.92598 A13 2.21528 -0.00002 -0.00008 0.00006 -0.00002 2.21526 A14 2.14189 0.00001 -0.00009 0.00015 0.00006 2.14194 A15 1.96413 -0.00009 0.00008 -0.00017 -0.00010 1.96403 A16 1.87616 0.00005 -0.00009 0.00024 0.00015 1.87631 A17 1.90959 0.00001 -0.00003 -0.00002 -0.00004 1.90955 A18 1.91850 0.00003 0.00002 0.00007 0.00009 1.91859 A19 1.88184 0.00002 0.00012 -0.00023 -0.00011 1.88173 A20 1.91351 -0.00002 -0.00012 0.00012 0.00001 1.91352 A21 1.83752 -0.00009 -0.00013 -0.00011 -0.00024 1.83728 A22 1.94779 -0.00004 -0.00034 0.00018 -0.00016 1.94763 A23 1.95743 -0.00002 0.00076 -0.00132 -0.00056 1.95687 A24 1.92884 0.00013 -0.00026 0.00069 0.00043 1.92927 A25 1.94587 0.00006 -0.00028 0.00070 0.00042 1.94629 A26 1.84848 -0.00003 0.00023 -0.00010 0.00013 1.84861 A27 2.09245 -0.00021 -0.00033 0.00017 -0.00017 2.09228 A28 2.12059 0.00029 0.00025 -0.00003 0.00022 2.12081 A29 2.06856 -0.00008 0.00011 -0.00017 -0.00006 2.06849 A30 2.08186 0.00006 0.00012 -0.00002 0.00010 2.08196 A31 2.13209 -0.00002 -0.00027 0.00030 0.00003 2.13212 A32 2.06713 -0.00004 0.00021 -0.00038 -0.00016 2.06697 A33 2.06793 -0.00001 -0.00002 0.00005 0.00003 2.06796 A34 2.09017 0.00002 0.00010 -0.00009 0.00000 2.09017 A35 2.12329 -0.00001 -0.00013 0.00010 -0.00002 2.12326 A36 2.05205 -0.00003 -0.00010 -0.00006 -0.00016 2.05188 A37 2.07625 0.00002 0.00001 0.00009 0.00011 2.07636 A38 2.15260 0.00001 0.00007 -0.00001 0.00005 2.15266 A39 2.12584 0.00012 0.00027 0.00009 0.00036 2.12620 A40 2.06556 0.00022 0.00028 -0.00002 0.00026 2.06582 A41 2.10696 -0.00016 0.00003 -0.00012 -0.00008 2.10687 A42 2.10981 -0.00006 -0.00031 0.00011 -0.00020 2.10961 A43 2.23253 -0.00005 0.00080 -0.00115 -0.00035 2.23219 A44 2.04278 0.00005 -0.00034 0.00058 0.00024 2.04302 A45 2.00781 0.00000 -0.00046 0.00057 0.00011 2.00792 A46 1.96466 0.00003 -0.00027 0.00039 0.00012 1.96478 A47 2.19028 -0.00003 0.00046 -0.00065 -0.00020 2.19008 A48 2.12710 -0.00001 -0.00016 0.00022 0.00007 2.12716 A49 1.94612 -0.00000 -0.00004 0.00004 0.00001 1.94613 A50 2.10036 0.00001 -0.00009 0.00015 0.00007 2.10043 A51 2.23665 -0.00001 0.00011 -0.00018 -0.00007 2.23658 A52 1.99990 0.00003 -0.00013 0.00023 0.00010 2.00000 A53 2.09330 -0.00000 0.00009 -0.00017 -0.00008 2.09322 A54 2.18992 -0.00003 0.00004 -0.00007 -0.00002 2.18989 A55 2.12435 -0.00002 -0.00004 0.00005 0.00001 2.12437 A56 2.08102 0.00002 0.00002 -0.00001 0.00001 2.08103 A57 2.07781 0.00000 0.00002 -0.00004 -0.00003 2.07778 A58 2.10672 0.00004 0.00002 0.00004 0.00005 2.10677 A59 2.10606 0.00000 0.00002 -0.00004 -0.00002 2.10604 A60 2.07038 -0.00004 -0.00004 0.00000 -0.00003 2.07034 A61 2.09066 -0.00003 -0.00008 0.00008 -0.00000 2.09066 A62 2.10078 0.00001 0.00002 -0.00000 0.00002 2.10080 A63 2.09174 0.00002 0.00006 -0.00008 -0.00002 2.09172 A64 2.09373 0.00001 0.00010 -0.00016 -0.00006 2.09367 A65 2.09345 -0.00024 -0.00018 -0.00002 -0.00019 2.09325 A66 2.09601 0.00023 0.00008 0.00017 0.00025 2.09627 A67 2.09074 0.00002 -0.00005 0.00013 0.00008 2.09082 A68 2.09150 0.00001 0.00007 -0.00012 -0.00004 2.09146 A69 2.10094 -0.00003 -0.00003 -0.00001 -0.00003 2.10091 A70 2.10671 -0.00004 0.00000 -0.00004 -0.00004 2.10666 A71 2.07599 0.00001 0.00005 -0.00008 -0.00003 2.07595 A72 2.10049 0.00003 -0.00005 0.00013 0.00008 2.10057 A73 3.12779 0.00109 0.00980 0.00493 0.01473 3.14253 A74 3.14063 0.00005 0.00071 -0.00018 0.00053 3.14117 D1 -0.00507 -0.00000 -0.00164 0.00212 0.00048 -0.00459 D2 3.08564 -0.00001 -0.00110 0.00129 0.00019 3.08583 D3 -0.00166 0.00000 0.00156 -0.00205 -0.00049 -0.00215 D4 3.12954 0.00000 0.00055 -0.00075 -0.00020 3.12933 D5 -2.90271 0.00001 -0.00046 0.00113 0.00067 -2.90204 D6 -0.80958 0.00008 -0.00104 0.00199 0.00095 -0.80863 D7 1.26133 0.00001 -0.00046 0.00109 0.00063 1.26196 D8 0.00384 -0.00008 -0.00146 0.00107 -0.00038 0.00346 D9 3.13717 0.00001 0.00031 -0.00033 -0.00002 3.13715 D10 -0.00556 0.00004 0.00064 -0.00042 0.00023 -0.00534 D11 3.13568 0.00003 0.00067 -0.00062 0.00005 3.13573 D12 -0.00303 -0.00005 -0.00110 0.00090 -0.00020 -0.00323 D13 -3.11152 -0.00004 -0.00080 0.00071 -0.00009 -3.11161 D14 -0.00054 0.00008 0.00161 -0.00124 0.00037 -0.00017 D15 -3.13403 -0.00000 -0.00013 0.00014 0.00001 -3.13401 D16 0.00573 0.00000 0.00029 -0.00031 -0.00002 0.00571 D17 -3.13553 0.00002 0.00027 -0.00012 0.00015 -3.13538 D18 3.11058 -0.00001 -0.00004 -0.00011 -0.00015 3.11044 D19 -0.03067 0.00000 -0.00006 0.00008 0.00002 -0.03066 D20 1.78734 0.00001 -0.00022 0.00037 0.00015 1.78749 D21 -0.32751 -0.00001 -0.00023 0.00023 -0.00001 -0.32751 D22 -2.40428 -0.00001 -0.00003 -0.00005 -0.00008 -2.40436 D23 -1.31395 0.00003 0.00013 0.00016 0.00029 -1.31366 D24 2.85439 0.00001 0.00012 0.00002 0.00013 2.85452 D25 0.77762 -0.00000 0.00032 -0.00026 0.00006 0.77768 D26 0.01066 0.00001 0.00125 -0.00159 -0.00034 0.01032 D27 -3.08216 0.00001 0.00071 -0.00076 -0.00005 -3.08220 D28 -0.01221 -0.00000 -0.00004 -0.00000 -0.00004 -0.01226 D29 3.14106 -0.00000 -0.00041 0.00052 0.00010 3.14116 D30 1.13546 -0.00001 -0.00048 0.00095 0.00047 1.13593 D31 -0.97017 0.00002 0.00015 0.00043 0.00057 -0.96959 D32 -3.02107 -0.00006 0.00020 -0.00033 -0.00012 -3.02119 D33 -3.05725 0.00002 -0.00052 0.00119 0.00066 -3.05658 D34 1.12031 0.00005 0.00010 0.00066 0.00077 1.12108 D35 -0.93059 -0.00003 0.00016 -0.00009 0.00007 -0.93052 D36 -0.97211 0.00002 -0.00058 0.00124 0.00066 -0.97145 D37 -3.07773 0.00005 0.00005 0.00071 0.00076 -3.07697 D38 1.15455 -0.00003 0.00011 -0.00004 0.00007 1.15462 D39 -0.05141 -0.00002 0.00067 -0.00210 -0.00143 -0.05284 D40 -3.13149 -0.00002 0.00021 -0.00151 -0.00130 -3.13279 D41 1.98707 -0.00007 0.00013 -0.00169 -0.00156 1.98551 D42 -1.09301 -0.00008 -0.00033 -0.00109 -0.00142 -1.09444 D43 -2.18620 0.00005 -0.00022 -0.00052 -0.00074 -2.18694 D44 1.01690 0.00004 -0.00068 0.00008 -0.00060 1.01630 D45 0.11127 -0.00002 0.00152 -0.00223 -0.00070 0.11056 D46 -3.01830 -0.00002 0.00114 -0.00182 -0.00068 -3.01898 D47 -1.94444 0.00008 0.00137 -0.00169 -0.00031 -1.94476 D48 1.20918 0.00007 0.00099 -0.00128 -0.00029 1.20889 D49 2.23989 -0.00009 0.00171 -0.00285 -0.00115 2.23875 D50 -0.88967 -0.00010 0.00132 -0.00245 -0.00113 -0.89079 D51 -3.10535 -0.00001 -0.00023 0.00027 0.00003 -3.10531 D52 -0.03443 -0.00002 0.00080 -0.00132 -0.00052 -0.03495 D53 -0.02344 0.00001 0.00022 -0.00031 -0.00009 -0.02352 D54 3.04748 0.00000 0.00126 -0.00190 -0.00064 3.04684 D55 0.06039 0.00002 0.00048 -0.00021 0.00027 0.06066 D56 -3.12557 -0.00001 0.00060 -0.00085 -0.00026 -3.12583 D57 -3.02051 0.00002 0.00004 0.00037 0.00041 -3.02010 D58 0.07672 -0.00001 0.00015 -0.00028 -0.00012 0.07659 D59 -3.13992 0.00001 0.00036 -0.00039 -0.00003 -3.13995 D60 -0.06297 0.00000 -0.00051 0.00068 0.00018 -0.06279 D61 0.06971 0.00001 -0.00062 0.00111 0.00050 0.07020 D62 -3.13652 0.00001 -0.00148 0.00219 0.00071 -3.13582 D63 -3.11193 -0.00000 -0.00051 0.00065 0.00014 -3.11179 D64 0.09985 0.00000 -0.00023 0.00041 0.00018 0.10004 D65 0.09511 0.00000 0.00038 -0.00045 -0.00007 0.09503 D66 -2.97629 0.00001 0.00065 -0.00068 -0.00003 -2.97632 D67 -0.04120 -0.00001 0.00002 -0.00015 -0.00014 -0.04133 D68 3.02688 -0.00001 -0.00028 0.00010 -0.00018 3.02670 D69 3.05194 -0.00001 -0.00016 -0.00015 -0.00030 3.05164 D70 -0.04424 0.00001 -0.00028 0.00051 0.00024 -0.04400 D71 0.07770 0.00000 -0.00003 0.00007 0.00003 0.07774 D72 -3.11922 -0.00000 0.00055 -0.00083 -0.00028 -3.11950 D73 -3.07572 0.00001 0.00034 -0.00033 0.00002 -3.07570 D74 0.01054 0.00000 0.00093 -0.00123 -0.00030 0.01024 D75 0.00822 0.00000 -0.00124 0.00166 0.00042 0.00864 D76 3.13739 -0.00000 -0.00084 0.00110 0.00026 3.13765 D77 -3.12196 0.00000 -0.00013 0.00023 0.00010 -3.12186 D78 0.00721 -0.00000 0.00027 -0.00032 -0.00005 0.00715 D79 -3.05239 -0.00001 0.00080 -0.00130 -0.00049 -3.05288 D80 0.08833 -0.00001 0.00069 -0.00111 -0.00042 0.08792 D81 0.10224 -0.00001 0.00039 -0.00072 -0.00033 0.10192 D82 -3.04022 -0.00001 0.00028 -0.00053 -0.00025 -3.04047 D83 -3.13860 0.00000 -0.00006 0.00010 0.00004 -3.13856 D84 0.01105 -0.00000 -0.00005 0.00008 0.00003 0.01108 D85 0.00386 -0.00000 0.00006 -0.00009 -0.00003 0.00383 D86 -3.12967 -0.00000 0.00006 -0.00011 -0.00005 -3.12972 D87 3.13890 -0.00000 0.00007 -0.00010 -0.00004 3.13886 D88 -0.00170 -0.00000 0.00012 -0.00019 -0.00007 -0.00176 D89 -0.00354 0.00000 -0.00004 0.00008 0.00004 -0.00350 D90 3.13905 0.00000 0.00001 -0.00000 0.00001 3.13906 D91 -0.00145 0.00000 -0.00002 0.00005 0.00002 -0.00143 D92 -3.14019 -0.00000 -0.00002 0.00002 -0.00000 -3.14019 D93 3.13224 0.00000 -0.00003 0.00006 0.00003 3.13227 D94 -0.00650 0.00000 -0.00002 0.00003 0.00001 -0.00649 D95 -0.00132 -0.00000 -0.00002 0.00001 -0.00001 -0.00133 D96 -3.14150 -0.00000 0.00000 -0.00006 -0.00005 -3.14156 D97 3.13743 0.00000 -0.00003 0.00004 0.00001 3.13744 D98 -0.00275 -0.00000 -0.00000 -0.00003 -0.00003 -0.00278 D99 0.00164 0.00000 0.00004 -0.00002 0.00001 0.00165 D100 -3.14075 -0.00000 0.00001 -0.00002 -0.00001 -3.14076 D101 -3.14137 0.00000 0.00001 0.00005 0.00006 -3.14131 D102 -0.00057 0.00000 -0.00001 0.00005 0.00004 -0.00053 D103 0.00082 -0.00000 -0.00000 -0.00002 -0.00003 0.00079 D104 3.14140 -0.00000 -0.00005 0.00006 0.00000 3.14141 D105 -3.13998 -0.00000 0.00002 -0.00003 -0.00001 -3.13998 D106 0.00061 0.00000 -0.00003 0.00005 0.00002 0.00063 Item Value Threshold Converged? Maximum Force 0.001087 0.000002 NO RMS Force 0.000099 0.000001 NO Maximum Displacement 0.023428 0.000006 NO RMS Displacement 0.002261 0.000004 NO Predicted change in Energy=-9.063321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182465 5.344095 7.722959 2 9 0 -0.331587 7.430035 1.445673 3 9 0 2.957921 10.170735 4.813202 4 8 0 2.713984 5.928799 5.037303 5 1 0 1.763774 5.752417 5.010992 6 7 0 5.167387 6.079939 1.620404 7 7 0 4.922256 8.142552 2.520573 8 7 0 4.748704 7.187995 3.462423 9 7 0 1.881681 7.715060 8.752789 10 7 0 -0.098285 9.168519 15.949927 11 6 0 5.169805 7.427190 1.438439 12 6 0 4.894402 5.968172 2.906149 13 6 0 4.414948 7.539608 4.819097 14 6 0 2.915275 7.320626 5.137046 15 6 0 2.015936 8.108660 4.120119 16 6 0 1.202727 7.409720 3.222217 17 6 0 0.445468 8.117683 2.299429 18 6 0 0.416984 9.515817 2.291683 19 6 0 1.256837 10.174393 3.159442 20 6 0 2.058032 9.501156 4.035899 21 6 0 2.564074 7.838656 6.473961 22 6 0 2.202222 7.115207 7.598903 23 6 0 1.743432 5.491843 9.352604 24 6 0 1.633498 6.832267 9.734253 25 6 0 1.265057 7.310680 11.076485 26 6 0 1.100566 6.429005 12.153611 27 6 0 0.749759 6.902015 13.408254 28 6 0 0.558363 8.276422 13.605755 29 6 0 0.723634 9.167156 12.535825 30 6 0 1.074086 8.683852 11.285464 31 6 0 0.196361 8.767989 14.899124 32 1 0 5.366140 7.895893 0.483673 33 1 0 4.792873 5.052834 3.470915 34 1 0 1.190736 6.327334 3.177352 35 1 0 -0.306158 10.025027 1.656509 36 1 0 2.576306 8.915603 6.604776 37 1 0 1.576342 4.609847 9.955512 38 1 0 1.252566 5.362579 12.024028 39 1 0 0.625202 6.214943 14.238147 40 1 0 0.575766 10.230448 12.691151 41 1 0 1.204098 9.364588 10.451616 42 1 0 4.674670 8.587092 4.959110 43 1 0 4.996695 6.921551 5.508204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076434 0.000000 3 F 5.688978 5.447251 0.000000 4 O 2.799489 4.942572 4.254850 0.000000 5 H 2.774309 4.462784 4.581118 0.966799 0.000000 6 N 6.833184 5.664981 5.640063 4.209184 4.815386 7 N 6.511730 5.409802 3.637070 4.013863 4.678775 8 N 5.304500 5.471309 3.732057 2.864596 3.656331 9 N 2.602401 7.640271 4.765395 4.205746 4.226927 10 N 9.354734 14.609933 11.591872 11.725614 11.610225 11 C 7.263517 5.501398 4.879395 4.607392 5.212394 12 C 5.562888 5.619697 5.004832 3.049195 3.778590 13 C 4.270442 5.824225 3.007623 2.352786 3.203061 14 C 3.336260 4.917349 2.868766 1.409840 1.949647 15 C 4.544337 3.622714 2.370623 2.465825 2.531624 16 C 5.048105 2.347475 3.638014 2.787751 2.502227 17 C 6.334400 1.343716 4.104448 4.175324 3.832100 18 C 7.072407 2.372040 3.639139 5.067675 4.834425 19 C 6.709265 3.604385 2.372472 4.865666 4.820694 20 C 5.557971 4.087675 1.364675 3.767601 3.884641 21 C 2.815751 5.816829 2.889953 2.394580 2.670795 22 C 1.775561 6.661947 4.203268 2.869017 2.957485 23 C 1.694203 8.401301 6.631228 4.444629 4.349472 24 C 2.561509 8.539289 6.092308 4.903575 4.846880 25 C 3.994400 9.762994 7.090446 6.362445 6.282285 26 C 4.688093 10.849565 8.445823 7.314039 7.205180 27 C 6.066493 12.022955 9.457031 8.653216 8.536029 28 C 6.770786 12.221947 9.308883 9.142014 9.038449 29 C 6.317250 11.274863 8.101735 8.406918 8.328591 30 C 5.007386 10.018456 6.902886 7.022756 6.959740 31 C 8.195425 13.530122 10.550817 10.566690 10.455889 32 H 8.309917 5.797116 5.451536 5.624850 6.169939 33 H 4.997894 6.001065 5.600152 2.746391 3.469394 34 H 4.755295 2.555803 4.535492 2.436910 2.005278 35 H 8.056437 2.603667 4.543143 6.109837 5.813121 36 H 3.763125 6.105661 2.220524 3.375934 3.634020 37 H 2.427097 9.165752 7.699065 5.217532 5.078274 38 H 4.400483 10.894288 8.833041 7.160354 7.042441 39 H 6.755081 12.885624 10.484249 9.439302 9.308634 40 H 7.151284 11.624387 8.230451 9.036457 8.969335 41 H 4.956524 9.338513 5.959655 6.587806 6.554495 42 H 4.936292 6.224599 2.340180 3.304078 4.063421 43 H 3.913233 6.719621 3.898311 2.533392 3.473596 6 7 8 9 10 6 N 0.000000 7 N 2.263795 0.000000 8 N 2.190004 1.352176 0.000000 9 N 8.021247 6.947543 6.040331 0.000000 10 N 15.575682 14.373795 13.540811 7.604710 0.000000 11 C 1.359486 1.320621 2.081118 8.024609 15.536033 12 C 1.319149 2.208478 1.348568 6.805241 14.328618 13 C 3.595613 2.429838 1.440690 4.682111 12.120974 14 C 4.356384 3.398450 2.486648 3.781203 11.376056 15 C 4.505101 3.317588 2.957738 4.651298 12.063896 16 C 4.478019 3.855418 3.561013 5.580451 12.914357 17 C 5.187484 4.482315 4.553538 6.623494 13.701680 18 C 5.901033 4.715476 5.055015 6.865418 13.672372 19 C 5.867333 4.239319 4.604726 6.142009 12.901343 20 C 5.216074 3.513658 3.594343 5.046810 12.112160 21 C 5.781638 4.613312 3.776947 2.382015 9.932303 22 C 6.753254 5.851791 4.858018 1.339411 8.902136 23 C 8.476807 7.987980 6.826626 2.306855 7.773965 24 C 8.881944 8.035543 7.011912 1.343201 6.862343 25 C 10.303416 9.341881 8.374055 2.437891 5.390798 26 C 11.296430 10.504141 9.456306 3.718826 4.832618 27 C 12.615255 11.725623 10.723474 4.859592 3.509462 28 C 13.027521 11.913973 11.028637 5.061381 2.592714 29 C 12.182950 10.907955 10.121506 4.214382 3.511645 30 C 10.814290 9.587738 8.771566 2.829348 4.833898 31 C 14.431255 13.264757 12.410413 6.459597 1.162510 32 H 2.151592 2.099247 3.123347 8.975101 16.452493 33 H 2.149325 3.235158 2.135635 6.592472 14.020986 34 H 4.277738 4.201264 3.671667 5.786941 13.148102 35 H 6.747201 5.623756 6.071384 7.776875 14.320567 36 H 6.292746 4.773028 4.192651 2.556906 9.723644 37 H 9.194064 8.885576 7.672740 3.343968 7.714848 38 H 11.138933 10.559854 9.426357 4.078107 5.632288 39 H 13.411082 12.628614 11.578702 5.823937 3.489590 40 H 12.683500 11.255751 10.575413 4.852143 3.493087 41 H 10.221883 8.844180 8.133303 2.462940 5.653854 42 H 4.204229 2.491059 2.050128 4.790953 11.996551 43 H 3.981512 3.228363 2.077911 4.567307 11.833734 11 12 13 14 15 11 C 0.000000 12 C 2.087763 0.000000 13 C 3.465732 2.521637 0.000000 14 C 4.332893 3.274595 1.548569 0.000000 15 C 4.195558 3.786948 2.562743 1.569697 0.000000 16 C 4.349699 3.975729 3.589605 2.570473 1.398590 17 C 4.851541 4.978104 4.737053 3.845428 2.404446 18 C 5.261150 5.745487 5.126104 4.376804 2.807119 19 C 5.081368 5.566716 4.435111 3.847768 2.401329 20 C 4.553160 4.669401 3.164826 2.588842 1.395675 21 C 5.684683 4.653860 2.500748 1.476156 2.431857 22 C 6.845086 5.530412 3.578212 2.571261 3.622649 23 C 8.838530 7.191125 5.646506 4.742214 5.856696 24 C 9.037696 7.615980 5.691710 4.797475 5.770090 25 C 10.399643 9.040401 7.009218 6.164435 7.042132 26 C 11.505216 10.006053 8.124880 7.302078 8.258095 27 C 12.770634 11.328915 9.360222 8.560232 9.451383 28 C 13.039563 11.773310 9.624007 8.842376 9.598435 29 C 12.080890 10.970845 8.707618 7.934411 8.579892 30 C 10.738623 9.601179 7.367806 6.561357 7.249834 31 C 14.412597 13.181123 10.996015 10.236480 10.951370 32 H 1.081576 3.131619 4.452820 5.290704 4.949028 33 H 3.148111 1.080330 2.853851 3.382935 4.179823 34 H 4.479564 3.730910 3.815820 2.793039 2.177817 35 H 6.064857 6.713084 6.202267 5.459446 3.890239 36 H 5.969309 5.266949 2.909058 2.193874 2.671833 37 H 9.663899 7.908734 6.559264 5.688469 6.818119 38 H 11.474410 9.836941 8.164016 7.350447 8.402111 39 H 13.636550 12.112025 10.238917 9.449710 10.387242 40 H 12.473452 11.513639 9.162379 8.426439 8.946433 41 H 10.035822 9.060246 6.735384 5.945634 6.505712 42 H 3.739740 3.334917 1.088247 2.175102 2.828723 43 H 4.104708 2.773100 1.093295 2.151587 3.495845 16 17 18 19 20 16 C 0.000000 17 C 1.387873 0.000000 18 C 2.432885 1.398445 0.000000 19 C 2.765915 2.372340 1.375529 0.000000 20 C 2.401610 2.744028 2.394899 1.365041 0.000000 21 C 3.551209 4.689676 4.991424 4.260348 2.994016 22 C 4.499012 5.672351 6.092338 5.473681 4.290517 23 C 6.446104 7.637213 8.234588 7.779351 6.666402 24 C 6.551765 7.638084 8.004574 7.385108 6.306698 25 C 7.855140 8.852101 9.096956 8.419055 7.415986 26 C 8.985657 10.019266 10.356318 9.744097 8.732245 27 C 10.208735 11.179286 11.424572 10.770502 9.813671 28 C 10.439552 11.308004 11.382633 10.640283 9.763766 29 C 9.490068 10.293812 10.254659 9.445389 8.610511 30 C 8.164307 9.025771 9.056051 8.263615 7.361544 31 C 11.798636 12.618925 12.631528 11.871087 11.045950 32 H 5.006995 5.249683 5.512458 5.407187 5.112608 33 H 4.301850 5.446614 6.360598 6.231447 5.252250 34 H 1.083382 2.128737 3.398459 3.847668 3.400361 35 H 3.401177 2.148546 1.088887 2.173493 3.394898 36 H 3.949191 4.869616 4.860627 3.898189 2.685258 37 H 7.301790 8.497023 9.173163 8.789358 7.694072 38 H 9.036877 10.139518 10.614430 10.086350 9.032541 39 H 11.095573 12.090729 12.395852 11.781932 10.813791 40 H 9.900015 10.605124 10.425203 9.556175 8.811491 41 H 7.489040 8.281814 8.199203 7.337191 6.473738 42 H 4.056771 5.018007 5.109363 4.176112 2.921408 43 H 4.456259 5.695668 6.168466 5.484907 4.178252 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 3.803626 2.433365 0.000000 24 C 3.536707 2.227829 1.398027 0.000000 25 C 4.811386 3.606947 2.551230 1.471806 0.000000 26 C 6.032197 4.736020 3.022778 2.509966 1.401644 27 C 7.228655 5.991966 4.407296 3.779436 2.422743 28 C 7.421389 6.335059 5.219920 4.269663 2.798085 29 C 6.472892 5.547063 4.967978 3.758771 2.422667 30 C 5.107346 4.162219 3.791159 2.479427 1.402050 31 C 8.800745 7.749090 6.624986 5.699848 4.228289 32 H 6.613501 7.826004 9.877318 10.031807 11.374051 33 H 4.663328 5.291989 6.639736 7.237226 8.682630 34 H 3.877858 4.603690 6.255978 6.591203 7.960452 35 H 6.018828 7.076091 9.164085 8.899772 9.928361 36 H 1.084932 2.090372 4.468375 3.875926 4.928624 37 H 4.849951 3.496021 1.081358 2.234139 2.940744 38 H 6.217255 4.853378 2.719221 2.747392 2.166354 39 H 8.165676 6.883098 5.063778 4.656481 3.406781 40 H 6.951798 6.187170 5.913012 4.627059 3.406951 41 H 4.472108 3.767484 4.061632 2.666766 2.147723 42 H 2.703617 3.904863 6.121725 5.927068 7.118776 43 H 2.773339 3.495369 5.235188 5.401718 6.714335 26 27 28 29 30 26 C 0.000000 27 C 1.385977 0.000000 28 C 2.411567 1.401654 0.000000 29 C 2.790275 2.427484 1.401954 0.000000 30 C 2.416343 2.790406 2.411581 1.385569 0.000000 31 C 3.718370 2.451694 1.430205 2.454086 3.719680 32 H 12.511368 13.760216 13.980292 12.977801 11.649948 33 H 9.534998 10.886549 11.447165 10.754485 9.385140 34 H 8.977288 10.256513 10.627814 9.791005 8.444422 35 H 11.184784 12.205395 12.107415 10.961566 9.819399 36 H 6.257040 7.326535 7.313984 6.218763 4.921302 37 H 2.892635 4.225955 5.272981 5.306052 4.314922 38 H 1.084971 2.130437 3.387368 3.875114 3.407079 39 H 2.148740 1.084576 2.157332 3.409274 3.874964 40 H 3.874962 3.409249 2.157550 1.084704 2.148544 41 H 3.394871 3.874583 3.398481 2.147964 1.084254 42 H 8.318197 9.467441 9.581492 8.564681 7.279858 43 H 7.719058 8.969260 9.332995 8.525798 7.202034 31 32 33 34 35 31 C 0.000000 32 H 15.339244 0.000000 33 H 12.866012 4.163560 0.000000 34 H 12.014388 5.210593 3.832221 0.000000 35 H 13.311631 6.171201 7.349482 4.269261 0.000000 36 H 8.630304 6.803740 5.445663 4.512890 5.833075 37 H 6.605588 10.718041 7.252055 7.002993 10.086696 38 H 4.580236 12.510754 9.262044 8.899340 11.474036 39 H 2.671860 14.645397 11.604020 11.075814 13.178839 40 H 2.675421 13.319923 11.384395 10.301693 11.071735 41 H 4.599107 10.901356 8.955486 7.882894 8.948238 42 H 10.903754 4.580985 3.836623 4.518735 6.146827 43 H 10.707096 5.131447 2.772038 4.502365 7.251715 36 37 38 39 40 36 H 0.000000 37 H 5.546792 0.000000 38 H 6.613967 2.224903 0.000000 39 H 8.328789 4.671399 2.454065 0.000000 40 H 6.540256 6.330563 4.959765 4.303478 0.000000 41 H 4.108859 4.795023 4.300105 4.959153 2.481941 42 H 2.686870 7.098039 8.486539 10.398357 8.904274 43 H 3.322198 6.068058 7.674949 9.788828 9.060251 41 42 43 41 H 0.000000 42 H 6.543470 0.000000 43 H 6.692499 1.783040 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156378 0.0582922 0.0551599 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2126078868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.001463 -0.001374 0.001361 Rot= 1.000000 0.000051 -0.000005 -0.000059 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37488675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1706 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2844 1259. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53366953 A.U. after 9 cycles NFock= 9 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 -0.000032467 -0.000064168 0.000002223 2 9 0.000036921 0.000019874 0.000056286 3 9 -0.000034138 0.000045891 -0.000070569 4 8 -0.000136950 -0.000188527 0.000016949 5 1 0.000117640 0.000011564 -0.000072906 6 7 -0.000075769 -0.000161018 0.000017140 7 7 -0.000102793 0.000177486 0.000013645 8 7 0.000036702 0.000001349 -0.000087181 9 7 -0.000013522 0.000007551 -0.000114842 10 7 0.000003266 -0.000064451 0.000051587 11 6 0.000067566 -0.000054403 0.000263557 12 6 0.000034841 -0.000023173 -0.000178781 13 6 0.000022653 0.000006577 -0.000027416 14 6 0.000121212 0.000239604 -0.000080444 15 6 -0.000059011 -0.000168279 0.000007701 16 6 0.000018235 0.000033330 0.000018427 17 6 -0.000027833 -0.000148429 -0.000080674 18 6 0.000015793 0.000164003 0.000015085 19 6 0.000021448 -0.000087131 0.000013792 20 6 -0.000025442 0.000191126 0.000022625 21 6 -0.000019874 0.000023735 0.000050022 22 6 0.000008407 0.000078641 0.000060222 23 6 0.000029409 0.000023467 0.000070039 24 6 -0.000009788 -0.000094021 0.000001287 25 6 0.000003088 -0.000022518 0.000010995 26 6 -0.000007624 -0.000040459 0.000036872 27 6 0.000012559 -0.000058882 -0.000015459 28 6 -0.000004181 -0.000062077 0.000071172 29 6 0.000008701 0.000044942 -0.000041175 30 6 -0.000013576 0.000077867 0.000049119 31 6 0.000004290 0.000127471 -0.000131520 32 1 -0.000016460 -0.000012734 0.000045067 33 1 0.000011935 0.000022662 -0.000020622 34 1 -0.000001279 -0.000006243 0.000002230 35 1 -0.000003445 -0.000007630 0.000017233 36 1 0.000018702 -0.000035098 0.000013856 37 1 0.000005811 0.000020195 -0.000006652 38 1 -0.000008307 0.000025456 0.000009587 39 1 0.000006015 0.000000636 -0.000020522 40 1 0.000004792 -0.000010353 -0.000008902 41 1 -0.000006606 -0.000007581 0.000023419 42 1 0.000003285 -0.000045978 0.000021287 43 1 -0.000014207 0.000019726 -0.000023759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263557 RMS 0.000069643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202494 RMS 0.000049475 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= -7.83D-06 DEPred=-9.06D-06 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 1.7154D-01 4.6580D-02 Trust test= 8.64D-01 RLast= 1.55D-02 DXMaxT set to 1.02D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00900 0.00960 0.01136 0.01178 Eigenvalues --- 0.01318 0.01467 0.01551 0.01669 0.01692 Eigenvalues --- 0.01713 0.01784 0.01824 0.01982 0.02031 Eigenvalues --- 0.02065 0.02067 0.02083 0.02129 0.02137 Eigenvalues --- 0.02153 0.02172 0.02172 0.02191 0.02203 Eigenvalues --- 0.02206 0.02211 0.02252 0.02272 0.02315 Eigenvalues --- 0.02330 0.02454 0.02479 0.02509 0.02705 Eigenvalues --- 0.03215 0.04361 0.05488 0.06652 0.07211 Eigenvalues --- 0.07900 0.08236 0.09455 0.12674 0.13436 Eigenvalues --- 0.15645 0.15971 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16014 0.16044 Eigenvalues --- 0.16386 0.17281 0.19491 0.22027 0.22192 Eigenvalues --- 0.22956 0.23137 0.23473 0.23626 0.23709 Eigenvalues --- 0.23740 0.23949 0.24675 0.24909 0.24957 Eigenvalues --- 0.24991 0.24999 0.25175 0.25404 0.25845 Eigenvalues --- 0.26573 0.27545 0.28047 0.32532 0.33607 Eigenvalues --- 0.34172 0.34387 0.34930 0.35106 0.35170 Eigenvalues --- 0.35324 0.35363 0.35425 0.35451 0.35521 Eigenvalues --- 0.35602 0.35788 0.35819 0.35875 0.36907 Eigenvalues --- 0.39575 0.41001 0.41595 0.42292 0.42411 Eigenvalues --- 0.43440 0.43912 0.44315 0.45373 0.45438 Eigenvalues --- 0.46501 0.46593 0.46647 0.47268 0.48045 Eigenvalues --- 0.48736 0.49624 0.51484 0.51602 0.52109 Eigenvalues --- 0.53403 0.53990 0.54279 0.55905 0.56768 Eigenvalues --- 0.59730 0.64959 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.25014161D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98424 0.03778 0.00610 -0.02812 Iteration 1 RMS(Cart)= 0.00096742 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35532 0.00007 0.00000 0.00028 0.00028 3.35561 R2 3.20158 0.00003 0.00000 0.00019 0.00019 3.20177 R3 2.53926 -0.00007 0.00000 -0.00019 -0.00019 2.53907 R4 2.57886 -0.00004 0.00005 -0.00013 -0.00008 2.57879 R5 1.82699 -0.00012 0.00005 -0.00008 -0.00003 1.82695 R6 2.66421 0.00018 -0.00001 0.00046 0.00044 2.66465 R7 2.56906 0.00005 -0.00001 0.00006 0.00005 2.56910 R8 2.49283 -0.00019 0.00000 -0.00023 -0.00023 2.49261 R9 2.55524 -0.00010 0.00001 -0.00003 -0.00003 2.55522 R10 2.49561 -0.00004 0.00000 -0.00007 -0.00006 2.49555 R11 2.54842 0.00009 0.00000 0.00015 0.00015 2.54857 R12 2.72251 -0.00005 -0.00000 -0.00015 -0.00015 2.72236 R13 2.53112 -0.00005 0.00002 -0.00014 -0.00012 2.53100 R14 2.53828 0.00007 -0.00003 0.00008 0.00006 2.53834 R15 2.19682 0.00002 -0.00000 0.00001 0.00000 2.19683 R16 2.04388 -0.00005 0.00001 -0.00008 -0.00006 2.04382 R17 2.04153 -0.00003 0.00001 -0.00004 -0.00003 2.04150 R18 2.92637 -0.00004 -0.00001 -0.00016 -0.00016 2.92621 R19 2.05649 -0.00004 0.00002 -0.00007 -0.00006 2.05643 R20 2.06603 -0.00003 0.00002 -0.00005 -0.00004 2.06599 R21 2.96630 0.00005 -0.00012 0.00011 -0.00002 2.96628 R22 2.78953 0.00010 0.00004 0.00021 0.00026 2.78979 R23 2.64295 -0.00002 0.00001 -0.00003 -0.00002 2.64293 R24 2.63744 0.00020 -0.00006 0.00039 0.00033 2.63778 R25 2.62270 -0.00001 0.00000 0.00000 0.00001 2.62271 R26 2.04729 0.00001 0.00001 0.00004 0.00005 2.04734 R27 2.64268 0.00010 -0.00003 0.00022 0.00020 2.64288 R28 2.59937 -0.00005 0.00003 -0.00020 -0.00017 2.59920 R29 2.05770 -0.00001 0.00001 -0.00002 -0.00001 2.05769 R30 2.57955 -0.00006 0.00001 -0.00015 -0.00014 2.57941 R31 2.61835 0.00005 -0.00000 0.00003 0.00003 2.61838 R32 2.05022 -0.00003 0.00001 -0.00008 -0.00006 2.05016 R33 2.64189 -0.00005 0.00002 -0.00014 -0.00013 2.64176 R34 2.04347 -0.00002 0.00001 -0.00004 -0.00003 2.04344 R35 2.78131 0.00004 -0.00001 0.00007 0.00006 2.78138 R36 2.64872 0.00002 -0.00001 0.00004 0.00003 2.64875 R37 2.64949 0.00006 -0.00001 0.00014 0.00013 2.64962 R38 2.61912 -0.00004 0.00001 -0.00011 -0.00010 2.61901 R39 2.05030 -0.00003 0.00001 -0.00004 -0.00002 2.05028 R40 2.64874 0.00004 -0.00001 0.00009 0.00008 2.64882 R41 2.04955 -0.00002 0.00001 -0.00002 -0.00001 2.04954 R42 2.64931 0.00002 -0.00001 0.00005 0.00004 2.64935 R43 2.70270 -0.00005 0.00001 -0.00011 -0.00010 2.70260 R44 2.61835 -0.00006 0.00001 -0.00013 -0.00012 2.61823 R45 2.04979 -0.00001 0.00001 -0.00000 0.00001 2.04980 R46 2.04894 -0.00002 0.00001 -0.00005 -0.00004 2.04891 A1 1.55390 0.00001 0.00001 -0.00008 -0.00006 1.55383 A2 1.89902 0.00003 -0.00005 0.00000 -0.00004 1.89897 A3 1.78727 -0.00013 0.00003 -0.00021 -0.00018 1.78709 A4 1.78484 -0.00019 0.00004 -0.00035 -0.00031 1.78453 A5 1.91491 0.00009 -0.00003 0.00016 0.00013 1.91504 A6 2.10990 -0.00010 0.00002 -0.00028 -0.00026 2.10964 A7 2.25780 0.00001 0.00001 0.00011 0.00012 2.25792 A8 1.95990 0.00003 0.00003 -0.00000 0.00002 1.95992 A9 2.01175 0.00020 -0.00004 0.00038 0.00034 2.01208 A10 2.15068 -0.00009 0.00002 -0.00015 -0.00013 2.15055 A11 2.12073 -0.00011 0.00002 -0.00022 -0.00020 2.12053 A12 1.92598 0.00003 -0.00000 0.00003 0.00003 1.92601 A13 2.21526 -0.00002 -0.00001 -0.00005 -0.00006 2.21520 A14 2.14194 -0.00001 0.00001 0.00002 0.00003 2.14197 A15 1.96403 -0.00006 0.00001 -0.00023 -0.00022 1.96382 A16 1.87631 0.00003 -0.00003 0.00029 0.00026 1.87657 A17 1.90955 0.00001 0.00002 -0.00006 -0.00004 1.90951 A18 1.91859 0.00002 -0.00003 0.00018 0.00015 1.91874 A19 1.88173 0.00001 0.00000 -0.00011 -0.00011 1.88162 A20 1.91352 -0.00002 0.00003 -0.00007 -0.00004 1.91348 A21 1.83728 -0.00006 0.00006 -0.00045 -0.00039 1.83689 A22 1.94763 -0.00005 0.00002 -0.00042 -0.00040 1.94723 A23 1.95687 0.00004 0.00010 -0.00016 -0.00006 1.95681 A24 1.92927 0.00008 -0.00005 0.00055 0.00050 1.92977 A25 1.94629 0.00000 -0.00003 0.00038 0.00035 1.94663 A26 1.84861 -0.00002 -0.00010 0.00012 0.00002 1.84863 A27 2.09228 -0.00012 0.00011 -0.00036 -0.00025 2.09203 A28 2.12081 0.00016 -0.00011 0.00044 0.00033 2.12114 A29 2.06849 -0.00004 0.00000 -0.00008 -0.00008 2.06842 A30 2.08196 0.00004 -0.00004 0.00017 0.00013 2.08209 A31 2.13212 -0.00002 0.00005 -0.00006 -0.00001 2.13211 A32 2.06697 -0.00002 -0.00002 -0.00012 -0.00014 2.06683 A33 2.06796 -0.00001 0.00000 -0.00002 -0.00001 2.06795 A34 2.09017 0.00003 -0.00002 0.00009 0.00006 2.09024 A35 2.12326 -0.00002 0.00002 -0.00008 -0.00006 2.12320 A36 2.05188 -0.00002 0.00005 -0.00019 -0.00014 2.05174 A37 2.07636 0.00001 -0.00003 0.00010 0.00008 2.07643 A38 2.15266 0.00001 -0.00002 0.00008 0.00005 2.15271 A39 2.12620 0.00006 -0.00010 0.00043 0.00033 2.12653 A40 2.06582 0.00012 -0.00011 0.00042 0.00031 2.06613 A41 2.10687 -0.00008 0.00004 -0.00019 -0.00014 2.10673 A42 2.10961 -0.00003 0.00007 -0.00026 -0.00018 2.10943 A43 2.23219 0.00011 0.00006 0.00015 0.00020 2.23239 A44 2.04302 -0.00004 -0.00006 0.00002 -0.00004 2.04298 A45 2.00792 -0.00007 0.00000 -0.00016 -0.00016 2.00776 A46 1.96478 -0.00003 -0.00003 0.00000 -0.00002 1.96476 A47 2.19008 0.00008 0.00005 0.00011 0.00015 2.19023 A48 2.12716 -0.00005 -0.00001 -0.00012 -0.00014 2.12703 A49 1.94613 -0.00001 -0.00001 -0.00001 -0.00001 1.94611 A50 2.10043 0.00001 0.00002 0.00006 0.00008 2.10050 A51 2.23658 -0.00000 -0.00002 -0.00005 -0.00007 2.23651 A52 2.00000 0.00000 -0.00000 0.00008 0.00008 2.00008 A53 2.09322 0.00001 0.00000 -0.00003 -0.00003 2.09319 A54 2.18989 -0.00001 0.00000 -0.00005 -0.00004 2.18985 A55 2.12437 -0.00002 0.00002 -0.00005 -0.00003 2.12434 A56 2.08103 0.00001 -0.00001 0.00005 0.00004 2.08107 A57 2.07778 0.00000 -0.00001 0.00000 -0.00001 2.07777 A58 2.10677 -0.00001 0.00000 0.00000 0.00001 2.10678 A59 2.10604 0.00001 -0.00001 0.00003 0.00002 2.10606 A60 2.07034 -0.00000 0.00001 -0.00003 -0.00003 2.07032 A61 2.09066 -0.00001 0.00001 -0.00001 -0.00000 2.09066 A62 2.10080 -0.00001 0.00001 -0.00004 -0.00003 2.10077 A63 2.09172 0.00002 -0.00002 0.00006 0.00004 2.09175 A64 2.09367 0.00002 -0.00002 0.00003 0.00001 2.09367 A65 2.09325 0.00002 0.00002 -0.00001 0.00001 2.09326 A66 2.09627 -0.00005 0.00001 -0.00002 -0.00002 2.09625 A67 2.09082 -0.00002 0.00002 -0.00002 -0.00000 2.09081 A68 2.09146 0.00002 -0.00002 0.00004 0.00002 2.09148 A69 2.10091 0.00000 0.00001 -0.00002 -0.00002 2.10089 A70 2.10666 0.00001 0.00000 0.00000 0.00000 2.10666 A71 2.07595 0.00001 -0.00001 0.00002 0.00000 2.07595 A72 2.10057 -0.00001 0.00001 -0.00002 -0.00000 2.10057 A73 3.14253 -0.00017 -0.00043 -0.00159 -0.00202 3.14050 A74 3.14117 0.00001 -0.00001 0.00064 0.00063 3.14180 D1 -0.00459 -0.00002 -0.00015 -0.00071 -0.00086 -0.00546 D2 3.08583 -0.00002 -0.00007 -0.00094 -0.00101 3.08482 D3 -0.00215 0.00002 0.00017 0.00068 0.00086 -0.00129 D4 3.12933 0.00001 0.00005 0.00021 0.00026 3.12960 D5 -2.90204 0.00003 0.00026 0.00213 0.00239 -2.89965 D6 -0.80863 0.00007 0.00025 0.00229 0.00254 -0.80609 D7 1.26196 0.00004 0.00020 0.00206 0.00226 1.26421 D8 0.00346 -0.00005 -0.00002 -0.00135 -0.00137 0.00208 D9 3.13715 0.00001 -0.00000 0.00016 0.00016 3.13731 D10 -0.00534 0.00003 0.00001 0.00065 0.00066 -0.00468 D11 3.13573 0.00002 -0.00003 0.00050 0.00047 3.13620 D12 -0.00323 -0.00003 -0.00003 -0.00094 -0.00097 -0.00420 D13 -3.11161 -0.00003 -0.00002 -0.00062 -0.00064 -3.11225 D14 -0.00017 0.00005 0.00003 0.00144 0.00147 0.00130 D15 -3.13401 -0.00000 0.00001 -0.00004 -0.00003 -3.13404 D16 0.00571 0.00001 0.00001 0.00018 0.00019 0.00590 D17 -3.13538 0.00001 0.00004 0.00032 0.00036 -3.13502 D18 3.11044 -0.00001 0.00001 -0.00019 -0.00018 3.11025 D19 -0.03066 -0.00000 0.00004 -0.00005 -0.00001 -0.03067 D20 1.78749 0.00001 -0.00006 0.00015 0.00009 1.78758 D21 -0.32751 -0.00000 -0.00000 -0.00013 -0.00014 -0.32765 D22 -2.40436 -0.00001 -0.00003 -0.00018 -0.00021 -2.40457 D23 -1.31366 0.00001 -0.00005 0.00054 0.00049 -1.31317 D24 2.85452 0.00000 0.00000 0.00027 0.00027 2.85479 D25 0.77768 -0.00000 -0.00003 0.00022 0.00019 0.77787 D26 0.01032 0.00002 0.00009 0.00053 0.00062 0.01094 D27 -3.08220 0.00001 0.00001 0.00074 0.00075 -3.08145 D28 -0.01226 -0.00000 0.00005 0.00000 0.00005 -0.01221 D29 3.14116 -0.00001 -0.00003 -0.00018 -0.00020 3.14096 D30 1.13593 -0.00003 -0.00012 0.00024 0.00012 1.13605 D31 -0.96959 0.00002 -0.00016 0.00072 0.00056 -0.96903 D32 -3.02119 -0.00001 0.00002 -0.00002 -0.00000 -3.02119 D33 -3.05658 -0.00001 -0.00018 0.00058 0.00040 -3.05618 D34 1.12108 0.00003 -0.00021 0.00106 0.00085 1.12192 D35 -0.93052 0.00000 -0.00003 0.00032 0.00028 -0.93024 D36 -0.97145 -0.00001 -0.00016 0.00053 0.00037 -0.97108 D37 -3.07697 0.00003 -0.00019 0.00100 0.00081 -3.07616 D38 1.15462 0.00000 -0.00001 0.00026 0.00025 1.15487 D39 -0.05284 0.00002 0.00033 -0.00105 -0.00073 -0.05357 D40 -3.13279 0.00002 0.00034 -0.00112 -0.00078 -3.13358 D41 1.98551 -0.00003 0.00038 -0.00152 -0.00114 1.98437 D42 -1.09444 -0.00003 0.00039 -0.00159 -0.00120 -1.09564 D43 -2.18694 0.00001 0.00025 -0.00069 -0.00044 -2.18737 D44 1.01630 0.00001 0.00027 -0.00076 -0.00049 1.01581 D45 0.11056 0.00000 0.00003 -0.00013 -0.00010 0.11046 D46 -3.01898 -0.00000 0.00012 -0.00047 -0.00035 -3.01933 D47 -1.94476 0.00005 -0.00009 0.00029 0.00020 -1.94455 D48 1.20889 0.00004 -0.00000 -0.00004 -0.00005 1.20884 D49 2.23875 -0.00004 0.00005 -0.00066 -0.00061 2.23814 D50 -0.89079 -0.00005 0.00014 -0.00100 -0.00086 -0.89165 D51 -3.10531 -0.00001 0.00005 -0.00017 -0.00012 -3.10543 D52 -0.03495 -0.00000 -0.00008 -0.00038 -0.00046 -0.03541 D53 -0.02352 0.00000 0.00003 -0.00008 -0.00005 -0.02357 D54 3.04684 0.00001 -0.00010 -0.00030 -0.00039 3.04644 D55 0.06066 0.00002 -0.00019 0.00075 0.00057 0.06123 D56 -3.12583 0.00000 -0.00001 0.00004 0.00002 -3.12581 D57 -3.02010 0.00002 -0.00018 0.00070 0.00052 -3.01958 D58 0.07659 0.00000 -0.00001 -0.00002 -0.00003 0.07656 D59 -3.13995 0.00001 0.00001 0.00015 0.00016 -3.13980 D60 -0.06279 -0.00000 -0.00000 -0.00000 -0.00001 -0.06279 D61 0.07020 0.00000 0.00013 0.00035 0.00049 0.07069 D62 -3.13582 -0.00001 0.00012 0.00020 0.00032 -3.13549 D63 -3.11179 -0.00001 -0.00006 0.00002 -0.00004 -3.11183 D64 0.10004 -0.00000 -0.00002 0.00015 0.00013 0.10017 D65 0.09503 0.00001 -0.00004 0.00017 0.00013 0.09516 D66 -2.97632 0.00001 -0.00001 0.00031 0.00030 -2.97602 D67 -0.04133 -0.00001 0.00007 -0.00028 -0.00021 -0.04154 D68 3.02670 -0.00001 0.00004 -0.00042 -0.00039 3.02631 D69 3.05164 -0.00001 0.00013 -0.00051 -0.00039 3.05125 D70 -0.04400 0.00000 -0.00005 0.00021 0.00016 -0.04384 D71 0.07774 0.00001 0.00002 0.00021 0.00022 0.07796 D72 -3.11950 0.00001 0.00010 -0.00003 0.00007 -3.11944 D73 -3.07570 0.00002 -0.00007 0.00054 0.00047 -3.07523 D74 0.01024 0.00002 0.00002 0.00030 0.00032 0.01056 D75 0.00864 -0.00002 -0.00017 -0.00055 -0.00072 0.00792 D76 3.13765 -0.00001 -0.00009 -0.00036 -0.00045 3.13720 D77 -3.12186 -0.00000 -0.00003 -0.00004 -0.00007 -3.12193 D78 0.00715 0.00000 0.00004 0.00015 0.00020 0.00735 D79 -3.05288 -0.00001 0.00000 -0.00060 -0.00060 -3.05348 D80 0.08792 -0.00001 -0.00001 -0.00054 -0.00055 0.08737 D81 0.10192 -0.00001 -0.00008 -0.00080 -0.00088 0.10104 D82 -3.04047 -0.00001 -0.00009 -0.00074 -0.00083 -3.04130 D83 -3.13856 0.00000 -0.00000 0.00003 0.00003 -3.13853 D84 0.01108 -0.00000 0.00000 -0.00004 -0.00003 0.01105 D85 0.00383 -0.00000 0.00001 -0.00003 -0.00002 0.00380 D86 -3.12972 -0.00000 0.00001 -0.00009 -0.00008 -3.12980 D87 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D88 -0.00176 0.00000 -0.00000 -0.00002 -0.00002 -0.00178 D89 -0.00350 0.00000 -0.00001 0.00005 0.00005 -0.00345 D90 3.13906 0.00000 -0.00001 0.00004 0.00003 3.13909 D91 -0.00143 -0.00000 -0.00000 0.00001 0.00001 -0.00143 D92 -3.14019 -0.00000 0.00000 -0.00003 -0.00002 -3.14022 D93 3.13227 0.00000 -0.00000 0.00007 0.00006 3.13234 D94 -0.00649 0.00000 -0.00000 0.00003 0.00003 -0.00645 D95 -0.00133 -0.00000 -0.00000 -0.00001 -0.00001 -0.00134 D96 -3.14156 -0.00000 -0.00000 -0.00006 -0.00006 3.14157 D97 3.13744 0.00000 -0.00001 0.00003 0.00002 3.13746 D98 -0.00278 -0.00000 -0.00000 -0.00002 -0.00002 -0.00281 D99 0.00165 0.00000 0.00000 0.00003 0.00003 0.00168 D100 -3.14076 -0.00000 0.00000 -0.00001 -0.00000 -3.14076 D101 -3.14131 0.00000 -0.00000 0.00008 0.00008 -3.14124 D102 -0.00053 0.00000 0.00000 0.00004 0.00004 -0.00049 D103 0.00079 -0.00000 0.00000 -0.00005 -0.00005 0.00074 D104 3.14141 -0.00000 0.00000 -0.00004 -0.00003 3.14137 D105 -3.13998 -0.00000 0.00000 -0.00002 -0.00001 -3.14000 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000202 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.005288 0.000006 NO RMS Displacement 0.000967 0.000004 NO Predicted change in Energy=-1.124615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181734 5.343860 7.723034 2 9 0 -0.330206 7.428969 1.445173 3 9 0 2.956480 10.172121 4.813407 4 8 0 2.714157 5.928982 5.036840 5 1 0 1.763967 5.752950 5.008194 6 7 0 5.165936 6.080157 1.619931 7 7 0 4.922752 8.142784 2.521187 8 7 0 4.748722 7.187813 3.462509 9 7 0 1.881107 7.715007 8.752656 10 7 0 -0.097552 9.166979 15.950807 11 6 0 5.170445 7.427570 1.439026 12 6 0 4.893121 5.968057 2.905561 13 6 0 4.415413 7.539218 4.819260 14 6 0 2.915685 7.320978 5.137047 15 6 0 2.016185 8.108930 4.120211 16 6 0 1.203789 7.409610 3.221886 17 6 0 0.446088 8.117091 2.299084 18 6 0 0.416355 9.515305 2.291735 19 6 0 1.255534 10.174166 3.159784 20 6 0 2.057109 9.501657 4.036337 21 6 0 2.564193 7.838654 6.474173 22 6 0 2.201819 7.115115 7.598910 23 6 0 1.743713 5.491864 9.353034 24 6 0 1.633272 6.832283 9.734311 25 6 0 1.264942 7.310862 11.076551 26 6 0 1.100130 6.429229 12.153681 27 6 0 0.749428 6.902320 13.408262 28 6 0 0.558432 8.276827 13.605766 29 6 0 0.724028 9.167536 12.535837 30 6 0 1.074346 8.684153 11.285537 31 6 0 0.196471 8.768489 14.899052 32 1 0 5.367147 7.896570 0.484520 33 1 0 4.790662 5.052528 3.469819 34 1 0 1.192963 6.327210 3.176447 35 1 0 -0.307246 10.024119 1.656779 36 1 0 2.576886 8.915513 6.605401 37 1 0 1.577001 4.610021 9.956240 38 1 0 1.251748 5.362758 12.024113 39 1 0 0.624611 6.215254 14.238115 40 1 0 0.576472 10.230877 12.691147 41 1 0 1.204572 9.364842 10.451710 42 1 0 4.675924 8.586394 4.959868 43 1 0 4.996663 6.920379 5.508053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075950 0.000000 3 F 5.690190 5.447218 0.000000 4 O 2.800265 4.941476 4.255922 0.000000 5 H 2.777092 4.459789 4.581387 0.966783 0.000000 6 N 6.833408 5.661927 5.641291 4.208247 4.812565 7 N 6.512017 5.409335 3.638503 4.013393 4.677011 8 N 5.304872 5.470220 3.734053 2.864023 3.654687 9 N 2.602467 7.640094 4.765661 4.206085 4.228993 10 N 9.354551 14.611237 11.592201 11.726254 11.612994 11 C 7.263814 5.500655 4.880640 4.606884 5.210317 12 C 5.563208 5.616951 5.006457 3.048238 3.776101 13 C 4.270927 5.823874 3.010100 2.352545 3.202594 14 C 3.336916 4.917052 2.869743 1.410074 1.949813 15 C 4.544595 3.622669 2.370956 2.465674 2.530369 16 C 5.048171 2.347387 3.638177 2.787029 2.499844 17 C 6.334233 1.343618 4.104514 4.174597 3.829522 18 C 7.072236 2.372091 3.639020 5.067268 4.832238 19 C 6.709169 3.604243 2.372275 4.865440 4.818949 20 C 5.558286 4.087718 1.364635 3.767854 3.883715 21 C 2.816012 5.816892 2.890865 2.394841 2.672006 22 C 1.775712 6.661692 4.204025 2.869426 2.959564 23 C 1.694304 8.401653 6.632030 4.445488 4.352724 24 C 2.561532 8.539385 6.092675 4.904131 4.849559 25 C 3.994456 9.763293 7.090493 6.363013 6.284988 26 C 4.688126 10.849769 8.445999 7.314695 7.208052 27 C 6.066474 12.023247 9.456966 8.653800 8.538822 28 C 6.770815 12.222462 9.308510 9.142540 9.041102 29 C 6.317315 11.275498 8.101171 8.407367 8.331043 30 C 5.007523 10.019033 6.902532 7.023259 6.962224 31 C 8.195400 13.530653 10.550264 10.567156 10.458470 32 H 8.310190 5.796666 5.452404 5.624355 6.167790 33 H 4.998122 5.997495 5.601758 2.745104 3.466709 34 H 4.755639 2.555626 4.535743 2.435915 2.002778 35 H 8.056010 2.603864 4.542919 6.109324 5.810748 36 H 3.763237 6.106467 2.221350 3.376181 3.635067 37 H 2.427227 9.166361 7.699913 5.218552 5.081772 38 H 4.400513 10.894301 8.833480 7.161093 7.045406 39 H 6.755015 12.885812 10.484252 9.439895 9.311460 40 H 7.151359 11.625175 8.229622 9.036837 8.971608 41 H 4.956694 9.339211 5.959140 6.588233 6.556718 42 H 4.936608 6.225275 2.343602 3.303981 4.063279 43 H 3.913487 6.718720 3.901116 2.532734 3.473193 6 7 8 9 10 6 N 0.000000 7 N 2.264030 0.000000 8 N 2.189992 1.352162 0.000000 9 N 8.021135 6.947360 6.040431 0.000000 10 N 15.575840 14.373835 13.541088 7.605044 0.000000 11 C 1.359511 1.320589 2.080821 8.024434 15.536059 12 C 1.319030 2.208633 1.348647 6.805335 14.328935 13 C 3.595532 2.429573 1.440608 4.682437 12.121378 14 C 4.355844 3.398001 2.486330 3.781301 11.376499 15 C 4.504249 3.317553 2.957665 4.651125 12.064425 16 C 4.475748 3.854764 3.560006 5.580452 12.915389 17 C 5.185298 4.482243 4.552995 6.623408 13.702823 18 C 5.900007 4.716362 5.055425 6.865135 13.673174 19 C 5.867137 4.240613 4.605681 6.141582 12.901766 20 C 5.216367 3.514843 3.595543 5.046460 12.112356 21 C 5.781440 4.613176 3.777020 2.381886 9.932569 22 C 6.753171 5.851739 4.858170 1.339349 8.902328 23 C 8.476944 7.987978 6.826756 2.306879 7.773503 24 C 8.881924 8.035375 7.011985 1.343231 6.862316 25 C 10.303401 9.341624 8.374097 2.437926 5.390726 26 C 11.296572 10.503983 9.456434 3.718887 4.831965 27 C 12.615318 11.725348 10.723519 4.859611 3.508645 28 C 13.027460 11.913570 11.028606 5.061402 2.592664 29 C 12.182753 10.907457 10.121400 4.214396 3.512409 30 C 10.814151 9.587343 8.771536 2.829416 4.834378 31 C 14.431140 13.264268 12.410320 6.459567 1.162511 32 H 2.151511 2.099076 3.123012 8.974826 16.452444 33 H 2.149171 3.235280 2.135710 6.592623 14.021356 34 H 4.274143 4.199643 3.669590 5.787368 13.149677 35 H 6.746253 5.624900 6.071911 7.776398 14.321240 36 H 6.292641 4.772944 4.192801 2.556566 9.723810 37 H 9.194336 8.885633 7.672898 3.343955 7.713938 38 H 11.139235 10.559850 9.426597 4.078186 5.631308 39 H 13.411206 12.628372 11.578767 5.823942 3.488197 40 H 12.683197 11.255149 10.575238 4.852153 3.494506 41 H 10.221639 8.843726 8.133227 2.463015 5.654621 42 H 4.204345 2.490959 2.050222 4.791196 11.996829 43 H 3.981472 3.228174 2.077798 4.567885 11.834245 11 12 13 14 15 11 C 0.000000 12 C 2.087538 0.000000 13 C 3.465331 2.521705 0.000000 14 C 4.332512 3.274168 1.548483 0.000000 15 C 4.195517 3.786221 2.563110 1.569689 0.000000 16 C 4.348939 3.973576 3.589280 2.570270 1.398579 17 C 4.851256 4.976169 4.737167 3.845352 2.404532 18 C 5.261855 5.744665 5.126964 4.376930 2.807253 19 C 5.082452 5.566688 4.436400 3.847902 2.401294 20 C 4.554198 4.669898 3.166343 2.589222 1.395850 21 C 5.684562 4.653819 2.501082 1.476293 2.431974 22 C 6.845037 5.530495 3.578591 2.571527 3.622633 23 C 8.838607 7.191344 5.646658 4.742755 5.857107 24 C 9.037572 7.616123 5.691906 4.797733 5.770144 25 C 10.399446 9.040569 7.009373 6.164638 7.042155 26 C 11.505128 10.006357 8.125079 7.302370 8.258159 27 C 12.770430 11.329155 9.360344 8.560429 9.451374 28 C 13.039228 11.773459 9.624088 8.842482 9.598384 29 C 12.080452 10.970880 8.707658 7.934433 8.579806 30 C 10.738287 9.601261 7.367927 6.561456 7.249816 31 C 14.412175 13.181228 10.996036 10.236511 10.951246 32 H 1.081543 3.131342 4.452355 5.290272 4.948969 33 H 3.147885 1.080314 2.854020 3.382463 4.178795 34 H 4.477699 3.727404 3.814705 2.792722 2.177822 35 H 6.065855 6.712296 6.203187 5.459535 3.890345 36 H 5.969250 5.266997 2.909410 2.193943 2.672289 37 H 9.664075 7.909044 6.559370 5.689111 6.818686 38 H 11.474481 9.837377 8.164292 7.350850 8.402231 39 H 13.636385 12.112310 10.239038 9.449925 10.387226 40 H 12.472904 11.513591 9.162374 8.426378 8.946305 41 H 10.035420 9.060238 6.735496 5.945665 6.505683 42 H 3.739485 3.335122 1.088216 2.175112 2.829701 43 H 4.104195 2.773194 1.093275 2.151417 3.495999 16 17 18 19 20 16 C 0.000000 17 C 1.387877 0.000000 18 C 2.432937 1.398549 0.000000 19 C 2.765737 2.372249 1.375437 0.000000 20 C 2.401697 2.744168 2.394973 1.364968 0.000000 21 C 3.551359 4.689911 4.991709 4.260561 2.994287 22 C 4.499015 5.672275 6.092200 5.473490 4.290507 23 C 6.446723 7.637660 8.234798 7.779371 6.666627 24 C 6.552056 7.638241 8.004463 7.384800 6.306512 25 C 7.855524 8.852370 9.096849 8.418658 7.415641 26 C 8.986037 10.019467 10.356128 9.743659 8.731947 27 C 10.209116 11.179513 11.424351 10.769978 9.813234 28 C 10.439996 11.308368 11.382500 10.639756 9.763207 29 C 9.490530 10.294260 10.254620 9.444903 8.609892 30 C 8.164783 9.026217 9.056061 8.263222 7.361049 31 C 11.799045 12.619264 12.631331 11.870466 11.045274 32 H 5.006381 5.249580 5.513317 5.408312 5.113517 33 H 4.299182 5.444032 6.359152 6.230925 5.252428 34 H 1.083407 2.128675 3.398497 3.847500 3.400481 35 H 3.401242 2.148680 1.088880 2.173435 3.394914 36 H 3.949849 4.870537 4.861621 3.899032 2.685855 37 H 7.302637 8.497678 9.173524 8.789475 7.694404 38 H 9.037207 10.139607 10.614175 10.085931 9.032367 39 H 11.095911 12.090877 12.395551 11.781361 10.813360 40 H 9.900504 10.605662 10.425232 9.555691 8.810777 41 H 7.489546 8.282360 8.199337 7.336879 6.473218 42 H 4.057231 5.019116 5.111334 4.178563 2.923835 43 H 4.455536 5.695378 6.169081 5.486123 4.179703 21 22 23 24 25 21 C 0.000000 22 C 1.385589 0.000000 23 C 3.803741 2.433465 0.000000 24 C 3.536650 2.227819 1.397960 0.000000 25 C 4.811289 3.606944 2.551174 1.471840 0.000000 26 C 6.032145 4.736042 3.022661 2.509989 1.401659 27 C 7.228533 5.991936 4.407138 3.779418 2.422712 28 C 7.421233 6.335031 5.219831 4.269678 2.798066 29 C 6.472705 5.547031 4.967953 3.758813 2.422672 30 C 5.107224 4.162247 3.791217 2.479541 1.402116 31 C 8.800528 7.749009 6.624843 5.699811 4.228217 32 H 6.613308 7.825887 9.877369 10.031608 11.373753 33 H 4.663240 5.292048 6.639965 7.237438 8.682923 34 H 3.878109 4.603994 6.257104 6.592006 7.961432 35 H 6.019029 7.075778 9.164066 8.899435 9.928023 36 H 1.084900 2.090256 4.468225 3.875607 4.928214 37 H 4.850094 3.496126 1.081341 2.234026 2.940582 38 H 6.217267 4.853433 2.719074 2.747410 2.166369 39 H 8.165550 6.883050 5.063566 4.656433 3.406738 40 H 6.951585 6.187132 5.913010 4.627110 3.406963 41 H 4.471982 3.767525 4.061738 2.666889 2.147767 42 H 2.704005 3.905176 6.121591 5.927052 7.118680 43 H 2.773721 3.495820 5.235095 5.401983 6.714641 26 27 28 29 30 26 C 0.000000 27 C 1.385922 0.000000 28 C 2.411556 1.401697 0.000000 29 C 2.790308 2.427544 1.401974 0.000000 30 C 2.416406 2.790423 2.411544 1.385508 0.000000 31 C 3.718306 2.451694 1.430153 2.454046 3.719579 32 H 12.511188 13.759904 13.979822 12.977216 11.649481 33 H 9.535450 10.886963 11.447502 10.754696 9.385370 34 H 8.978294 10.257559 10.628938 9.792116 8.445507 35 H 11.184314 12.204898 12.107052 10.961349 9.819231 36 H 6.256663 7.326082 7.313494 6.218254 4.920857 37 H 2.892347 4.225632 5.272759 5.305924 4.314887 38 H 1.084959 2.130362 3.387345 3.875136 3.407144 39 H 2.148666 1.084572 2.157389 3.409340 3.874976 40 H 3.874998 3.409319 2.157583 1.084706 2.148481 41 H 3.394913 3.874579 3.398432 2.147891 1.084234 42 H 8.318089 9.467251 9.581291 8.564492 7.279768 43 H 7.719364 8.969540 9.333317 8.526129 7.202416 31 32 33 34 35 31 C 0.000000 32 H 15.338672 0.000000 33 H 12.866326 4.163282 0.000000 34 H 12.015503 5.208951 3.828096 0.000000 35 H 13.311203 6.172471 7.347959 4.269327 0.000000 36 H 8.629754 6.803600 5.445671 4.513566 5.834045 37 H 6.605310 10.718213 7.252385 7.004414 10.086818 38 H 4.580162 12.510752 9.262619 8.900271 11.473464 39 H 2.671919 14.645130 11.604487 11.076825 13.178233 40 H 2.675411 13.319208 11.384533 10.302824 11.071630 41 H 4.598995 10.900813 8.955608 7.883958 8.948243 42 H 10.903488 4.580653 3.836876 4.518354 6.148938 43 H 10.707391 5.130895 2.772310 4.500708 7.252377 36 37 38 39 40 36 H 0.000000 37 H 5.546635 0.000000 38 H 6.613661 2.224523 0.000000 39 H 8.328331 4.671003 2.453946 0.000000 40 H 6.539736 6.330466 4.959789 4.303563 0.000000 41 H 4.108435 4.795051 4.300157 4.959145 2.481855 42 H 2.687389 7.097789 8.486482 10.398140 8.904073 43 H 3.322657 6.067801 7.675260 9.789077 9.060592 41 42 43 41 H 0.000000 42 H 6.543440 0.000000 43 H 6.692915 1.782971 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156654 0.0582899 0.0551593 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1708024006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000566 -0.000285 0.000169 Rot= 1.000000 0.000003 -0.000003 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2526. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2375 1510. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2943 854. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367060 A.U. after 8 cycles NFock= 8 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 0.000018640 -0.000002644 0.000021040 2 9 0.000004100 -0.000008586 0.000007104 3 9 -0.000015442 -0.000030284 -0.000037859 4 8 -0.000122410 -0.000091921 0.000080309 5 1 0.000108762 0.000010288 -0.000028351 6 7 0.000084845 -0.000057390 -0.000008706 7 7 0.000089717 0.000041285 0.000026345 8 7 -0.000018693 -0.000002769 -0.000047215 9 7 0.000001822 0.000006838 -0.000053891 10 7 -0.000020089 0.000006590 0.000018685 11 6 -0.000125541 -0.000000806 0.000036895 12 6 -0.000022486 0.000004491 -0.000036062 13 6 -0.000031802 -0.000000521 0.000014342 14 6 0.000024650 0.000097043 -0.000016837 15 6 -0.000008638 -0.000028739 0.000035124 16 6 0.000003184 0.000028080 -0.000014099 17 6 -0.000004694 -0.000047706 -0.000037955 18 6 -0.000008004 0.000050242 -0.000002237 19 6 0.000004191 -0.000014959 0.000019887 20 6 0.000025787 0.000060231 0.000019815 21 6 0.000010636 -0.000040781 -0.000035435 22 6 -0.000015092 0.000015875 0.000010452 23 6 -0.000017496 0.000007538 -0.000019591 24 6 0.000009656 -0.000032553 0.000041959 25 6 -0.000001082 0.000009706 0.000004238 26 6 0.000005055 -0.000029192 -0.000009578 27 6 -0.000006327 -0.000012503 0.000035984 28 6 -0.000013716 -0.000005375 0.000000019 29 6 -0.000006140 0.000032289 0.000000951 30 6 0.000010629 0.000002896 -0.000000693 31 6 0.000042187 -0.000013241 -0.000030536 32 1 -0.000004019 -0.000006486 0.000014858 33 1 0.000005017 0.000022762 -0.000002358 34 1 -0.000012747 0.000014167 -0.000001879 35 1 -0.000005501 -0.000010024 0.000010327 36 1 0.000006761 -0.000001359 0.000000140 37 1 0.000004746 0.000005648 -0.000010347 38 1 -0.000007112 0.000019004 0.000007374 39 1 0.000003051 0.000005027 -0.000012828 40 1 0.000003844 -0.000012635 -0.000005656 41 1 -0.000003104 -0.000002950 0.000009741 42 1 0.000011116 -0.000008989 0.000001348 43 1 -0.000008261 0.000022412 -0.000004824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125541 RMS 0.000032511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108073 RMS 0.000017325 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.07D-06 DEPred=-1.12D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-03 DXNew= 1.7154D-01 2.0706D-02 Trust test= 9.52D-01 RLast= 6.90D-03 DXMaxT set to 1.02D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00737 0.00904 0.01137 0.01179 Eigenvalues --- 0.01270 0.01467 0.01551 0.01664 0.01694 Eigenvalues --- 0.01748 0.01784 0.01823 0.01983 0.02031 Eigenvalues --- 0.02067 0.02067 0.02076 0.02129 0.02137 Eigenvalues --- 0.02165 0.02172 0.02172 0.02197 0.02203 Eigenvalues --- 0.02206 0.02236 0.02274 0.02285 0.02314 Eigenvalues --- 0.02327 0.02455 0.02498 0.02511 0.03171 Eigenvalues --- 0.03615 0.04450 0.05492 0.06881 0.07370 Eigenvalues --- 0.07841 0.08222 0.09474 0.12625 0.13391 Eigenvalues --- 0.15742 0.15975 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16008 0.16029 0.16038 Eigenvalues --- 0.16382 0.17365 0.19910 0.22031 0.22214 Eigenvalues --- 0.22967 0.23256 0.23442 0.23664 0.23682 Eigenvalues --- 0.23738 0.23994 0.24609 0.24899 0.24961 Eigenvalues --- 0.24998 0.25003 0.25187 0.25434 0.25848 Eigenvalues --- 0.26590 0.27739 0.28476 0.31891 0.33907 Eigenvalues --- 0.34329 0.34407 0.34947 0.35112 0.35303 Eigenvalues --- 0.35357 0.35373 0.35441 0.35506 0.35543 Eigenvalues --- 0.35787 0.35808 0.35878 0.35987 0.37003 Eigenvalues --- 0.39559 0.40859 0.41259 0.41596 0.42343 Eigenvalues --- 0.43534 0.43865 0.44370 0.45380 0.45449 Eigenvalues --- 0.46504 0.46593 0.46705 0.47004 0.48128 Eigenvalues --- 0.48722 0.49559 0.51516 0.52037 0.52298 Eigenvalues --- 0.53697 0.53786 0.54142 0.55620 0.56751 Eigenvalues --- 0.59703 0.64100 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-7.18652773D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41563 -0.13197 -0.09581 -0.18347 -0.00438 Iteration 1 RMS(Cart)= 0.00140375 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35561 -0.00000 0.00020 -0.00004 0.00016 3.35577 R2 3.20177 -0.00001 0.00017 -0.00011 0.00007 3.20184 R3 2.53907 -0.00000 -0.00016 0.00005 -0.00012 2.53895 R4 2.57879 -0.00005 0.00009 -0.00014 -0.00005 2.57874 R5 1.82695 -0.00011 0.00016 -0.00031 -0.00015 1.82681 R6 2.66465 0.00008 0.00029 0.00013 0.00043 2.66508 R7 2.56910 0.00002 -0.00002 0.00007 0.00005 2.56915 R8 2.49261 -0.00002 -0.00009 -0.00005 -0.00014 2.49247 R9 2.55522 -0.00003 0.00010 -0.00012 -0.00002 2.55519 R10 2.49555 -0.00001 -0.00003 -0.00001 -0.00004 2.49551 R11 2.54857 0.00001 0.00009 0.00000 0.00009 2.54867 R12 2.72236 0.00002 -0.00014 0.00008 -0.00006 2.72230 R13 2.53100 -0.00001 -0.00006 -0.00001 -0.00007 2.53094 R14 2.53834 0.00005 -0.00008 0.00014 0.00006 2.53840 R15 2.19683 0.00002 -0.00001 0.00003 0.00001 2.19684 R16 2.04382 -0.00002 0.00002 -0.00008 -0.00006 2.04376 R17 2.04150 -0.00002 0.00003 -0.00008 -0.00005 2.04144 R18 2.92621 -0.00001 -0.00011 -0.00003 -0.00015 2.92606 R19 2.05643 -0.00001 0.00001 -0.00004 -0.00003 2.05640 R20 2.06599 -0.00002 0.00003 -0.00009 -0.00006 2.06593 R21 2.96628 0.00001 -0.00030 0.00016 -0.00014 2.96614 R22 2.78979 -0.00004 0.00023 -0.00016 0.00007 2.78986 R23 2.64293 0.00001 0.00003 0.00001 0.00003 2.64297 R24 2.63778 0.00002 0.00012 0.00003 0.00015 2.63793 R25 2.62271 -0.00000 0.00003 -0.00002 0.00001 2.62272 R26 2.04734 -0.00001 0.00007 -0.00007 0.00000 2.04734 R27 2.64288 0.00004 0.00007 0.00009 0.00016 2.64304 R28 2.59920 0.00001 -0.00011 0.00007 -0.00005 2.59915 R29 2.05769 -0.00001 0.00002 -0.00004 -0.00002 2.05767 R30 2.57941 -0.00001 -0.00008 0.00000 -0.00008 2.57934 R31 2.61838 0.00000 -0.00008 0.00008 -0.00000 2.61838 R32 2.05016 -0.00000 -0.00002 0.00000 -0.00002 2.05015 R33 2.64176 -0.00001 -0.00005 -0.00001 -0.00006 2.64170 R34 2.04344 -0.00001 0.00001 -0.00004 -0.00004 2.04340 R35 2.78138 0.00002 0.00001 0.00006 0.00007 2.78144 R36 2.64875 0.00001 -0.00001 0.00005 0.00003 2.64879 R37 2.64962 0.00000 0.00008 -0.00000 0.00008 2.64969 R38 2.61901 0.00001 -0.00008 0.00004 -0.00004 2.61897 R39 2.05028 -0.00002 0.00004 -0.00009 -0.00005 2.05023 R40 2.64882 0.00000 0.00005 -0.00000 0.00004 2.64887 R41 2.04954 -0.00001 0.00003 -0.00006 -0.00003 2.04951 R42 2.64935 0.00001 0.00001 0.00002 0.00004 2.64939 R43 2.70260 -0.00002 -0.00004 -0.00005 -0.00009 2.70251 R44 2.61823 -0.00000 -0.00007 0.00001 -0.00007 2.61816 R45 2.04980 -0.00001 0.00004 -0.00006 -0.00002 2.04978 R46 2.04891 -0.00001 0.00000 -0.00004 -0.00004 2.04887 A1 1.55383 0.00001 -0.00011 0.00008 -0.00004 1.55380 A2 1.89897 0.00002 -0.00023 0.00027 0.00004 1.89902 A3 1.78709 -0.00005 0.00020 -0.00039 -0.00019 1.78690 A4 1.78453 -0.00004 0.00016 -0.00037 -0.00021 1.78432 A5 1.91504 0.00002 -0.00011 0.00017 0.00006 1.91510 A6 2.10964 -0.00002 -0.00006 -0.00012 -0.00018 2.10946 A7 2.25792 0.00000 0.00017 -0.00005 0.00012 2.25804 A8 1.95992 0.00000 -0.00005 0.00009 0.00004 1.95996 A9 2.01208 0.00005 -0.00019 0.00045 0.00026 2.01234 A10 2.15055 -0.00003 0.00011 -0.00022 -0.00012 2.15044 A11 2.12053 -0.00003 0.00009 -0.00024 -0.00015 2.12038 A12 1.92601 0.00002 -0.00006 0.00013 0.00007 1.92608 A13 2.21520 -0.00000 -0.00002 0.00001 -0.00001 2.21519 A14 2.14197 -0.00002 0.00008 -0.00014 -0.00006 2.14191 A15 1.96382 0.00001 -0.00012 0.00008 -0.00005 1.96377 A16 1.87657 -0.00001 0.00014 -0.00009 0.00004 1.87661 A17 1.90951 0.00000 0.00001 0.00008 0.00009 1.90960 A18 1.91874 0.00000 0.00004 0.00004 0.00008 1.91882 A19 1.88162 -0.00000 -0.00011 0.00005 -0.00006 1.88156 A20 1.91348 -0.00001 0.00006 -0.00017 -0.00011 1.91337 A21 1.83689 0.00001 -0.00012 0.00008 -0.00004 1.83686 A22 1.94723 0.00003 -0.00008 0.00024 0.00016 1.94739 A23 1.95681 -0.00003 -0.00028 0.00002 -0.00026 1.95656 A24 1.92977 -0.00001 0.00035 -0.00006 0.00028 1.93005 A25 1.94663 0.00001 0.00032 -0.00018 0.00013 1.94677 A26 1.84863 -0.00000 -0.00016 -0.00010 -0.00027 1.84836 A27 2.09203 0.00004 0.00009 0.00011 0.00020 2.09224 A28 2.12114 -0.00002 -0.00003 -0.00005 -0.00007 2.12107 A29 2.06842 -0.00002 -0.00008 -0.00006 -0.00013 2.06829 A30 2.08209 0.00003 -0.00001 0.00012 0.00012 2.08221 A31 2.13211 -0.00000 0.00015 -0.00005 0.00010 2.13221 A32 2.06683 -0.00002 -0.00019 -0.00003 -0.00023 2.06660 A33 2.06795 -0.00001 0.00002 -0.00005 -0.00003 2.06792 A34 2.09024 0.00002 -0.00003 0.00012 0.00009 2.09033 A35 2.12320 -0.00002 0.00003 -0.00011 -0.00009 2.12312 A36 2.05174 -0.00001 -0.00001 -0.00003 -0.00005 2.05170 A37 2.07643 -0.00000 0.00002 -0.00004 -0.00002 2.07641 A38 2.15271 0.00001 -0.00001 0.00007 0.00006 2.15277 A39 2.12653 0.00001 0.00003 0.00006 0.00008 2.12661 A40 2.06613 -0.00001 -0.00003 -0.00000 -0.00003 2.06609 A41 2.10673 0.00001 -0.00003 0.00005 0.00001 2.10674 A42 2.10943 0.00000 0.00006 -0.00005 0.00001 2.10944 A43 2.23239 -0.00000 -0.00018 0.00029 0.00011 2.23250 A44 2.04298 -0.00000 0.00007 -0.00015 -0.00008 2.04290 A45 2.00776 0.00000 0.00011 -0.00014 -0.00003 2.00773 A46 1.96476 -0.00000 0.00007 -0.00010 -0.00002 1.96473 A47 2.19023 -0.00001 -0.00007 0.00013 0.00006 2.19029 A48 2.12703 0.00001 -0.00001 -0.00003 -0.00004 2.12699 A49 1.94611 0.00001 -0.00000 0.00004 0.00003 1.94615 A50 2.10050 -0.00001 0.00011 -0.00009 0.00002 2.10052 A51 2.23651 0.00000 -0.00011 0.00006 -0.00005 2.23646 A52 2.00008 -0.00002 0.00009 -0.00011 -0.00002 2.00006 A53 2.09319 0.00001 -0.00006 0.00009 0.00003 2.09322 A54 2.18985 0.00000 -0.00003 0.00002 -0.00001 2.18984 A55 2.12434 -0.00000 0.00003 -0.00003 -0.00000 2.12434 A56 2.08107 0.00000 -0.00000 0.00002 0.00002 2.08108 A57 2.07777 0.00000 -0.00003 0.00002 -0.00001 2.07776 A58 2.10678 -0.00000 0.00002 -0.00001 0.00001 2.10679 A59 2.10606 0.00001 -0.00002 0.00006 0.00004 2.10610 A60 2.07032 -0.00001 -0.00000 -0.00005 -0.00005 2.07027 A61 2.09066 -0.00001 0.00004 -0.00006 -0.00002 2.09064 A62 2.10077 0.00000 -0.00000 -0.00002 -0.00002 2.10075 A63 2.09175 0.00001 -0.00004 0.00008 0.00004 2.09179 A64 2.09367 0.00001 -0.00008 0.00010 0.00002 2.09369 A65 2.09326 -0.00001 0.00002 -0.00005 -0.00003 2.09324 A66 2.09625 -0.00000 0.00005 -0.00005 0.00000 2.09625 A67 2.09081 -0.00001 0.00006 -0.00007 -0.00001 2.09080 A68 2.09148 0.00001 -0.00006 0.00008 0.00003 2.09151 A69 2.10089 -0.00000 -0.00000 -0.00001 -0.00002 2.10088 A70 2.10666 0.00000 -0.00001 0.00002 0.00001 2.10667 A71 2.07595 0.00000 -0.00004 0.00005 0.00000 2.07596 A72 2.10057 -0.00001 0.00006 -0.00007 -0.00001 2.10055 A73 3.14050 0.00000 0.00014 -0.00002 0.00013 3.14063 A74 3.14180 -0.00003 0.00020 -0.00152 -0.00132 3.14048 D1 -0.00546 0.00001 0.00007 0.00010 0.00017 -0.00529 D2 3.08482 0.00001 -0.00013 0.00024 0.00010 3.08492 D3 -0.00129 -0.00001 -0.00002 -0.00022 -0.00023 -0.00153 D4 3.12960 -0.00000 -0.00004 0.00007 0.00003 3.12962 D5 -2.89965 0.00002 0.00170 0.00099 0.00269 -2.89696 D6 -0.80609 0.00002 0.00200 0.00109 0.00309 -0.80300 D7 1.26421 0.00002 0.00155 0.00114 0.00269 1.26690 D8 0.00208 0.00005 -0.00029 0.00172 0.00143 0.00351 D9 3.13731 -0.00000 -0.00004 0.00002 -0.00002 3.13729 D10 -0.00468 -0.00003 0.00016 -0.00091 -0.00075 -0.00543 D11 3.13620 -0.00001 -0.00002 -0.00031 -0.00033 3.13587 D12 -0.00420 0.00003 -0.00017 0.00107 0.00089 -0.00331 D13 -3.11225 0.00002 -0.00009 0.00079 0.00070 -3.11155 D14 0.00130 -0.00005 0.00029 -0.00175 -0.00146 -0.00016 D15 -3.13404 -0.00000 0.00004 -0.00008 -0.00004 -3.13409 D16 0.00590 -0.00000 0.00001 -0.00008 -0.00008 0.00582 D17 -3.13502 -0.00001 0.00018 -0.00065 -0.00048 -3.13550 D18 3.11025 0.00001 -0.00010 0.00022 0.00013 3.11038 D19 -0.03067 -0.00001 0.00008 -0.00035 -0.00028 -0.03094 D20 1.78758 0.00000 0.00007 0.00003 0.00010 1.78768 D21 -0.32765 -0.00000 0.00001 -0.00001 -0.00000 -0.32765 D22 -2.40457 0.00001 -0.00015 0.00020 0.00005 -2.40451 D23 -1.31317 -0.00000 0.00018 -0.00031 -0.00013 -1.31330 D24 2.85479 -0.00001 0.00012 -0.00035 -0.00023 2.85456 D25 0.77787 0.00000 -0.00004 -0.00014 -0.00017 0.77769 D26 0.01094 -0.00001 -0.00010 0.00005 -0.00005 0.01089 D27 -3.08145 -0.00000 0.00010 -0.00008 0.00001 -3.08144 D28 -0.01221 -0.00000 0.00008 -0.00022 -0.00014 -0.01235 D29 3.14096 -0.00000 0.00004 -0.00010 -0.00007 3.14089 D30 1.13605 0.00002 0.00016 0.00045 0.00061 1.13666 D31 -0.96903 -0.00001 0.00014 0.00015 0.00029 -0.96875 D32 -3.02119 -0.00000 -0.00007 0.00042 0.00035 -3.02084 D33 -3.05618 0.00002 0.00028 0.00041 0.00069 -3.05549 D34 1.12192 -0.00001 0.00026 0.00011 0.00037 1.12229 D35 -0.93024 -0.00000 0.00005 0.00039 0.00043 -0.92980 D36 -0.97108 0.00001 0.00031 0.00026 0.00057 -0.97051 D37 -3.07616 -0.00002 0.00029 -0.00004 0.00025 -3.07591 D38 1.15487 -0.00001 0.00007 0.00024 0.00031 1.15518 D39 -0.05357 -0.00001 -0.00049 0.00025 -0.00023 -0.05380 D40 -3.13358 -0.00001 -0.00031 0.00015 -0.00016 -3.13374 D41 1.98437 0.00001 -0.00046 0.00046 0.00000 1.98437 D42 -1.09564 0.00001 -0.00029 0.00036 0.00007 -1.09557 D43 -2.18737 0.00001 0.00001 0.00015 0.00016 -2.18721 D44 1.01581 0.00001 0.00018 0.00004 0.00023 1.01603 D45 0.11046 -0.00001 -0.00066 0.00000 -0.00066 0.10980 D46 -3.01933 -0.00001 -0.00053 -0.00000 -0.00053 -3.01986 D47 -1.94455 -0.00001 -0.00054 0.00000 -0.00054 -1.94509 D48 1.20884 -0.00000 -0.00041 -0.00000 -0.00041 1.20843 D49 2.23814 0.00000 -0.00104 0.00024 -0.00079 2.23735 D50 -0.89165 0.00001 -0.00090 0.00024 -0.00066 -0.89232 D51 -3.10543 -0.00000 0.00010 -0.00030 -0.00020 -3.10563 D52 -0.03541 0.00000 -0.00070 0.00034 -0.00037 -0.03578 D53 -0.02357 -0.00001 -0.00007 -0.00020 -0.00027 -0.02384 D54 3.04644 -0.00000 -0.00087 0.00044 -0.00043 3.04601 D55 0.06123 0.00002 -0.00008 0.00071 0.00062 0.06185 D56 -3.12581 0.00001 -0.00027 0.00069 0.00042 -3.12539 D57 -3.01958 0.00002 0.00008 0.00060 0.00068 -3.01890 D58 0.07656 0.00001 -0.00010 0.00058 0.00048 0.07704 D59 -3.13980 0.00000 -0.00004 0.00028 0.00024 -3.13955 D60 -0.06279 -0.00000 0.00020 -0.00039 -0.00019 -0.06299 D61 0.07069 -0.00000 0.00072 -0.00033 0.00039 0.07108 D62 -3.13549 -0.00001 0.00096 -0.00100 -0.00005 -3.13554 D63 -3.11183 -0.00000 0.00010 -0.00009 0.00000 -3.11183 D64 0.10017 0.00000 0.00014 0.00000 0.00014 0.10031 D65 0.09516 0.00001 -0.00014 0.00059 0.00045 0.09561 D66 -2.97602 0.00001 -0.00010 0.00069 0.00059 -2.97543 D67 -0.04154 -0.00001 -0.00003 -0.00021 -0.00025 -0.04179 D68 3.02631 -0.00001 -0.00008 -0.00032 -0.00040 3.02591 D69 3.05125 -0.00001 -0.00003 -0.00039 -0.00043 3.05082 D70 -0.04384 -0.00001 0.00016 -0.00037 -0.00022 -0.04406 D71 0.07796 0.00001 0.00014 0.00026 0.00039 0.07835 D72 -3.11944 0.00000 -0.00008 0.00040 0.00032 -3.11911 D73 -3.07523 0.00000 0.00000 0.00026 0.00027 -3.07497 D74 0.01056 0.00000 -0.00021 0.00041 0.00020 0.01075 D75 0.00792 0.00001 -0.00003 0.00030 0.00027 0.00819 D76 3.13720 0.00001 0.00002 0.00017 0.00019 3.13739 D77 -3.12193 0.00000 -0.00000 -0.00001 -0.00002 -3.12194 D78 0.00735 -0.00000 0.00005 -0.00014 -0.00010 0.00725 D79 -3.05348 -0.00001 -0.00064 -0.00066 -0.00130 -3.05478 D80 0.08737 -0.00001 -0.00057 -0.00070 -0.00127 0.08610 D81 0.10104 -0.00001 -0.00069 -0.00052 -0.00122 0.09982 D82 -3.04130 -0.00001 -0.00062 -0.00056 -0.00119 -3.04248 D83 -3.13853 -0.00000 0.00004 -0.00004 -0.00000 -3.13854 D84 0.01105 -0.00000 0.00001 -0.00013 -0.00011 0.01094 D85 0.00380 -0.00000 -0.00003 -0.00000 -0.00003 0.00377 D86 -3.12980 -0.00000 -0.00005 -0.00009 -0.00014 -3.12994 D87 3.13886 0.00000 -0.00003 0.00004 0.00000 3.13887 D88 -0.00178 0.00000 -0.00006 0.00008 0.00002 -0.00177 D89 -0.00345 0.00000 0.00003 0.00000 0.00003 -0.00342 D90 3.13909 0.00000 0.00000 0.00004 0.00004 3.13913 D91 -0.00143 -0.00000 0.00002 -0.00002 -0.00000 -0.00143 D92 -3.14022 -0.00000 -0.00000 -0.00002 -0.00002 -3.14024 D93 3.13234 0.00000 0.00004 0.00007 0.00011 3.13245 D94 -0.00645 0.00000 0.00002 0.00006 0.00009 -0.00637 D95 -0.00134 0.00000 -0.00001 0.00004 0.00003 -0.00131 D96 3.14157 0.00000 -0.00004 0.00009 0.00004 -3.14157 D97 3.13746 0.00000 0.00001 0.00004 0.00005 3.13752 D98 -0.00281 0.00000 -0.00002 0.00009 0.00006 -0.00274 D99 0.00168 -0.00000 0.00001 -0.00004 -0.00003 0.00165 D100 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14124 -0.00000 0.00005 -0.00009 -0.00004 -3.14128 D102 -0.00049 -0.00000 0.00003 -0.00005 -0.00001 -0.00051 D103 0.00074 0.00000 -0.00002 0.00002 -0.00000 0.00074 D104 3.14137 -0.00000 0.00001 -0.00002 -0.00001 3.14136 D105 -3.14000 -0.00000 -0.00001 -0.00002 -0.00003 -3.14003 D106 0.00063 -0.00000 0.00002 -0.00006 -0.00004 0.00059 Item Value Threshold Converged? Maximum Force 0.000108 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.006661 0.000006 NO RMS Displacement 0.001404 0.000004 NO Predicted change in Energy=-3.586224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182318 5.343488 7.723279 2 9 0 -0.331316 7.428314 1.446980 3 9 0 2.957301 10.171662 4.813024 4 8 0 2.715409 5.928359 5.037228 5 1 0 1.765381 5.752262 5.006345 6 7 0 5.166078 6.081119 1.618926 7 7 0 4.922904 8.143538 2.521140 8 7 0 4.749141 7.188099 3.462018 9 7 0 1.881564 7.714816 8.752513 10 7 0 -0.099356 9.167715 15.949892 11 6 0 5.169349 7.428630 1.438519 12 6 0 4.893585 5.968549 2.904509 13 6 0 4.416248 7.539059 4.818952 14 6 0 2.916691 7.320649 5.137053 15 6 0 2.016551 8.108355 4.120705 16 6 0 1.203844 7.409085 3.222595 17 6 0 0.445379 8.116509 2.300371 18 6 0 0.415043 9.514797 2.293591 19 6 0 1.254736 10.173612 3.161138 20 6 0 2.057176 9.501176 4.036890 21 6 0 2.565227 7.838264 6.474252 22 6 0 2.202509 7.114811 7.598932 23 6 0 1.743651 5.491778 9.353116 24 6 0 1.633400 6.832222 9.734246 25 6 0 1.264846 7.310987 11.076399 26 6 0 1.098199 6.429312 12.153234 27 6 0 0.747337 6.902547 13.407692 28 6 0 0.558022 8.277282 13.605391 29 6 0 0.725419 9.168047 12.535762 30 6 0 1.075875 8.684511 11.285600 31 6 0 0.195960 8.769083 14.898545 32 1 0 5.365495 7.898034 0.484133 33 1 0 4.791729 5.052838 3.468524 34 1 0 1.193330 6.326703 3.176640 35 1 0 -0.309444 10.023525 1.659589 36 1 0 2.578144 8.915107 6.605511 37 1 0 1.576687 4.610067 9.956411 38 1 0 1.248385 5.362682 12.023532 39 1 0 0.621086 6.215434 14.237270 40 1 0 0.579164 10.231536 12.691212 41 1 0 1.207471 9.365219 10.452029 42 1 0 4.676840 8.586156 4.959880 43 1 0 4.997644 6.920059 5.507430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075083 0.000000 3 F 5.690471 5.447129 0.000000 4 O 2.800203 4.941890 4.256101 0.000000 5 H 2.778969 4.458068 4.581391 0.966704 0.000000 6 N 6.834475 5.662671 5.640345 4.208788 4.811183 7 N 6.512553 5.410378 3.637253 4.013820 4.675938 8 N 5.305613 5.470752 3.733304 2.864314 3.653683 9 N 2.602494 7.638700 4.765803 4.205957 4.230709 10 N 9.354566 14.608689 11.592278 11.726149 11.614810 11 C 7.264185 5.500672 4.879002 4.606879 5.208319 12 C 5.564371 5.617375 5.005775 3.048698 3.774938 13 C 4.271545 5.824245 3.009844 2.352626 3.202320 14 C 3.337220 4.917091 2.869655 1.410302 1.949984 15 C 4.544283 3.622671 2.370981 2.465927 2.529549 16 C 5.047797 2.347317 3.638119 2.787520 2.498429 17 C 6.333603 1.343557 4.104489 4.175095 3.828101 18 C 7.071393 2.372175 3.638968 5.067718 4.831058 19 C 6.708475 3.604242 2.372227 4.865742 4.818078 20 C 5.558011 4.087700 1.364610 3.768151 3.883212 21 C 2.816131 5.816484 2.891047 2.394855 2.673183 22 C 1.775797 6.660711 4.204204 2.869331 2.961271 23 C 1.694340 8.400158 6.632247 4.445426 4.354624 24 C 2.561567 8.537811 6.092865 4.904048 4.851472 25 C 3.994523 9.761517 7.090679 6.362969 6.286948 26 C 4.688158 10.847369 8.446309 7.314634 7.209824 27 C 6.066497 12.020756 9.457240 8.653729 8.540621 28 C 6.770873 12.220419 9.308648 9.142493 9.043066 29 C 6.317420 11.274061 8.101187 8.407357 8.333141 30 C 5.007672 10.017817 6.902581 7.023289 6.964377 31 C 8.195411 13.528499 10.550354 10.567068 10.460398 32 H 8.310449 5.796668 5.450512 5.624344 6.165675 33 H 4.999645 5.997927 5.601354 2.745628 3.465958 34 H 4.755706 2.555351 4.535753 2.436635 2.001261 35 H 8.054810 2.603997 4.542875 6.109710 5.809420 36 H 3.763316 6.106223 2.221644 3.376243 3.636139 37 H 2.427256 9.164792 7.700122 5.218520 5.083638 38 H 4.400542 10.891545 8.833918 7.161047 7.046983 39 H 6.754984 12.882922 10.484563 9.439776 9.313105 40 H 7.151466 11.624104 8.229518 9.036833 8.973750 41 H 4.956886 9.338649 5.959080 6.588319 6.558978 42 H 4.936995 6.225970 2.343546 3.304100 4.063214 43 H 3.914285 6.718883 3.901041 2.532420 3.473090 6 7 8 9 10 6 N 0.000000 7 N 2.264221 0.000000 8 N 2.190029 1.352150 0.000000 9 N 8.021537 6.947199 6.040676 0.000000 10 N 15.576535 14.373706 13.541559 7.605079 0.000000 11 C 1.359538 1.320567 2.080619 8.024085 15.535882 12 C 1.318957 2.208712 1.348697 6.805944 14.329904 13 C 3.595553 2.429411 1.440577 4.682779 12.121923 14 C 4.355845 3.397799 2.486199 3.781324 11.376541 15 C 4.504232 3.317640 2.957666 4.650456 12.063539 16 C 4.475996 3.855239 3.560237 5.579675 12.914147 17 C 5.185767 4.483045 4.553431 6.622244 13.700773 18 C 5.900649 4.717302 5.056002 6.863548 13.670392 19 C 5.867326 4.241020 4.605940 6.140201 12.899520 20 C 5.216187 3.514694 3.595480 5.045693 12.111211 21 C 5.781537 4.612909 3.777003 2.381829 9.932532 22 C 6.753645 5.851735 4.858473 1.339314 8.902334 23 C 8.478091 7.988453 6.827556 2.306868 7.773457 24 C 8.882701 8.035501 7.012513 1.343263 6.862305 25 C 10.304172 9.341680 8.374617 2.438004 5.390680 26 C 11.297810 10.504484 9.457398 3.719017 4.831936 27 C 12.616458 11.725717 10.724384 4.859727 3.508654 28 C 13.028148 11.913467 11.029044 5.061477 2.592625 29 C 12.183016 10.906932 10.121431 4.214442 3.512341 30 C 10.814434 9.586868 8.771577 2.829482 4.834282 31 C 14.431753 13.264067 12.410686 6.459601 1.162519 32 H 2.151442 2.098942 3.122771 8.974267 16.451942 33 H 2.149072 3.235301 2.135696 6.593613 14.022820 34 H 4.274285 4.200035 3.669773 5.787131 13.149082 35 H 6.747263 5.626196 6.072698 7.774331 14.317447 36 H 6.292449 4.772348 4.192533 2.556471 9.723697 37 H 9.195726 8.886273 7.673843 3.343918 7.713825 38 H 11.140928 10.560810 9.427988 4.078359 5.631251 39 H 13.412590 12.628972 11.579852 5.824045 3.488277 40 H 12.683109 11.254252 10.574935 4.852162 3.494439 41 H 10.221525 8.842847 8.132867 2.463044 5.654495 42 H 4.204347 2.490765 2.050215 4.791333 11.997109 43 H 3.981538 3.228067 2.077814 4.568606 11.835387 11 12 13 14 15 11 C 0.000000 12 C 2.087345 0.000000 13 C 3.465066 2.521795 0.000000 14 C 4.331891 3.274223 1.548406 0.000000 15 C 4.194792 3.786189 2.563238 1.569616 0.000000 16 C 4.348395 3.973728 3.589538 2.570372 1.398597 17 C 4.850965 4.976470 4.737562 3.845457 2.404634 18 C 5.261813 5.745124 5.127439 4.376963 2.807358 19 C 5.081982 5.566834 4.436707 3.847822 2.401337 20 C 4.553306 4.669792 3.166503 2.589174 1.395931 21 C 5.684001 4.654047 2.501164 1.476331 2.431702 22 C 6.844801 5.531131 3.578954 2.571628 3.622122 23 C 8.838985 7.192631 5.647369 4.742993 5.856541 24 C 9.037572 7.617089 5.692448 4.797872 5.769502 25 C 10.399409 9.041553 7.009920 6.164780 7.041486 26 C 11.505565 10.007806 8.126049 7.302616 8.257365 27 C 12.770750 11.330516 9.361224 8.560630 9.450556 28 C 13.039069 11.774389 9.624572 8.842580 9.597661 29 C 12.079854 10.971392 8.707753 7.934447 8.579228 30 C 10.737726 9.601773 7.368017 6.561505 7.249313 31 C 14.411930 13.182093 10.996453 10.236555 10.950477 32 H 1.081511 3.131107 4.452033 5.289582 4.948163 33 H 3.147683 1.080285 2.854109 3.382709 4.178892 34 H 4.477056 3.727495 3.814996 2.793049 2.177897 35 H 6.066261 6.712985 6.203733 5.459509 3.890401 36 H 5.968397 5.266962 2.909283 2.193919 2.672170 37 H 9.664678 7.910538 6.560151 5.689383 6.818135 38 H 11.475391 9.839265 8.165656 7.351222 8.401396 39 H 13.636956 12.113904 10.240114 9.450146 10.386306 40 H 12.471936 11.513768 9.162157 8.426305 8.945813 41 H 10.034451 9.060346 6.735181 5.945643 6.505380 42 H 3.739307 3.335176 1.088201 2.175091 2.830131 43 H 4.104164 2.773337 1.093245 2.151282 3.495992 16 17 18 19 20 16 C 0.000000 17 C 1.387881 0.000000 18 C 2.432958 1.398634 0.000000 19 C 2.765678 2.372267 1.375412 0.000000 20 C 2.401686 2.744210 2.394970 1.364926 0.000000 21 C 3.551173 4.689611 4.991191 4.260042 2.994015 22 C 4.498472 5.671476 6.091109 5.472526 4.289988 23 C 6.445986 7.636486 8.233272 7.778122 6.666020 24 C 6.551250 7.636967 8.002746 7.383360 6.305771 25 C 7.854653 8.850935 9.094869 8.417010 7.414809 26 C 8.984844 10.017570 10.353718 9.741769 8.731038 27 C 10.207898 11.177542 11.421800 10.767970 9.812262 28 C 10.439028 11.306724 11.380189 10.637851 9.762253 29 C 9.489885 10.293074 10.252738 9.443247 8.609029 30 C 8.164259 9.025214 9.054407 8.261736 7.360277 31 C 11.798018 12.617529 12.628893 11.868463 11.044258 32 H 5.005755 5.249190 5.513170 5.407675 5.112448 33 H 4.299453 5.444393 6.359633 6.231142 5.252478 34 H 1.083407 2.128539 3.398448 3.847430 3.400520 35 H 3.401224 2.148737 1.088872 2.173438 3.394893 36 H 3.949800 4.870387 4.861202 3.898582 2.685646 37 H 7.301903 8.496466 9.171947 8.788197 7.693799 38 H 9.035830 10.137466 10.611610 10.084002 9.031484 39 H 11.094479 12.088610 12.392728 11.779192 10.812317 40 H 9.900059 10.604754 10.423587 9.554164 8.809951 41 H 7.489405 8.281882 8.198196 7.335722 6.472595 42 H 4.057752 5.019842 5.112180 4.179268 2.924348 43 H 4.455618 5.695597 6.169413 5.486351 4.179832 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 3.803792 2.433505 0.000000 24 C 3.536662 2.227848 1.397929 0.000000 25 C 4.811316 3.607003 2.551172 1.471877 0.000000 26 C 6.032259 4.736146 3.022621 2.510036 1.401677 27 C 7.228615 5.992018 4.407096 3.779453 2.422719 28 C 7.421236 6.335079 5.219826 4.269707 2.798058 29 C 6.472644 5.547059 4.967995 3.758856 2.422683 30 C 5.107188 4.162305 3.791300 2.479618 1.402156 31 C 8.800486 7.749014 6.624791 5.699794 4.228163 32 H 6.612610 7.825489 9.877585 10.031404 11.373480 33 H 4.663723 5.293020 6.641677 7.238820 8.684348 34 H 3.878293 4.603935 6.256901 6.591768 7.961163 35 H 6.018312 7.074342 9.162002 8.897142 9.925349 36 H 1.084891 2.090228 4.468209 3.875556 4.928163 37 H 4.850144 3.496156 1.081322 2.233953 2.940508 38 H 6.217482 4.853596 2.719021 2.747475 2.166385 39 H 8.165641 6.883118 5.063476 4.656440 3.406724 40 H 6.951459 6.187127 5.913055 4.627137 3.406961 41 H 4.471890 3.767572 4.061852 2.666965 2.147789 42 H 2.703993 3.905351 6.122034 5.927341 7.118958 43 H 2.773896 3.496439 5.236197 5.402946 6.715655 26 27 28 29 30 26 C 0.000000 27 C 1.385901 0.000000 28 C 2.411544 1.401721 0.000000 29 C 2.790333 2.427598 1.401994 0.000000 30 C 2.416446 2.790450 2.411522 1.385472 0.000000 31 C 3.718238 2.451656 1.430107 2.454026 3.719513 32 H 12.511390 13.759970 13.979379 12.976325 11.648651 33 H 9.537349 10.888783 11.448903 10.755678 9.386335 34 H 8.977685 10.256946 10.628604 9.792106 8.445607 35 H 11.181074 12.201443 12.103885 10.958737 9.816931 36 H 6.256728 7.326112 7.313414 6.218074 4.920693 37 H 2.892168 4.225474 5.272684 5.305929 4.314933 38 H 1.084932 2.130290 3.387296 3.875135 3.407176 39 H 2.148624 1.084556 2.157421 3.409389 3.874988 40 H 3.875013 3.409368 2.157609 1.084696 2.148431 41 H 3.394936 3.874587 3.398394 2.147835 1.084215 42 H 8.318834 9.467897 9.581488 8.564246 7.279516 43 H 7.720960 8.971040 9.334306 8.526594 7.202833 31 32 33 34 35 31 C 0.000000 32 H 15.338126 0.000000 33 H 12.867671 4.163045 0.000000 34 H 12.015116 5.208228 3.828369 0.000000 35 H 13.307855 6.172871 7.348601 4.269222 0.000000 36 H 8.629631 6.802576 5.445895 4.513834 5.833429 37 H 6.605188 10.718668 7.254324 7.004220 10.084655 38 H 4.580051 12.511448 9.264958 8.899430 11.470030 39 H 2.671917 14.645455 11.606540 11.075982 13.174425 40 H 2.675431 13.317919 11.385192 10.303009 11.069309 41 H 4.598917 10.899575 8.956164 7.884419 8.946585 42 H 10.903615 4.580401 3.836884 4.518840 6.149876 43 H 10.708319 5.130815 2.772373 4.500828 7.252762 36 37 38 39 40 36 H 0.000000 37 H 5.546604 0.000000 38 H 6.613844 2.224230 0.000000 39 H 8.328389 4.670774 2.453839 0.000000 40 H 6.539470 6.330490 4.959777 4.303618 0.000000 41 H 4.108168 4.795146 4.300186 4.959137 2.481777 42 H 2.687161 7.098279 8.487654 10.399011 8.903467 43 H 3.322647 6.068974 7.677366 9.790856 9.060660 41 42 43 41 H 0.000000 42 H 6.542718 0.000000 43 H 6.692778 1.782865 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156199 0.0582937 0.0551648 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.1754800538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.001574 -0.000981 0.000674 Rot= 1.000000 0.000019 0.000000 -0.000054 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37446267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3009 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2569 1771. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367081 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009891 0.000035450 0.000013577 2 9 -0.000008914 -0.000019757 -0.000027403 3 9 -0.000019886 -0.000026546 -0.000020295 4 8 -0.000031425 0.000037889 0.000042312 5 1 0.000039354 0.000004786 0.000001851 6 7 -0.000075834 0.000026145 -0.000060362 7 7 -0.000085079 -0.000056286 -0.000033113 8 7 0.000038763 -0.000021474 0.000005391 9 7 0.000005407 0.000008593 -0.000007590 10 7 0.000029754 0.000001621 0.000018683 11 6 0.000126350 0.000044461 -0.000045109 12 6 0.000004867 0.000023016 0.000088018 13 6 -0.000028126 -0.000015016 0.000033279 14 6 -0.000020951 -0.000032428 0.000028726 15 6 0.000008857 0.000014361 0.000011494 16 6 0.000004829 0.000017514 -0.000014724 17 6 0.000004682 0.000022898 0.000020141 18 6 -0.000001900 -0.000020215 -0.000007278 19 6 -0.000010646 0.000019343 0.000008664 20 6 0.000039957 -0.000004649 0.000018931 21 6 0.000015419 -0.000043127 -0.000060209 22 6 -0.000005973 -0.000032354 0.000008557 23 6 0.000015527 0.000002024 -0.000048368 24 6 -0.000016507 0.000005794 0.000042494 25 6 -0.000001842 0.000023676 -0.000003792 26 6 0.000005246 -0.000011433 -0.000035189 27 6 -0.000005376 0.000025101 0.000035271 28 6 0.000034484 -0.000024244 -0.000013239 29 6 -0.000007011 0.000018819 0.000032860 30 6 0.000016119 -0.000045492 -0.000024809 31 6 -0.000059368 0.000004925 -0.000014955 32 1 -0.000000413 0.000001155 -0.000012763 33 1 0.000000464 0.000005139 0.000013892 34 1 -0.000014716 0.000004616 0.000007559 35 1 -0.000006922 -0.000005270 0.000004600 36 1 0.000001377 0.000009011 0.000003683 37 1 0.000006347 -0.000008885 -0.000005733 38 1 -0.000003503 0.000002494 0.000000648 39 1 0.000002145 0.000002673 -0.000001947 40 1 0.000002744 -0.000006319 0.000000059 41 1 -0.000001034 0.000003160 -0.000002525 42 1 0.000009205 0.000003028 -0.000007978 43 1 0.000003423 0.000005799 0.000006693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126350 RMS 0.000027793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086211 RMS 0.000017771 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= -2.12D-07 DEPred=-3.59D-07 R= 5.90D-01 Trust test= 5.90D-01 RLast= 6.90D-03 DXMaxT set to 1.02D-01 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00433 0.00915 0.01136 0.01180 Eigenvalues --- 0.01295 0.01467 0.01552 0.01691 0.01736 Eigenvalues --- 0.01784 0.01810 0.01874 0.01984 0.02033 Eigenvalues --- 0.02051 0.02067 0.02068 0.02129 0.02137 Eigenvalues --- 0.02170 0.02172 0.02174 0.02201 0.02203 Eigenvalues --- 0.02206 0.02257 0.02272 0.02299 0.02316 Eigenvalues --- 0.02330 0.02466 0.02497 0.02510 0.03142 Eigenvalues --- 0.04414 0.05326 0.05575 0.06780 0.07349 Eigenvalues --- 0.07810 0.08226 0.09482 0.12537 0.13309 Eigenvalues --- 0.15758 0.15965 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16014 0.16058 Eigenvalues --- 0.16379 0.17284 0.19917 0.22038 0.22227 Eigenvalues --- 0.22960 0.23223 0.23416 0.23651 0.23689 Eigenvalues --- 0.23752 0.23961 0.24783 0.24921 0.24943 Eigenvalues --- 0.24997 0.25010 0.25306 0.25455 0.25854 Eigenvalues --- 0.26707 0.27733 0.28540 0.32897 0.34122 Eigenvalues --- 0.34314 0.34460 0.34944 0.35098 0.35284 Eigenvalues --- 0.35351 0.35365 0.35435 0.35506 0.35546 Eigenvalues --- 0.35779 0.35808 0.35881 0.36127 0.38065 Eigenvalues --- 0.40217 0.41044 0.41585 0.42088 0.42388 Eigenvalues --- 0.43633 0.43891 0.44350 0.45376 0.45726 Eigenvalues --- 0.46444 0.46592 0.46692 0.46905 0.48339 Eigenvalues --- 0.49095 0.49540 0.51496 0.52091 0.52723 Eigenvalues --- 0.53381 0.53877 0.54451 0.55840 0.57112 Eigenvalues --- 0.59955 0.67607 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-4.51258984D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89791 0.47315 -0.21358 -0.05731 -0.08826 RFO-DIIS coefs: -0.01191 Iteration 1 RMS(Cart)= 0.00102339 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35577 -0.00004 0.00013 -0.00018 -0.00005 3.35572 R2 3.20184 -0.00004 0.00012 -0.00018 -0.00006 3.20178 R3 2.53895 0.00003 -0.00010 0.00012 0.00001 2.53897 R4 2.57874 -0.00004 0.00006 -0.00004 0.00002 2.57876 R5 1.82681 -0.00004 0.00011 -0.00018 -0.00007 1.82674 R6 2.66508 -0.00005 0.00018 -0.00014 0.00004 2.66512 R7 2.56915 0.00000 -0.00001 0.00002 0.00001 2.56917 R8 2.49247 0.00009 -0.00007 0.00011 0.00004 2.49250 R9 2.55519 0.00003 0.00005 -0.00003 0.00002 2.55521 R10 2.49551 0.00001 -0.00002 0.00002 0.00000 2.49551 R11 2.54867 -0.00005 0.00006 -0.00009 -0.00003 2.54864 R12 2.72230 0.00004 -0.00009 0.00012 0.00003 2.72233 R13 2.53094 0.00000 -0.00004 0.00004 0.00001 2.53094 R14 2.53840 0.00002 -0.00005 0.00005 0.00000 2.53840 R15 2.19684 0.00001 -0.00001 0.00002 0.00001 2.19685 R16 2.04376 0.00001 0.00001 -0.00001 0.00000 2.04376 R17 2.04144 0.00000 0.00002 -0.00003 -0.00001 2.04143 R18 2.92606 0.00000 -0.00007 0.00004 -0.00003 2.92603 R19 2.05640 0.00000 0.00000 -0.00001 -0.00000 2.05640 R20 2.06593 0.00000 0.00002 -0.00003 -0.00001 2.06592 R21 2.96614 -0.00000 -0.00018 0.00009 -0.00009 2.96606 R22 2.78986 -0.00007 0.00017 -0.00022 -0.00005 2.78981 R23 2.64297 0.00000 0.00001 0.00001 0.00002 2.64298 R24 2.63793 -0.00002 0.00008 -0.00008 0.00001 2.63794 R25 2.62272 -0.00001 0.00002 -0.00002 -0.00001 2.62271 R26 2.04734 -0.00000 0.00004 -0.00005 -0.00000 2.04734 R27 2.64304 -0.00001 0.00004 -0.00003 0.00001 2.64304 R28 2.59915 0.00002 -0.00008 0.00012 0.00004 2.59919 R29 2.05767 -0.00000 0.00001 -0.00001 -0.00000 2.05767 R30 2.57934 0.00002 -0.00005 0.00007 0.00001 2.57935 R31 2.61838 -0.00001 -0.00004 0.00001 -0.00003 2.61835 R32 2.05015 0.00001 -0.00001 0.00002 0.00001 2.05016 R33 2.64170 0.00002 -0.00003 0.00006 0.00003 2.64173 R34 2.04340 0.00000 0.00001 -0.00001 -0.00000 2.04340 R35 2.78144 -0.00001 0.00001 -0.00001 0.00000 2.78145 R36 2.64879 -0.00000 -0.00001 0.00001 0.00000 2.64879 R37 2.64969 -0.00003 0.00005 -0.00006 -0.00001 2.64968 R38 2.61897 0.00003 -0.00005 0.00007 0.00002 2.61899 R39 2.05023 -0.00000 0.00003 -0.00004 -0.00002 2.05021 R40 2.64887 -0.00002 0.00003 -0.00004 -0.00001 2.64886 R41 2.04951 -0.00000 0.00002 -0.00003 -0.00001 2.04950 R42 2.64939 -0.00001 0.00001 -0.00001 0.00000 2.64939 R43 2.70251 0.00001 -0.00002 0.00002 -0.00000 2.70251 R44 2.61816 0.00003 -0.00005 0.00006 0.00001 2.61817 R45 2.04978 -0.00001 0.00003 -0.00004 -0.00001 2.04977 R46 2.04887 0.00000 0.00000 -0.00001 -0.00000 2.04887 A1 1.55380 0.00000 -0.00006 0.00005 -0.00001 1.55379 A2 1.89902 0.00000 -0.00014 0.00018 0.00003 1.89905 A3 1.78690 0.00002 0.00010 -0.00007 0.00003 1.78693 A4 1.78432 0.00006 0.00006 0.00000 0.00007 1.78439 A5 1.91510 -0.00002 -0.00005 0.00001 -0.00004 1.91506 A6 2.10946 0.00003 -0.00005 0.00009 0.00003 2.10949 A7 2.25804 -0.00001 0.00010 -0.00010 0.00000 2.25805 A8 1.95996 -0.00001 -0.00002 0.00001 -0.00001 1.95995 A9 2.01234 -0.00006 -0.00008 0.00002 -0.00007 2.01228 A10 2.15044 0.00002 0.00005 -0.00002 0.00003 2.15046 A11 2.12038 0.00003 0.00004 0.00001 0.00004 2.12042 A12 1.92608 -0.00000 -0.00003 0.00004 0.00001 1.92609 A13 2.21519 0.00002 -0.00002 0.00006 0.00004 2.21523 A14 2.14191 -0.00001 0.00006 -0.00011 -0.00005 2.14186 A15 1.96377 0.00001 -0.00009 0.00009 0.00000 1.96377 A16 1.87661 -0.00001 0.00010 -0.00015 -0.00005 1.87656 A17 1.90960 0.00000 -0.00001 0.00006 0.00005 1.90965 A18 1.91882 0.00000 0.00003 0.00000 0.00003 1.91884 A19 1.88156 -0.00000 -0.00007 0.00008 0.00001 1.88157 A20 1.91337 -0.00000 0.00004 -0.00008 -0.00004 1.91333 A21 1.83686 0.00001 -0.00010 0.00015 0.00005 1.83690 A22 1.94739 0.00002 -0.00012 0.00027 0.00015 1.94754 A23 1.95656 -0.00003 -0.00010 -0.00010 -0.00020 1.95636 A24 1.93005 -0.00002 0.00022 -0.00013 0.00009 1.93014 A25 1.94677 0.00001 0.00020 -0.00016 0.00004 1.94681 A26 1.84836 0.00000 -0.00008 -0.00004 -0.00013 1.84823 A27 2.09224 0.00002 0.00002 0.00011 0.00012 2.09236 A28 2.12107 -0.00001 0.00002 -0.00006 -0.00005 2.12102 A29 2.06829 -0.00000 -0.00004 -0.00004 -0.00007 2.06821 A30 2.08221 0.00001 -0.00001 0.00003 0.00002 2.08223 A31 2.13221 -0.00000 0.00008 -0.00002 0.00007 2.13228 A32 2.06660 -0.00001 -0.00011 0.00002 -0.00009 2.06652 A33 2.06792 -0.00000 0.00001 -0.00003 -0.00002 2.06790 A34 2.09033 0.00001 -0.00002 0.00005 0.00003 2.09036 A35 2.12312 -0.00001 0.00002 -0.00003 -0.00001 2.12310 A36 2.05170 0.00000 -0.00001 0.00006 0.00005 2.05174 A37 2.07641 -0.00001 0.00002 -0.00007 -0.00006 2.07635 A38 2.15277 0.00000 -0.00001 0.00001 0.00000 2.15277 A39 2.12661 -0.00001 0.00003 -0.00015 -0.00012 2.12649 A40 2.06609 -0.00001 0.00001 -0.00010 -0.00009 2.06600 A41 2.10674 0.00001 -0.00003 0.00001 -0.00002 2.10672 A42 2.10944 0.00000 0.00002 0.00009 0.00011 2.10955 A43 2.23250 -0.00005 -0.00005 -0.00004 -0.00009 2.23241 A44 2.04290 0.00003 0.00002 0.00000 0.00002 2.04292 A45 2.00773 0.00002 0.00003 0.00003 0.00006 2.00780 A46 1.96473 0.00002 0.00003 -0.00000 0.00003 1.96476 A47 2.19029 -0.00005 -0.00000 -0.00007 -0.00007 2.19022 A48 2.12699 0.00003 -0.00003 0.00008 0.00005 2.12704 A49 1.94615 0.00001 -0.00001 0.00004 0.00003 1.94618 A50 2.10052 -0.00002 0.00007 -0.00011 -0.00003 2.10049 A51 2.23646 0.00000 -0.00007 0.00007 0.00000 2.23646 A52 2.00006 -0.00002 0.00006 -0.00010 -0.00004 2.00002 A53 2.09322 0.00000 -0.00004 0.00006 0.00002 2.09324 A54 2.18984 0.00002 -0.00002 0.00004 0.00002 2.18986 A55 2.12434 0.00000 0.00002 -0.00001 0.00001 2.12435 A56 2.08108 -0.00000 -0.00000 -0.00001 -0.00001 2.08108 A57 2.07776 0.00000 -0.00002 0.00002 -0.00000 2.07776 A58 2.10679 -0.00000 0.00001 -0.00001 -0.00000 2.10679 A59 2.10610 0.00000 -0.00001 0.00003 0.00002 2.10612 A60 2.07027 -0.00000 0.00000 -0.00002 -0.00002 2.07025 A61 2.09064 -0.00000 0.00003 -0.00003 -0.00001 2.09063 A62 2.10075 0.00000 -0.00000 0.00000 -0.00000 2.10075 A63 2.09179 -0.00000 -0.00002 0.00003 0.00001 2.09180 A64 2.09369 0.00000 -0.00005 0.00006 0.00001 2.09370 A65 2.09324 0.00000 0.00002 -0.00002 -0.00001 2.09323 A66 2.09625 -0.00000 0.00003 -0.00004 -0.00000 2.09625 A67 2.09080 -0.00000 0.00004 -0.00005 -0.00001 2.09079 A68 2.09151 0.00000 -0.00004 0.00005 0.00001 2.09152 A69 2.10088 0.00000 -0.00000 0.00000 0.00000 2.10088 A70 2.10667 0.00000 -0.00001 0.00002 0.00001 2.10668 A71 2.07596 -0.00000 -0.00003 0.00003 0.00000 2.07596 A72 2.10055 -0.00000 0.00004 -0.00005 -0.00001 2.10054 A73 3.14063 -0.00001 -0.00008 -0.00003 -0.00012 3.14052 A74 3.14048 0.00006 0.00034 0.00097 0.00131 3.14179 D1 -0.00529 0.00000 -0.00017 0.00023 0.00006 -0.00523 D2 3.08492 0.00001 -0.00026 0.00047 0.00020 3.08512 D3 -0.00153 0.00000 0.00021 -0.00026 -0.00006 -0.00158 D4 3.12962 0.00000 0.00003 0.00003 0.00006 3.12968 D5 -2.89696 0.00000 0.00107 -0.00026 0.00080 -2.89616 D6 -0.80300 0.00000 0.00120 -0.00018 0.00102 -0.80197 D7 1.26690 -0.00000 0.00095 -0.00011 0.00083 1.26774 D8 0.00351 -0.00005 -0.00053 -0.00017 -0.00070 0.00281 D9 3.13729 0.00000 0.00001 0.00003 0.00004 3.13732 D10 -0.00543 0.00003 0.00027 0.00013 0.00040 -0.00504 D11 3.13587 0.00002 0.00009 0.00016 0.00025 3.13612 D12 -0.00331 -0.00003 -0.00035 -0.00005 -0.00040 -0.00371 D13 -3.11155 -0.00002 -0.00023 -0.00006 -0.00029 -3.11183 D14 -0.00016 0.00005 0.00056 0.00014 0.00070 0.00053 D15 -3.13409 -0.00000 0.00002 -0.00006 -0.00003 -3.13412 D16 0.00582 -0.00000 0.00005 -0.00005 -0.00001 0.00582 D17 -3.13550 0.00001 0.00021 -0.00008 0.00013 -3.13536 D18 3.11038 -0.00001 -0.00009 -0.00004 -0.00013 3.11025 D19 -0.03094 0.00000 0.00008 -0.00007 0.00001 -0.03093 D20 1.78768 -0.00001 0.00002 -0.00017 -0.00015 1.78753 D21 -0.32765 -0.00001 -0.00002 -0.00013 -0.00015 -0.32780 D22 -2.40451 -0.00000 -0.00013 0.00002 -0.00011 -2.40462 D23 -1.31330 0.00000 0.00017 -0.00018 -0.00001 -1.31331 D24 2.85456 -0.00000 0.00013 -0.00014 -0.00001 2.85454 D25 0.77769 0.00001 0.00002 0.00001 0.00003 0.77773 D26 0.01089 -0.00000 0.00008 -0.00014 -0.00005 0.01084 D27 -3.08144 -0.00001 0.00017 -0.00035 -0.00018 -3.08162 D28 -0.01235 0.00000 0.00008 -0.00007 0.00001 -0.01234 D29 3.14089 0.00000 -0.00002 0.00001 -0.00001 3.14089 D30 1.13666 0.00002 0.00001 0.00016 0.00017 1.13683 D31 -0.96875 -0.00000 0.00009 -0.00019 -0.00009 -0.96884 D32 -3.02084 -0.00000 -0.00007 0.00005 -0.00002 -3.02086 D33 -3.05549 0.00001 0.00009 0.00004 0.00012 -3.05537 D34 1.12229 -0.00001 0.00018 -0.00031 -0.00014 1.12215 D35 -0.92980 -0.00001 0.00002 -0.00008 -0.00006 -0.92986 D36 -0.97051 0.00001 0.00012 -0.00002 0.00010 -0.97041 D37 -3.07591 -0.00001 0.00020 -0.00036 -0.00016 -3.07608 D38 1.15518 -0.00001 0.00004 -0.00013 -0.00009 1.15509 D39 -0.05380 -0.00001 -0.00026 0.00035 0.00009 -0.05371 D40 -3.13374 -0.00001 -0.00018 0.00021 0.00003 -3.13371 D41 1.98437 0.00001 -0.00032 0.00062 0.00030 1.98467 D42 -1.09557 0.00000 -0.00025 0.00049 0.00024 -1.09532 D43 -2.18721 0.00001 -0.00001 0.00034 0.00032 -2.18689 D44 1.01603 0.00001 0.00006 0.00020 0.00027 1.01630 D45 0.10980 -0.00001 -0.00028 -0.00048 -0.00076 0.10904 D46 -3.01986 -0.00001 -0.00024 -0.00032 -0.00056 -3.02042 D47 -1.94509 -0.00002 -0.00022 -0.00050 -0.00072 -1.94581 D48 1.20843 -0.00001 -0.00017 -0.00034 -0.00052 1.20791 D49 2.23735 -0.00000 -0.00054 -0.00023 -0.00077 2.23658 D50 -0.89232 -0.00000 -0.00050 -0.00007 -0.00057 -0.89289 D51 -3.10563 -0.00000 0.00007 -0.00018 -0.00012 -3.10575 D52 -0.03578 0.00000 -0.00043 0.00036 -0.00007 -0.03585 D53 -0.02384 -0.00000 -0.00001 -0.00006 -0.00006 -0.02390 D54 3.04601 0.00000 -0.00050 0.00048 -0.00002 3.04600 D55 0.06185 0.00000 -0.00007 0.00024 0.00017 0.06203 D56 -3.12539 0.00001 -0.00018 0.00047 0.00028 -3.12510 D57 -3.01890 0.00000 0.00001 0.00011 0.00011 -3.01879 D58 0.07704 0.00001 -0.00011 0.00033 0.00022 0.07726 D59 -3.13955 -0.00001 -0.00001 -0.00004 -0.00006 -3.13961 D60 -0.06299 -0.00000 0.00012 -0.00024 -0.00012 -0.06311 D61 0.07108 -0.00001 0.00045 -0.00056 -0.00011 0.07097 D62 -3.13554 -0.00001 0.00059 -0.00076 -0.00017 -3.13572 D63 -3.11183 0.00000 0.00002 0.00007 0.00009 -3.11174 D64 0.10031 0.00001 0.00007 0.00009 0.00016 0.10048 D65 0.09561 0.00000 -0.00011 0.00027 0.00016 0.09577 D66 -2.97543 0.00001 -0.00006 0.00029 0.00023 -2.97520 D67 -0.04179 0.00000 -0.00000 0.00000 -0.00000 -0.04179 D68 3.02591 -0.00000 -0.00006 -0.00002 -0.00008 3.02583 D69 3.05082 -0.00000 -0.00000 -0.00008 -0.00008 3.05074 D70 -0.04406 -0.00001 0.00012 -0.00031 -0.00019 -0.04425 D71 0.07835 -0.00001 0.00007 -0.00011 -0.00004 0.07831 D72 -3.11911 -0.00000 -0.00003 0.00014 0.00011 -3.11900 D73 -3.07497 -0.00001 0.00003 -0.00026 -0.00023 -3.07520 D74 0.01075 -0.00001 -0.00007 -0.00001 -0.00009 0.01067 D75 0.00819 -0.00000 -0.00021 0.00025 0.00004 0.00823 D76 3.13739 -0.00000 -0.00011 0.00017 0.00006 3.13744 D77 -3.12194 -0.00000 -0.00002 -0.00007 -0.00009 -3.12203 D78 0.00725 -0.00000 0.00008 -0.00015 -0.00007 0.00718 D79 -3.05478 -0.00001 -0.00029 -0.00039 -0.00068 -3.05546 D80 0.08610 -0.00001 -0.00025 -0.00043 -0.00068 0.08542 D81 0.09982 -0.00001 -0.00040 -0.00030 -0.00070 0.09913 D82 -3.04248 -0.00001 -0.00036 -0.00034 -0.00070 -3.04319 D83 -3.13854 -0.00000 0.00002 -0.00006 -0.00003 -3.13857 D84 0.01094 -0.00000 0.00001 -0.00010 -0.00009 0.01085 D85 0.00377 -0.00000 -0.00001 -0.00001 -0.00003 0.00374 D86 -3.12994 -0.00000 -0.00002 -0.00006 -0.00008 -3.13003 D87 3.13887 0.00000 -0.00002 0.00005 0.00003 3.13889 D88 -0.00177 0.00000 -0.00004 0.00007 0.00003 -0.00173 D89 -0.00342 0.00000 0.00002 0.00000 0.00002 -0.00340 D90 3.13913 0.00000 -0.00000 0.00003 0.00003 3.13916 D91 -0.00143 0.00000 0.00001 0.00002 0.00003 -0.00140 D92 -3.14024 -0.00000 -0.00000 -0.00001 -0.00002 -3.14026 D93 3.13245 0.00000 0.00002 0.00006 0.00008 3.13253 D94 -0.00637 0.00000 0.00001 0.00003 0.00004 -0.00633 D95 -0.00131 -0.00000 -0.00001 -0.00001 -0.00002 -0.00133 D96 -3.14157 -0.00000 -0.00004 -0.00002 -0.00006 3.14156 D97 3.13752 0.00000 0.00000 0.00002 0.00002 3.13754 D98 -0.00274 -0.00000 -0.00002 0.00001 -0.00001 -0.00275 D99 0.00165 0.00000 0.00001 0.00000 0.00002 0.00167 D100 -3.14076 0.00000 -0.00000 0.00001 0.00001 -3.14076 D101 -3.14128 0.00000 0.00004 0.00001 0.00005 -3.14122 D102 -0.00051 0.00000 0.00003 0.00002 0.00004 -0.00047 D103 0.00074 -0.00000 -0.00002 0.00000 -0.00002 0.00072 D104 3.14136 -0.00000 0.00000 -0.00002 -0.00002 3.14133 D105 -3.14003 0.00000 -0.00000 -0.00000 -0.00001 -3.14003 D106 0.00059 -0.00000 0.00002 -0.00003 -0.00001 0.00058 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.005114 0.000006 NO RMS Displacement 0.001023 0.000004 NO Predicted change in Energy=-2.082820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182146 5.343812 7.722898 2 9 0 -0.332347 7.427429 1.448478 3 9 0 2.957728 10.171560 4.812382 4 8 0 2.716447 5.928411 5.037852 5 1 0 1.766515 5.752083 5.006479 6 7 0 5.166225 6.081184 1.618720 7 7 0 4.922673 8.143682 2.520547 8 7 0 4.749520 7.188415 3.461727 9 7 0 1.882000 7.715080 8.752452 10 7 0 -0.098668 9.167506 15.950018 11 6 0 5.169514 7.428671 1.438084 12 6 0 4.894187 5.968807 2.904436 13 6 0 4.416809 7.539558 4.818676 14 6 0 2.917392 7.320810 5.137127 15 6 0 2.016741 8.108112 4.120989 16 6 0 1.203651 7.408647 3.223362 17 6 0 0.444642 8.115855 2.301425 18 6 0 0.414036 9.514142 2.294578 19 6 0 1.254112 10.173238 3.161575 20 6 0 2.057173 9.500923 4.036862 21 6 0 2.566020 7.838542 6.474275 22 6 0 2.202966 7.115123 7.598848 23 6 0 1.743110 5.491998 9.352611 24 6 0 1.633273 6.832422 9.733986 25 6 0 1.264613 7.311085 11.076147 26 6 0 1.096603 6.429206 12.152605 27 6 0 0.745703 6.902370 13.407092 28 6 0 0.557701 8.277225 13.605175 29 6 0 0.726460 9.168193 12.535928 30 6 0 1.076946 8.684722 11.285743 31 6 0 0.195539 8.768943 14.898330 32 1 0 5.365309 7.897930 0.483553 33 1 0 4.792688 5.053212 3.468695 34 1 0 1.193146 6.326263 3.177518 35 1 0 -0.310992 10.022639 1.661012 36 1 0 2.579131 8.915392 6.605510 37 1 0 1.575752 4.610231 9.955711 38 1 0 1.245682 5.362466 12.022598 39 1 0 0.618380 6.215099 14.236367 40 1 0 0.581225 10.231771 12.691678 41 1 0 1.209567 9.365584 10.452463 42 1 0 4.677167 8.586753 4.959294 43 1 0 4.998518 6.920907 5.507195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073364 0.000000 3 F 5.690323 5.447082 0.000000 4 O 2.799411 4.942247 4.255980 0.000000 5 H 2.778194 4.457732 4.581314 0.966667 0.000000 6 N 6.834430 5.663537 5.639868 4.208945 4.810743 7 N 6.512620 5.410876 3.636730 4.013936 4.675568 8 N 5.305803 5.471350 3.732820 2.864466 3.653440 9 N 2.602495 7.637677 4.766092 4.205561 4.230722 10 N 9.354585 14.607435 11.592956 11.725698 11.614864 11 C 7.264289 5.501871 4.878660 4.607239 5.208147 12 C 5.564473 5.618189 5.005323 3.048877 3.774637 13 C 4.271946 5.824542 3.009383 2.352672 3.202248 14 C 3.336962 4.917144 2.869471 1.410323 1.949997 15 C 4.543397 3.622687 2.370928 2.466034 2.529343 16 C 5.046466 2.347309 3.638056 2.787835 2.498105 17 C 6.332101 1.343563 4.104440 4.175409 3.827804 18 C 7.069973 2.372203 3.638942 5.067950 4.830807 19 C 6.707479 3.604306 2.372230 4.865943 4.817970 20 C 5.557342 4.087654 1.364619 3.768218 3.883097 21 C 2.816043 5.816200 2.891071 2.394691 2.673377 22 C 1.775771 6.659759 4.204267 2.868910 2.961206 23 C 1.694307 8.398139 6.632290 4.444658 4.353970 24 C 2.561582 8.536237 6.093128 4.903487 4.851207 25 C 3.994535 9.759909 7.091100 6.362438 6.286753 26 C 4.688154 10.845122 8.446767 7.313986 7.209326 27 C 6.066509 12.018582 9.457785 8.653126 8.540229 28 C 6.770888 12.218822 9.309234 9.141998 9.042961 29 C 6.317450 11.273105 8.101757 8.406984 8.333314 30 C 5.007695 10.016920 6.903074 7.022917 6.964555 31 C 8.195423 13.526894 10.550989 10.566581 10.460312 32 H 8.310485 5.797908 5.450193 5.624688 6.165455 33 H 4.999761 5.998680 5.600898 2.745724 3.465678 34 H 4.754347 2.555244 4.535729 2.437124 2.000884 35 H 8.053174 2.603986 4.542889 6.109921 5.809116 36 H 3.763289 6.106203 2.221846 3.376162 3.636450 37 H 2.427202 9.162448 7.700135 5.217674 5.082825 38 H 4.400538 10.888814 8.834348 7.160316 7.046204 39 H 6.754982 12.880362 10.485114 9.439108 9.312541 40 H 7.151495 11.623618 8.230109 9.036545 8.974118 41 H 4.956924 9.338399 5.959545 6.588085 6.559445 42 H 4.937540 6.226162 2.343004 3.304146 4.063185 43 H 3.915165 6.719217 3.900555 2.532426 3.473141 6 7 8 9 10 6 N 0.000000 7 N 2.264180 0.000000 8 N 2.190041 1.352160 0.000000 9 N 8.021589 6.947376 6.040846 0.000000 10 N 15.576604 14.374031 13.541756 7.605100 0.000000 11 C 1.359545 1.320567 2.080685 8.024323 15.536201 12 C 1.318977 2.208679 1.348682 6.806029 14.329951 13 C 3.595581 2.429457 1.440593 4.683018 12.122150 14 C 4.355814 3.397758 2.486200 3.781277 11.376534 15 C 4.504335 3.317698 2.957794 4.650062 12.063300 16 C 4.476497 3.855560 3.560689 5.578969 12.913458 17 C 5.186456 4.483475 4.553946 6.621357 13.699826 18 C 5.901295 4.717735 5.056448 6.862629 13.669457 19 C 5.867703 4.241267 4.606206 6.139601 12.899062 20 C 5.216151 3.514599 3.595443 5.045465 12.111239 21 C 5.781505 4.612905 3.777008 2.381852 9.932593 22 C 6.753656 5.851827 4.858609 1.339317 8.902351 23 C 8.478085 7.988626 6.827799 2.306854 7.773499 24 C 8.882773 8.035749 7.012772 1.343264 6.862309 25 C 10.304279 9.341997 8.374904 2.438019 5.390682 26 C 11.298039 10.504988 9.457884 3.719053 4.831905 27 C 12.616698 11.726243 10.724861 4.859767 3.508601 28 C 13.028285 11.913848 11.029342 5.061491 2.592626 29 C 12.183045 10.907139 10.121545 4.214440 3.512385 30 C 10.814433 9.587023 8.771657 2.829466 4.834316 31 C 14.431903 13.264474 12.410992 6.459613 1.162522 32 H 2.151465 2.098968 3.122840 8.974496 16.452308 33 H 2.149108 3.235257 2.135650 6.593613 14.022703 34 H 4.274959 4.200475 3.670405 5.786469 13.148316 35 H 6.748093 5.626769 6.073235 7.773195 14.316145 36 H 6.292366 4.772279 4.192423 2.556580 9.723888 37 H 9.195685 8.886440 7.674091 3.343906 7.713894 38 H 11.141270 10.561458 9.428653 4.078425 5.631184 39 H 13.412899 12.629600 11.580438 5.824088 3.488190 40 H 12.683060 11.254341 10.574909 4.852139 3.494524 41 H 10.221421 8.842821 8.132757 2.463000 5.654540 42 H 4.204342 2.490797 2.050193 4.791745 11.997579 43 H 3.981646 3.228157 2.077860 4.568926 11.835585 11 12 13 14 15 11 C 0.000000 12 C 2.087389 0.000000 13 C 3.465150 2.521797 0.000000 14 C 4.332045 3.274224 1.548391 0.000000 15 C 4.195187 3.786333 2.563268 1.569571 0.000000 16 C 4.349217 3.974280 3.589783 2.570432 1.398606 17 C 4.852010 4.977136 4.737803 3.845490 2.404656 18 C 5.262827 5.745701 5.127596 4.376937 2.807376 19 C 5.082661 5.567181 4.436767 3.847811 2.401421 20 C 4.553520 4.669784 3.166397 2.589103 1.395935 21 C 5.684136 4.654033 2.501164 1.476304 2.431528 22 C 6.844979 5.531203 3.579190 2.571532 3.621630 23 C 8.839156 7.192746 5.647808 4.742762 5.855663 24 C 9.037838 7.617227 5.692837 4.797770 5.768897 25 C 10.399728 9.041702 7.010313 6.164716 7.040964 26 C 11.506020 10.008109 8.126695 7.302544 8.256648 27 C 12.771227 11.330809 9.361833 8.560586 9.449923 28 C 13.039439 11.774537 9.624938 8.842551 9.597248 29 C 12.080100 10.971402 8.707876 7.934435 8.579033 30 C 10.737931 9.601762 7.368110 6.561476 7.249096 31 C 14.412321 13.182244 10.996815 10.236535 10.950094 32 H 1.081512 3.131157 4.452120 5.289718 4.948538 33 H 3.147727 1.080281 2.854058 3.382662 4.178969 34 H 4.477995 3.728277 3.815427 2.793245 2.177942 35 H 6.067480 6.713683 6.203921 5.459461 3.890404 36 H 5.968477 5.266858 2.909082 2.193915 2.672233 37 H 9.664818 7.910640 6.560617 5.689111 6.817157 38 H 11.475958 9.839722 8.166534 7.351152 8.400508 39 H 13.637508 12.114283 10.240857 9.450091 10.385556 40 H 12.472095 11.513671 9.162089 8.426305 8.945800 41 H 10.034533 9.060200 6.735008 5.945634 6.505408 42 H 3.739315 3.335143 1.088199 2.175097 2.830144 43 H 4.104233 2.773398 1.093240 2.151269 3.496000 16 17 18 19 20 16 C 0.000000 17 C 1.387878 0.000000 18 C 2.432949 1.398639 0.000000 19 C 2.765741 2.372325 1.375434 0.000000 20 C 2.401645 2.744159 2.394916 1.364932 0.000000 21 C 3.550956 4.689331 4.990845 4.259799 2.993897 22 C 4.497739 5.670613 6.090225 5.471909 4.289644 23 C 6.444552 7.634780 8.231640 7.777021 6.665381 24 C 6.550178 7.635640 8.001434 7.382507 6.305380 25 C 7.853627 8.849618 9.093563 8.416204 7.414518 26 C 8.983437 10.015766 10.351976 9.740699 8.730603 27 C 10.206585 11.175822 11.420127 10.766972 9.811913 28 C 10.438090 11.305467 11.378936 10.637135 9.762093 29 C 9.489341 10.292322 10.251953 9.442830 8.609044 30 C 8.163725 9.024488 9.053642 8.261306 7.360252 31 C 11.797100 12.616283 12.627653 11.867774 11.044138 32 H 5.006530 5.250249 5.514260 5.408398 5.112666 33 H 4.299936 5.444980 6.360113 6.231413 5.252427 34 H 1.083406 2.128482 3.398407 3.847491 3.400512 35 H 3.401181 2.148706 1.088871 2.173458 3.394857 36 H 3.949829 4.870364 4.861097 3.898530 2.685747 37 H 7.300282 8.494522 9.170108 8.786967 7.693076 38 H 9.034112 10.135286 10.609544 10.082725 9.030910 39 H 11.092942 12.086599 12.390793 11.778032 10.811876 40 H 9.899821 10.604391 10.423177 9.554008 8.810131 41 H 7.489295 8.281688 8.197928 7.335621 6.472765 42 H 4.057919 5.019988 5.112245 4.179238 2.924202 43 H 4.455872 5.695845 6.169542 5.486362 4.179698 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 3.803718 2.433452 0.000000 24 C 3.536667 2.227843 1.397945 0.000000 25 C 4.811351 3.607010 2.551199 1.471878 0.000000 26 C 6.032317 4.736161 3.022631 2.510043 1.401678 27 C 7.228687 5.992043 4.407129 3.779468 2.422729 28 C 7.421288 6.335088 5.219864 4.269708 2.798059 29 C 6.472680 5.547065 4.968048 3.758858 2.422688 30 C 5.107209 4.162302 3.791340 2.479609 1.402150 31 C 8.800542 7.749021 6.624828 5.699793 4.228162 32 H 6.612738 7.825639 9.877703 10.031646 11.373792 33 H 4.663649 5.293042 6.641756 7.238879 8.684390 34 H 3.878193 4.603281 6.255417 6.590690 7.960109 35 H 6.017888 7.073297 9.160062 8.895536 9.923700 36 H 1.084897 2.090261 4.468235 3.875665 4.928322 37 H 4.850054 3.496096 1.081320 2.233967 2.940544 38 H 6.217567 4.853634 2.719016 2.747498 2.166390 39 H 8.165717 6.883140 5.063494 4.656450 3.406728 40 H 6.951479 6.187121 5.913104 4.627128 3.406958 41 H 4.471890 3.767564 4.061898 2.666954 2.147785 42 H 2.704058 3.905715 6.122698 5.927955 7.119603 43 H 2.773868 3.496833 5.237049 5.403561 6.716212 26 27 28 29 30 26 C 0.000000 27 C 1.385912 0.000000 28 C 2.411545 1.401716 0.000000 29 C 2.790339 2.427602 1.401996 0.000000 30 C 2.416441 2.790452 2.411521 1.385477 0.000000 31 C 3.718238 2.451646 1.430105 2.454022 3.719510 32 H 12.511826 13.760442 13.979768 12.976604 11.648880 33 H 9.537541 10.888948 11.448912 10.755556 9.386205 34 H 8.976197 10.255549 10.627609 9.791538 8.445067 35 H 11.178891 12.199306 12.102236 10.957654 9.815897 36 H 6.256938 7.326338 7.313600 6.218212 4.920808 37 H 2.892161 4.225507 5.272747 5.306019 4.315005 38 H 1.084924 2.130282 3.387283 3.875133 3.407170 39 H 2.148628 1.084550 2.157417 3.409389 3.874984 40 H 3.875012 3.409367 2.157610 1.084689 2.148431 41 H 3.394932 3.874587 3.398389 2.147832 1.084213 42 H 8.319806 9.468835 9.582122 8.564552 7.279777 43 H 7.721929 8.971908 9.334759 8.526656 7.202873 31 32 33 34 35 31 C 0.000000 32 H 15.338546 0.000000 33 H 12.867672 4.163099 0.000000 34 H 12.014131 5.209081 3.829118 0.000000 35 H 13.306199 6.174236 7.349182 4.269123 0.000000 36 H 8.629822 6.802674 5.445721 4.513942 5.833255 37 H 6.605252 10.718745 7.254398 7.002504 10.082459 38 H 4.580035 12.511973 9.265319 8.897590 11.467472 39 H 2.671911 14.645994 11.606790 11.074333 13.171964 40 H 2.675432 13.318130 11.384960 10.302752 11.068666 41 H 4.598910 10.899696 8.955910 7.884325 8.946140 42 H 10.904248 4.580423 3.836814 4.519175 6.149973 43 H 10.708747 5.130896 2.772388 4.501317 7.252914 36 37 38 39 40 36 H 0.000000 37 H 5.546624 0.000000 38 H 6.614092 2.224146 0.000000 39 H 8.328632 4.670779 2.453826 0.000000 40 H 6.539566 6.330586 4.959768 4.303615 0.000000 41 H 4.108214 4.795231 4.300184 4.959132 2.481769 42 H 2.686966 7.098992 8.488898 10.400124 8.903516 43 H 3.322304 6.069913 7.678736 9.791946 9.060413 41 42 43 41 H 0.000000 42 H 6.542609 0.000000 43 H 6.692404 1.782836 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3156001 0.0582959 0.0551696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2047118484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000576 -0.000493 0.000352 Rot= 1.000000 0.000010 -0.000008 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2158 1859. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 2463 2034. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367100 A.U. after 8 cycles NFock= 8 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 -0.000008840 0.000028623 0.000022034 2 9 -0.000007627 -0.000014561 -0.000022662 3 9 -0.000023332 -0.000019216 -0.000020745 4 8 0.000002394 0.000054998 -0.000002269 5 1 0.000004181 0.000000094 -0.000003366 6 7 0.000004945 0.000017218 -0.000033573 7 7 -0.000004934 -0.000025929 -0.000005025 8 7 0.000019893 -0.000015555 -0.000018782 9 7 0.000003967 0.000007013 -0.000007729 10 7 -0.000014065 -0.000001700 -0.000001376 11 6 0.000006991 0.000018357 -0.000030497 12 6 -0.000017877 0.000019630 0.000059889 13 6 -0.000027650 -0.000008004 0.000019088 14 6 -0.000011427 -0.000053958 0.000044607 15 6 -0.000003082 0.000014915 -0.000010138 16 6 0.000005144 0.000007985 -0.000008608 17 6 0.000007488 0.000022744 0.000023892 18 6 0.000003115 -0.000014884 -0.000003743 19 6 -0.000015411 0.000002707 -0.000002601 20 6 0.000042104 0.000005189 0.000032600 21 6 0.000011486 -0.000014790 -0.000051585 22 6 -0.000006649 -0.000027503 0.000014157 23 6 0.000013896 0.000003967 -0.000029219 24 6 -0.000017294 -0.000001737 0.000033198 25 6 0.000000178 0.000019512 -0.000005187 26 6 0.000006223 -0.000003085 -0.000024571 27 6 -0.000007109 0.000021703 0.000020041 28 6 -0.000005428 -0.000019009 -0.000023822 29 6 -0.000009064 0.000008129 0.000025690 30 6 0.000016801 -0.000037133 -0.000018505 31 6 0.000027255 0.000008886 0.000019330 32 1 0.000001615 0.000001342 -0.000009410 33 1 -0.000001283 -0.000001433 0.000009089 34 1 -0.000009942 -0.000001559 0.000008879 35 1 -0.000006070 -0.000001757 0.000003481 36 1 0.000002104 0.000006650 0.000006000 37 1 0.000005369 -0.000009386 -0.000002388 38 1 -0.000001680 -0.000002206 -0.000000636 39 1 0.000000495 0.000000277 0.000000898 40 1 0.000000659 -0.000002347 0.000000746 41 1 0.000000144 0.000003611 -0.000003390 42 1 0.000005312 0.000003197 -0.000004778 43 1 0.000007004 -0.000000995 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059889 RMS 0.000017849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054865 RMS 0.000009929 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.87D-07 DEPred=-2.08D-07 R= 8.99D-01 Trust test= 8.99D-01 RLast= 3.39D-03 DXMaxT set to 1.02D-01 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00346 0.00913 0.01135 0.01180 Eigenvalues --- 0.01328 0.01477 0.01554 0.01696 0.01746 Eigenvalues --- 0.01784 0.01835 0.01982 0.02026 0.02036 Eigenvalues --- 0.02062 0.02068 0.02125 0.02135 0.02138 Eigenvalues --- 0.02166 0.02172 0.02179 0.02192 0.02203 Eigenvalues --- 0.02206 0.02266 0.02281 0.02303 0.02328 Eigenvalues --- 0.02372 0.02461 0.02499 0.02511 0.03229 Eigenvalues --- 0.04414 0.05487 0.06589 0.07049 0.07376 Eigenvalues --- 0.08097 0.08237 0.09479 0.12705 0.13571 Eigenvalues --- 0.15722 0.15884 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16016 0.16055 Eigenvalues --- 0.16473 0.17427 0.19870 0.22033 0.22331 Eigenvalues --- 0.22928 0.23146 0.23536 0.23683 0.23742 Eigenvalues --- 0.23919 0.24054 0.24805 0.24907 0.24940 Eigenvalues --- 0.24996 0.25106 0.25349 0.25508 0.25851 Eigenvalues --- 0.27393 0.27676 0.28930 0.32861 0.34043 Eigenvalues --- 0.34285 0.34464 0.34945 0.35120 0.35296 Eigenvalues --- 0.35348 0.35367 0.35447 0.35512 0.35601 Eigenvalues --- 0.35803 0.35825 0.35947 0.36261 0.38002 Eigenvalues --- 0.39899 0.41036 0.41592 0.42323 0.42405 Eigenvalues --- 0.43629 0.44067 0.44458 0.45374 0.45800 Eigenvalues --- 0.46401 0.46594 0.46610 0.47094 0.48256 Eigenvalues --- 0.48997 0.49918 0.51485 0.52050 0.52552 Eigenvalues --- 0.53249 0.53924 0.54602 0.55939 0.57081 Eigenvalues --- 0.59816 0.66030 1.26255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.61819985D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46403 -0.27868 -0.03720 -0.08895 -0.01588 RFO-DIIS coefs: -0.04325 -0.00008 Iteration 1 RMS(Cart)= 0.00133153 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35572 -0.00003 0.00007 -0.00014 -0.00008 3.35564 R2 3.20178 -0.00002 0.00003 -0.00012 -0.00008 3.20169 R3 2.53897 0.00003 -0.00006 0.00009 0.00002 2.53899 R4 2.57876 -0.00004 0.00002 -0.00005 -0.00003 2.57873 R5 1.82674 -0.00000 -0.00003 -0.00004 -0.00007 1.82667 R6 2.66512 -0.00005 0.00019 -0.00020 -0.00001 2.66512 R7 2.56917 -0.00000 0.00001 0.00000 0.00002 2.56919 R8 2.49250 0.00005 -0.00004 0.00010 0.00006 2.49256 R9 2.55521 0.00001 0.00003 -0.00001 0.00002 2.55523 R10 2.49551 0.00001 -0.00002 0.00002 0.00000 2.49551 R11 2.54864 -0.00004 0.00003 -0.00008 -0.00005 2.54859 R12 2.72233 0.00002 -0.00004 0.00008 0.00005 2.72238 R13 2.53094 0.00000 -0.00003 0.00003 -0.00000 2.53094 R14 2.53840 0.00001 -0.00000 0.00002 0.00002 2.53842 R15 2.19685 0.00000 0.00000 0.00000 0.00001 2.19685 R16 2.04376 0.00001 -0.00001 0.00002 0.00001 2.04377 R17 2.04143 0.00001 -0.00001 0.00001 0.00000 2.04144 R18 2.92603 0.00000 -0.00007 0.00004 -0.00004 2.92600 R19 2.05640 0.00000 -0.00001 0.00000 -0.00000 2.05639 R20 2.06592 0.00001 -0.00001 0.00001 -0.00000 2.06592 R21 2.96606 0.00000 -0.00013 0.00006 -0.00007 2.96599 R22 2.78981 -0.00003 0.00005 -0.00011 -0.00006 2.78975 R23 2.64298 -0.00000 0.00002 -0.00001 0.00001 2.64299 R24 2.63794 -0.00001 0.00008 -0.00005 0.00003 2.63796 R25 2.62271 -0.00001 0.00001 -0.00002 -0.00002 2.62269 R26 2.04734 0.00000 0.00002 -0.00001 0.00001 2.04735 R27 2.64304 -0.00001 0.00006 -0.00006 0.00000 2.64305 R28 2.59919 0.00000 -0.00002 0.00005 0.00003 2.59922 R29 2.05767 0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57935 0.00001 -0.00004 0.00005 0.00002 2.57937 R31 2.61835 0.00001 -0.00003 0.00004 0.00001 2.61836 R32 2.05016 0.00001 -0.00001 0.00002 0.00002 2.05017 R33 2.64173 0.00001 -0.00001 0.00004 0.00002 2.64176 R34 2.04340 0.00001 -0.00001 0.00001 0.00000 2.04340 R35 2.78145 -0.00001 0.00002 -0.00004 -0.00002 2.78143 R36 2.64879 -0.00001 0.00001 -0.00001 -0.00000 2.64878 R37 2.64968 -0.00002 0.00003 -0.00006 -0.00003 2.64965 R38 2.61899 0.00002 -0.00002 0.00006 0.00004 2.61903 R39 2.05021 0.00000 -0.00001 -0.00000 -0.00001 2.05020 R40 2.64886 -0.00002 0.00002 -0.00004 -0.00002 2.64884 R41 2.04950 0.00000 -0.00000 -0.00001 -0.00001 2.04949 R42 2.64939 -0.00001 0.00001 -0.00002 -0.00000 2.64938 R43 2.70251 0.00002 -0.00003 0.00004 0.00001 2.70252 R44 2.61817 0.00002 -0.00003 0.00006 0.00003 2.61820 R45 2.04977 -0.00000 0.00000 -0.00001 -0.00001 2.04975 R46 2.04887 0.00001 -0.00001 0.00001 0.00000 2.04887 A1 1.55379 0.00001 -0.00004 0.00005 0.00001 1.55379 A2 1.89905 0.00000 -0.00003 0.00007 0.00004 1.89909 A3 1.78693 0.00001 0.00002 0.00001 0.00003 1.78696 A4 1.78439 0.00003 0.00001 0.00005 0.00006 1.78445 A5 1.91506 -0.00000 -0.00002 0.00000 -0.00002 1.91504 A6 2.10949 0.00002 -0.00005 0.00009 0.00005 2.10954 A7 2.25805 -0.00002 0.00007 -0.00010 -0.00003 2.25802 A8 1.95995 -0.00000 -0.00001 0.00001 0.00000 1.95996 A9 2.01228 -0.00003 -0.00001 -0.00006 -0.00007 2.01221 A10 2.15046 0.00001 0.00001 0.00001 0.00002 2.15048 A11 2.12042 0.00002 0.00000 0.00005 0.00005 2.12047 A12 1.92609 -0.00000 0.00001 -0.00001 0.00000 1.92609 A13 2.21523 0.00001 0.00001 0.00005 0.00006 2.21529 A14 2.14186 -0.00001 -0.00002 -0.00004 -0.00006 2.14180 A15 1.96377 0.00001 -0.00005 0.00005 0.00000 1.96377 A16 1.87656 -0.00001 0.00003 -0.00008 -0.00005 1.87651 A17 1.90965 -0.00000 0.00004 -0.00003 0.00001 1.90966 A18 1.91884 0.00000 0.00005 0.00001 0.00006 1.91890 A19 1.88157 0.00000 -0.00004 0.00007 0.00003 1.88159 A20 1.91333 -0.00000 -0.00003 -0.00002 -0.00005 1.91328 A21 1.83690 0.00000 -0.00003 0.00004 0.00001 1.83691 A22 1.94754 -0.00000 0.00006 -0.00004 0.00003 1.94757 A23 1.95636 0.00001 -0.00021 0.00013 -0.00007 1.95629 A24 1.93014 -0.00000 0.00020 -0.00009 0.00011 1.93025 A25 1.94681 0.00000 0.00013 -0.00005 0.00009 1.94690 A26 1.84823 -0.00000 -0.00014 -0.00000 -0.00015 1.84809 A27 2.09236 -0.00001 0.00010 -0.00005 0.00005 2.09241 A28 2.12102 0.00000 -0.00002 0.00004 0.00002 2.12104 A29 2.06821 0.00000 -0.00008 0.00002 -0.00006 2.06815 A30 2.08223 0.00001 0.00004 -0.00000 0.00004 2.08227 A31 2.13228 -0.00000 0.00008 -0.00003 0.00005 2.13233 A32 2.06652 -0.00000 -0.00013 0.00005 -0.00008 2.06644 A33 2.06790 -0.00000 -0.00001 -0.00000 -0.00001 2.06789 A34 2.09036 0.00000 0.00003 0.00001 0.00004 2.09039 A35 2.12310 -0.00000 -0.00002 -0.00001 -0.00003 2.12308 A36 2.05174 0.00000 0.00000 0.00003 0.00004 2.05178 A37 2.07635 -0.00000 -0.00002 -0.00004 -0.00006 2.07630 A38 2.15277 0.00000 0.00001 -0.00000 0.00001 2.15278 A39 2.12649 0.00000 -0.00002 -0.00006 -0.00007 2.12642 A40 2.06600 0.00000 -0.00004 0.00000 -0.00004 2.06596 A41 2.10672 0.00001 -0.00002 0.00000 -0.00002 2.10670 A42 2.10955 -0.00001 0.00006 0.00000 0.00006 2.10961 A43 2.23241 0.00001 -0.00005 0.00007 0.00002 2.23243 A44 2.04292 -0.00000 0.00001 -0.00001 -0.00000 2.04292 A45 2.00780 -0.00001 0.00004 -0.00006 -0.00002 2.00778 A46 1.96476 0.00000 0.00002 -0.00001 0.00001 1.96477 A47 2.19022 -0.00000 -0.00003 0.00000 -0.00003 2.19020 A48 2.12704 0.00000 0.00001 0.00001 0.00002 2.12706 A49 1.94618 0.00000 0.00002 0.00001 0.00003 1.94622 A50 2.10049 -0.00001 0.00002 -0.00007 -0.00006 2.10043 A51 2.23646 0.00001 -0.00004 0.00006 0.00003 2.23649 A52 2.00002 -0.00001 0.00000 -0.00006 -0.00005 1.99997 A53 2.09324 -0.00000 -0.00000 0.00001 0.00001 2.09324 A54 2.18986 0.00001 -0.00000 0.00005 0.00005 2.18991 A55 2.12435 0.00000 0.00001 -0.00000 0.00001 2.12435 A56 2.08108 -0.00000 0.00000 -0.00001 -0.00001 2.08107 A57 2.07776 0.00000 -0.00001 0.00001 0.00000 2.07776 A58 2.10679 -0.00000 0.00001 -0.00001 -0.00000 2.10679 A59 2.10612 0.00000 0.00001 0.00001 0.00002 2.10614 A60 2.07025 0.00000 -0.00002 0.00000 -0.00002 2.07023 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-0.00023 0.00114 -2.89502 D6 -0.80197 0.00000 0.00163 -0.00034 0.00129 -0.80068 D7 1.26774 -0.00000 0.00135 -0.00028 0.00107 1.26881 D8 0.00281 -0.00000 -0.00020 -0.00006 -0.00025 0.00255 D9 3.13732 -0.00000 0.00001 0.00001 0.00002 3.13735 D10 -0.00504 -0.00000 0.00011 -0.00001 0.00011 -0.00493 D11 3.13612 0.00000 0.00007 0.00005 0.00012 3.13624 D12 -0.00371 -0.00000 -0.00011 -0.00009 -0.00020 -0.00390 D13 -3.11183 0.00000 -0.00005 -0.00003 -0.00008 -3.11191 D14 0.00053 0.00000 0.00019 0.00009 0.00029 0.00082 D15 -3.13412 0.00000 -0.00001 0.00003 0.00001 -3.13410 D16 0.00582 0.00000 -0.00001 0.00006 0.00006 0.00588 D17 -3.13536 0.00000 0.00003 0.00001 0.00004 -3.13532 D18 3.11025 -0.00000 -0.00007 -0.00000 -0.00007 3.11017 D19 -0.03093 -0.00000 -0.00003 -0.00006 -0.00009 -0.03102 D20 1.78753 -0.00000 -0.00003 -0.00012 -0.00015 1.78738 D21 -0.32780 -0.00000 -0.00008 -0.00011 -0.00019 -0.32799 D22 -2.40462 0.00000 -0.00008 -0.00002 -0.00011 -2.40473 D23 -1.31331 -0.00000 0.00004 -0.00004 -0.00000 -1.31331 D24 2.85454 -0.00000 -0.00001 -0.00003 -0.00004 2.85450 D25 0.77773 0.00000 -0.00002 0.00005 0.00004 0.77776 D26 0.01084 -0.00000 -0.00002 -0.00003 -0.00005 0.01079 D27 -3.08162 -0.00000 -0.00002 -0.00016 -0.00018 -3.08180 D28 -0.01234 0.00000 -0.00000 0.00009 0.00009 -0.01225 D29 3.14089 0.00000 -0.00002 0.00001 -0.00001 3.14088 D30 1.13683 -0.00000 0.00023 -0.00023 0.00001 1.13683 D31 -0.96884 0.00000 0.00007 -0.00016 -0.00009 -0.96893 D32 -3.02086 0.00000 0.00004 -0.00007 -0.00003 -3.02089 D33 -3.05537 -0.00001 0.00027 -0.00029 -0.00001 -3.05538 D34 1.12215 -0.00000 0.00011 -0.00022 -0.00011 1.12205 D35 -0.92986 0.00000 0.00008 -0.00013 -0.00005 -0.92991 D36 -0.97041 -0.00000 0.00024 -0.00026 -0.00002 -0.97043 D37 -3.07608 0.00000 0.00008 -0.00019 -0.00011 -3.07619 D38 1.15509 0.00000 0.00005 -0.00010 -0.00006 1.15504 D39 -0.05371 0.00000 -0.00015 0.00029 0.00014 -0.05358 D40 -3.13371 0.00000 -0.00013 0.00010 -0.00003 -3.13374 D41 1.98467 0.00000 -0.00003 0.00026 0.00023 1.98490 D42 -1.09532 -0.00000 -0.00000 0.00006 0.00006 -1.09527 D43 -2.18689 0.00000 0.00016 0.00015 0.00030 -2.18659 D44 1.01630 -0.00000 0.00018 -0.00005 0.00013 1.01644 D45 0.10904 -0.00000 -0.00063 -0.00020 -0.00084 0.10821 D46 -3.02042 -0.00000 -0.00050 -0.00015 -0.00065 -3.02108 D47 -1.94581 -0.00001 -0.00054 -0.00031 -0.00085 -1.94666 D48 1.20791 -0.00001 -0.00041 -0.00026 -0.00067 1.20724 D49 2.23658 -0.00001 -0.00077 -0.00017 -0.00094 2.23563 D50 -0.89289 -0.00000 -0.00064 -0.00012 -0.00076 -0.89365 D51 -3.10575 -0.00000 -0.00008 -0.00010 -0.00018 -3.10593 D52 -0.03585 0.00000 -0.00028 0.00023 -0.00005 -0.03590 D53 -0.02390 0.00000 -0.00010 0.00009 -0.00001 -0.02392 D54 3.04600 0.00000 -0.00030 0.00042 0.00012 3.04611 D55 0.06203 0.00000 0.00021 0.00008 0.00029 0.06231 D56 -3.12510 0.00000 0.00015 0.00026 0.00041 -3.12469 D57 -3.01879 -0.00000 0.00023 -0.00011 0.00012 -3.01868 D58 0.07726 0.00000 0.00017 0.00007 0.00024 0.07750 D59 -3.13961 -0.00001 0.00002 -0.00019 -0.00017 -3.13978 D60 -0.06311 -0.00000 -0.00005 -0.00015 -0.00020 -0.06330 D61 0.07097 -0.00001 0.00021 -0.00051 -0.00030 0.07067 D62 -3.13572 -0.00001 0.00014 -0.00047 -0.00033 -3.13604 D63 -3.11174 0.00000 0.00006 0.00010 0.00016 -3.11158 D64 0.10048 0.00001 0.00014 0.00018 0.00032 0.10080 D65 0.09577 0.00000 0.00013 0.00005 0.00019 0.09595 D66 -2.97520 0.00000 0.00021 0.00014 0.00035 -2.97485 D67 -0.04179 0.00000 -0.00007 0.00011 0.00004 -0.04175 D68 3.02583 -0.00000 -0.00015 0.00002 -0.00013 3.02570 D69 3.05074 -0.00000 -0.00015 0.00001 -0.00013 3.05061 D70 -0.04425 -0.00000 -0.00008 -0.00017 -0.00026 -0.04451 D71 0.07831 -0.00000 0.00010 -0.00009 0.00001 0.07832 D72 -3.11900 0.00000 0.00009 0.00006 0.00016 -3.11885 D73 -3.07520 -0.00000 -0.00003 -0.00014 -0.00017 -3.07537 D74 0.01067 -0.00000 -0.00004 0.00001 -0.00002 0.01064 D75 0.00823 -0.00000 0.00003 -0.00011 -0.00009 0.00814 D76 3.13744 -0.00000 0.00004 -0.00002 0.00002 3.13747 D77 -3.12203 -0.00000 -0.00005 -0.00014 -0.00019 -3.12222 D78 0.00718 -0.00000 -0.00003 -0.00005 -0.00008 0.00710 D79 -3.05546 -0.00001 -0.00073 -0.00030 -0.00103 -3.05649 D80 0.08542 -0.00001 -0.00071 -0.00032 -0.00103 0.08438 D81 0.09913 -0.00001 -0.00075 -0.00040 -0.00115 0.09798 D82 -3.04319 -0.00001 -0.00073 -0.00042 -0.00115 -3.04433 D83 -3.13857 -0.00000 -0.00001 -0.00003 -0.00004 -3.13860 D84 0.01085 -0.00000 -0.00006 -0.00007 -0.00013 0.01071 D85 0.00374 -0.00000 -0.00003 -0.00001 -0.00003 0.00371 D86 -3.13003 -0.00000 -0.00008 -0.00005 -0.00013 -3.13016 D87 3.13889 0.00000 0.00001 0.00002 0.00003 3.13892 D88 -0.00173 0.00000 0.00000 0.00004 0.00004 -0.00169 D89 -0.00340 0.00000 0.00003 0.00000 0.00003 -0.00337 D90 3.13916 0.00000 0.00002 0.00002 0.00004 3.13920 D91 -0.00140 -0.00000 0.00002 -0.00002 0.00000 -0.00140 D92 -3.14026 0.00000 -0.00001 0.00000 -0.00001 -3.14027 D93 3.13253 0.00000 0.00007 0.00003 0.00010 3.13262 D94 -0.00633 0.00000 0.00004 0.00004 0.00008 -0.00625 D95 -0.00133 0.00000 -0.00001 0.00004 0.00004 -0.00129 D96 3.14156 0.00000 -0.00003 0.00008 0.00005 -3.14158 D97 3.13754 0.00000 0.00002 0.00003 0.00005 3.13759 D98 -0.00275 0.00000 -0.00000 0.00006 0.00006 -0.00269 D99 0.00167 -0.00000 0.00001 -0.00005 -0.00004 0.00162 D100 -3.14076 -0.00000 0.00000 -0.00001 -0.00001 -3.14077 D101 -3.14122 -0.00000 0.00003 -0.00009 -0.00006 -3.14128 D102 -0.00047 -0.00000 0.00003 -0.00005 -0.00002 -0.00049 D103 0.00072 0.00000 -0.00002 0.00003 0.00001 0.00073 D104 3.14133 0.00000 -0.00001 0.00001 -0.00000 3.14133 D105 -3.14003 -0.00000 -0.00001 -0.00001 -0.00002 -3.14006 D106 0.00058 -0.00000 -0.00001 -0.00003 -0.00004 0.00054 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006925 0.000006 NO RMS Displacement 0.001332 0.000004 NO Predicted change in Energy=-7.847168D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181938 5.343955 7.722617 2 9 0 -0.333280 7.426334 1.450137 3 9 0 2.957895 10.171585 4.811982 4 8 0 2.717726 5.928435 5.038156 5 1 0 1.767898 5.751877 5.006027 6 7 0 5.166415 6.081450 1.618285 7 7 0 4.922459 8.143973 2.519844 8 7 0 4.749994 7.188817 3.461278 9 7 0 1.882590 7.715189 8.752413 10 7 0 -0.099629 9.167542 15.949589 11 6 0 5.169369 7.428917 1.437426 12 6 0 4.894847 5.969191 2.904143 13 6 0 4.417552 7.540035 4.818301 14 6 0 2.918305 7.320899 5.137195 15 6 0 2.017028 8.107845 4.121392 16 6 0 1.203601 7.408137 3.224254 17 6 0 0.443850 8.115066 2.302728 18 6 0 0.412672 9.513344 2.295998 19 6 0 1.253051 10.172773 3.162470 20 6 0 2.056993 9.500675 4.037130 21 6 0 2.567052 7.838610 6.474349 22 6 0 2.203560 7.115232 7.598810 23 6 0 1.742594 5.492098 9.352205 24 6 0 1.633180 6.832516 9.733775 25 6 0 1.264425 7.311169 11.075904 26 6 0 1.094519 6.429111 12.151915 27 6 0 0.743603 6.902301 13.406408 28 6 0 0.557504 8.277342 13.604918 29 6 0 0.728121 9.168483 12.536114 30 6 0 1.078612 8.684976 11.285928 31 6 0 0.195393 8.769091 14.898083 32 1 0 5.364712 7.898080 0.482750 33 1 0 4.793828 5.053687 3.468639 34 1 0 1.193234 6.325745 3.178482 35 1 0 -0.313110 10.021533 1.663049 36 1 0 2.580473 8.915454 6.605673 37 1 0 1.574848 4.610280 9.955128 38 1 0 1.242017 5.362199 12.021570 39 1 0 0.614795 6.214892 14.235333 40 1 0 0.584348 10.232205 12.692193 41 1 0 1.212659 9.365976 10.452986 42 1 0 4.677702 8.587311 4.958682 43 1 0 4.999656 6.921667 5.506738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071537 0.000000 3 F 5.690336 5.447040 0.000000 4 O 2.799109 4.942289 4.255956 0.000000 5 H 2.778074 4.456804 4.581219 0.966632 0.000000 6 N 6.834755 5.664242 5.639723 4.208921 4.809920 7 N 6.513018 5.411291 3.636567 4.013896 4.674878 8 N 5.306358 5.471817 3.732683 2.864476 3.652936 9 N 2.602468 7.636541 4.766252 4.205431 4.231213 10 N 9.354594 14.605496 11.593224 11.725556 11.615334 11 C 7.264671 5.502665 4.878573 4.607306 5.207436 12 C 5.564934 5.618782 5.005173 3.048858 3.773984 13 C 4.272679 5.824763 3.009268 2.352658 3.202096 14 C 3.336907 4.917146 2.869450 1.410318 1.949993 15 C 4.542588 3.622708 2.370900 2.466022 2.528879 16 C 5.045123 2.347302 3.638005 2.787891 2.497266 17 C 6.330498 1.343575 4.104394 4.175456 3.826955 18 C 7.068401 2.372243 3.638903 5.067966 4.830064 19 C 6.706359 3.604367 2.372211 4.865992 4.817477 20 C 5.556685 4.087643 1.364603 3.768225 3.882760 21 C 2.815988 5.815892 2.891193 2.394603 2.673775 22 C 1.775730 6.658718 4.204370 2.868763 2.961598 23 C 1.694263 8.396023 6.632359 4.444355 4.354009 24 C 2.561583 8.534532 6.093300 4.903309 4.851550 25 C 3.994533 9.758141 7.091300 6.362266 6.287152 26 C 4.688147 10.842560 8.447065 7.313756 7.209424 27 C 6.066525 12.016101 9.458090 8.652930 8.540437 28 C 6.770895 12.217054 9.309445 9.141845 9.043449 29 C 6.317464 11.272113 8.101871 8.406890 8.334059 30 C 5.007687 10.016007 6.903165 7.022810 6.965295 31 C 8.195440 13.525152 10.551201 10.566440 10.460838 32 H 8.310793 5.798750 5.450124 5.624746 6.164681 33 H 5.000256 5.999254 5.600724 2.745683 3.465154 34 H 4.752958 2.555136 4.535729 2.437277 1.999871 35 H 8.051296 2.603997 4.542881 6.109891 5.808275 36 H 3.763243 6.106307 2.222080 3.376127 3.636945 37 H 2.427126 9.160020 7.700187 5.217308 5.082727 38 H 4.400543 10.885651 8.834737 7.160056 7.046009 39 H 6.754993 12.877409 10.485470 9.438878 9.312578 40 H 7.151501 11.623199 8.230135 9.036482 8.975036 41 H 4.956921 9.338278 5.959512 6.588042 6.560439 42 H 4.938373 6.226371 2.342900 3.304156 4.063113 43 H 3.916481 6.719442 3.900442 2.532446 3.473238 6 7 8 9 10 6 N 0.000000 7 N 2.264139 0.000000 8 N 2.190044 1.352171 0.000000 9 N 8.021745 6.947631 6.041124 0.000000 10 N 15.576953 14.374530 13.542234 7.605121 0.000000 11 C 1.359554 1.320568 2.080745 8.024581 15.536668 12 C 1.319008 2.208648 1.348655 6.806208 14.330314 13 C 3.595604 2.429522 1.440619 4.683369 12.122676 14 C 4.355797 3.397736 2.486208 3.781266 11.376549 15 C 4.504494 3.317799 2.957950 4.649581 12.062729 16 C 4.476956 3.855847 3.561065 5.578159 12.912323 17 C 5.187165 4.483961 4.554453 6.620296 13.698172 18 C 5.902141 4.718417 5.057041 6.861437 13.667574 19 C 5.868377 4.241880 4.606722 6.138689 12.897700 20 C 5.216361 3.514782 3.595629 5.045024 12.110685 21 C 5.781493 4.612949 3.777044 2.381868 9.932644 22 C 6.753806 5.852061 4.858900 1.339317 8.902369 23 C 8.478409 7.989064 6.828348 2.306834 7.773554 24 C 8.883076 8.036173 7.013252 1.343276 6.862311 25 C 10.304576 9.342426 8.375362 2.438026 5.390693 26 C 11.298609 10.505744 9.458690 3.719095 4.831907 27 C 12.617246 11.726971 10.725617 4.859809 3.508579 28 C 13.028560 11.914256 11.029746 5.061489 2.592636 29 C 12.183071 10.907234 10.121619 4.214410 3.512405 30 C 10.814425 9.587078 8.771697 2.829410 4.834342 31 C 14.432170 13.264868 12.411373 6.459613 1.162526 32 H 2.151490 2.099001 3.122909 8.974740 16.452771 33 H 2.149168 3.235217 2.135593 6.593722 14.022976 34 H 4.275519 4.200819 3.670886 5.785713 13.147186 35 H 6.749182 5.627656 6.073955 7.771705 14.313634 36 H 6.292274 4.772219 4.192292 2.556593 9.723953 37 H 9.196012 8.886896 7.674665 3.343903 7.714018 38 H 11.142107 10.562514 9.429795 4.078515 5.631162 39 H 13.413610 12.630518 11.581393 5.824140 3.488154 40 H 12.682884 11.254181 10.574715 4.852078 3.494562 41 H 10.221166 8.842547 8.132450 2.462895 5.654567 42 H 4.204335 2.490860 2.050178 4.792248 11.998317 43 H 3.981688 3.228239 2.077886 4.569484 11.836376 11 12 13 14 15 11 C 0.000000 12 C 2.087444 0.000000 13 C 3.465241 2.521778 0.000000 14 C 4.332119 3.274196 1.548372 0.000000 15 C 4.195459 3.786474 2.563319 1.569535 0.000000 16 C 4.349771 3.974712 3.589967 2.570441 1.398611 17 C 4.852842 4.977736 4.738045 3.845495 2.404679 18 C 5.263853 5.746369 5.127867 4.376918 2.807392 19 C 5.083509 5.567721 4.437020 3.847830 2.401483 20 C 4.553848 4.669953 3.166477 2.589098 1.395949 21 C 5.684232 4.654001 2.501198 1.476273 2.431341 22 C 6.845223 5.531395 3.579587 2.571518 3.621120 23 C 8.839558 7.193179 5.648516 4.742691 5.854814 24 C 9.038238 7.617590 5.693434 4.797771 5.768245 25 C 10.400130 9.042043 7.010861 6.164712 7.040336 26 C 11.506706 10.008761 8.127643 7.302586 8.255814 27 C 12.771893 11.331421 9.362702 8.560632 9.449151 28 C 13.039823 11.774833 9.625395 8.842539 9.596677 29 C 12.080217 10.971415 8.707949 7.934385 8.578681 30 C 10.738015 9.601742 7.368147 6.561409 7.248742 31 C 14.412696 13.182523 10.997237 10.236525 10.949551 32 H 1.081517 3.131219 4.452226 5.289793 4.948809 33 H 3.147789 1.080281 2.853962 3.382591 4.179066 34 H 4.478607 3.728851 3.815722 2.793342 2.177980 35 H 6.068784 6.714508 6.204241 5.459410 3.890398 36 H 5.968497 5.266699 2.908837 2.193892 2.672331 37 H 9.665223 7.911095 6.561358 5.689007 6.816227 38 H 11.476912 9.840685 8.167868 7.351262 8.399525 39 H 13.638344 12.115076 10.241945 9.450159 10.384667 40 H 12.471993 11.513454 9.161845 8.426212 8.945619 41 H 10.034345 9.059894 6.734617 5.945519 6.505304 42 H 3.739366 3.335092 1.088197 2.175119 2.830217 43 H 4.104316 2.773391 1.093238 2.151271 3.496036 16 17 18 19 20 16 C 0.000000 17 C 1.387869 0.000000 18 C 2.432925 1.398641 0.000000 19 C 2.765769 2.372366 1.375448 0.000000 20 C 2.401617 2.744138 2.394889 1.364942 0.000000 21 C 3.550694 4.689012 4.990461 4.259514 2.993770 22 C 4.496938 5.669633 6.089173 5.471118 4.289217 23 C 6.443098 7.632944 8.229773 7.775680 6.664650 24 C 6.549026 7.634128 7.999813 7.381319 6.304797 25 C 7.852484 8.848062 9.091853 8.414948 7.413935 26 C 8.981844 10.013606 10.349710 9.739110 8.729868 27 C 10.205083 11.173735 11.417892 10.765398 9.811213 28 C 10.437009 11.303927 11.377185 10.635844 9.761536 29 C 9.488711 10.291389 10.250775 9.441893 8.608657 30 C 8.163120 9.023613 9.052541 8.260420 7.359868 31 C 11.796057 12.614771 12.625913 11.866490 11.043599 32 H 5.007069 5.251122 5.515401 5.409333 5.113016 33 H 4.300336 5.445521 6.360673 6.231844 5.252538 34 H 1.083409 2.128425 3.398359 3.847526 3.400520 35 H 3.401120 2.148673 1.088871 2.173476 3.394840 36 H 3.949909 4.870433 4.861083 3.898531 2.685876 37 H 7.298663 8.492461 9.168039 8.785504 7.692277 38 H 9.032170 10.132682 10.606911 10.080942 9.030086 39 H 11.091185 12.084161 12.388234 11.776268 10.811089 40 H 9.899530 10.603914 10.422432 9.553340 8.809877 41 H 7.489178 8.281458 8.197448 7.335133 6.472577 42 H 4.058087 5.020219 5.112524 4.179509 2.924313 43 H 4.456054 5.696073 6.169770 5.486559 4.179748 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 3.803670 2.433403 0.000000 24 C 3.536694 2.227855 1.397958 0.000000 25 C 4.811376 3.607013 2.551235 1.471869 0.000000 26 C 6.032396 4.736190 3.022642 2.510038 1.401676 27 C 7.228768 5.992079 4.407177 3.779477 2.422742 28 C 7.421306 6.335088 5.219922 4.269702 2.798061 29 C 6.472652 5.547047 4.968122 3.758853 2.422695 30 C 5.107159 4.162264 3.791388 2.479583 1.402135 31 C 8.800560 7.749024 6.624898 5.699792 4.228170 32 H 6.612844 7.825858 9.878043 10.032010 11.374169 33 H 4.663542 5.293182 6.642183 7.239190 8.684664 34 H 3.877999 4.602537 6.253929 6.589555 7.958982 35 H 6.017399 7.072021 9.157774 8.893509 9.921518 36 H 1.084905 2.090259 4.468204 3.875696 4.928354 37 H 4.849990 3.496040 1.081322 2.233994 2.940629 38 H 6.217716 4.853709 2.718999 2.747516 2.166395 39 H 8.165821 6.883184 5.063526 4.656456 3.406733 40 H 6.951402 6.187076 5.913177 4.627112 3.406956 41 H 4.471776 3.767499 4.061955 2.666931 2.147775 42 H 2.704189 3.906235 6.123582 5.928738 7.120351 43 H 2.773917 3.497482 5.238295 5.404530 6.717087 26 27 28 29 30 26 C 0.000000 27 C 1.385931 0.000000 28 C 2.411548 1.401706 0.000000 29 C 2.790344 2.427599 1.401993 0.000000 30 C 2.416426 2.790448 2.411522 1.385492 0.000000 31 C 3.718249 2.451639 1.430111 2.454020 3.719519 32 H 12.512467 13.761074 13.980143 12.976728 11.648970 33 H 9.538132 10.889488 11.449129 10.755493 9.386112 34 H 8.974571 10.254026 10.626545 9.790953 8.444512 35 H 11.176011 12.196423 12.099934 10.956066 9.814432 36 H 6.257057 7.326450 7.313619 6.218148 4.920720 37 H 2.892185 4.225596 5.272884 5.306190 4.315139 38 H 1.084917 2.130283 3.387272 3.875131 3.407156 39 H 2.148640 1.084545 2.157407 3.409382 3.874975 40 H 3.875010 3.409359 2.157609 1.084682 2.148441 41 H 3.394922 3.874585 3.398386 2.147836 1.084215 42 H 8.321035 9.469977 9.582772 8.564719 7.279905 43 H 7.723411 8.973246 9.335474 8.526800 7.202976 31 32 33 34 35 31 C 0.000000 32 H 15.338917 0.000000 33 H 12.867868 4.163173 0.000000 34 H 12.013105 5.209649 3.829700 0.000000 35 H 13.303884 6.175745 7.349862 4.269012 0.000000 36 H 8.629838 6.802737 5.445472 4.514052 5.833161 37 H 6.605408 10.719078 7.254859 7.000813 10.079911 38 H 4.580029 12.512860 9.266238 8.895561 11.464151 39 H 2.671903 14.646787 11.607515 11.072526 13.168669 40 H 2.675433 13.318052 11.384670 10.302517 11.067602 41 H 4.598912 10.899535 8.955541 7.884275 8.945430 42 H 10.904854 4.580501 3.836693 4.519437 6.150316 43 H 10.709401 5.130995 2.772285 4.501638 7.253178 36 37 38 39 40 36 H 0.000000 37 H 5.546589 0.000000 38 H 6.614304 2.224037 0.000000 39 H 8.328783 4.670828 2.453821 0.000000 40 H 6.539424 6.330770 4.959760 4.303604 0.000000 41 H 4.108005 4.795381 4.300179 4.959124 2.481768 42 H 2.686750 7.099926 8.490563 10.401530 8.903281 43 H 3.321941 6.071242 7.680808 9.793615 9.060097 41 42 43 41 H 0.000000 42 H 6.542187 0.000000 43 H 6.691887 1.782804 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155692 0.0582986 0.0551752 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2231217488 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.001165 -0.000771 0.000476 Rot= 1.000000 0.000014 -0.000004 -0.000047 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 3.55D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3204 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 945 574. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367105 A.U. after 8 cycles NFock= 8 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 0.000001871 0.000018233 0.000011776 2 9 -0.000006815 -0.000005605 -0.000010619 3 9 -0.000015323 -0.000014956 -0.000013332 4 8 0.000030192 0.000052075 -0.000016592 5 1 -0.000025713 -0.000005545 0.000001685 6 7 0.000029451 0.000006638 -0.000011512 7 7 0.000027127 0.000003991 0.000014368 8 7 0.000001530 -0.000000225 -0.000029209 9 7 -0.000001834 0.000004850 -0.000002983 10 7 0.000021180 0.000000411 -0.000001705 11 6 -0.000042452 -0.000011073 -0.000002473 12 6 -0.000012409 0.000011732 0.000023646 13 6 -0.000017164 0.000005071 0.000003044 14 6 -0.000002452 -0.000072992 0.000042229 15 6 -0.000016077 0.000032367 -0.000020940 16 6 0.000000349 -0.000005817 -0.000003504 17 6 0.000010324 0.000018847 0.000017363 18 6 0.000003428 -0.000009572 0.000001411 19 6 -0.000016640 -0.000009768 -0.000013742 20 6 0.000033535 0.000003662 0.000033307 21 6 0.000008743 0.000006959 -0.000032737 22 6 -0.000006993 -0.000020143 0.000009857 23 6 0.000002069 0.000002999 -0.000005982 24 6 -0.000004152 -0.000004402 0.000012487 25 6 0.000003808 0.000009389 -0.000004047 26 6 -0.000002872 0.000004249 -0.000006779 27 6 0.000002598 0.000011459 0.000000629 28 6 0.000020447 -0.000004588 -0.000010228 29 6 -0.000000054 -0.000003452 0.000012833 30 6 0.000006264 -0.000016318 -0.000007354 31 6 -0.000039055 0.000000424 0.000009593 32 1 0.000001063 0.000001042 -0.000004200 33 1 -0.000001329 -0.000005477 0.000000526 34 1 -0.000002858 -0.000001991 0.000000673 35 1 -0.000003125 0.000002217 0.000000809 36 1 0.000001767 0.000004343 0.000004062 37 1 0.000003407 -0.000006865 0.000000159 38 1 -0.000001140 -0.000005583 -0.000001596 39 1 0.000001193 -0.000001969 0.000003608 40 1 0.000000760 0.000002066 0.000001517 41 1 0.000000108 0.000002453 -0.000002631 42 1 0.000000857 0.000006233 -0.000001247 43 1 0.000006388 -0.000005371 -0.000002170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072992 RMS 0.000015331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045467 RMS 0.000007196 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= -5.70D-08 DEPred=-7.85D-08 R= 7.26D-01 Trust test= 7.26D-01 RLast= 3.94D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00198 0.00236 0.00915 0.01139 0.01179 Eigenvalues --- 0.01333 0.01468 0.01553 0.01693 0.01745 Eigenvalues --- 0.01784 0.01826 0.01983 0.02014 0.02045 Eigenvalues --- 0.02063 0.02071 0.02094 0.02128 0.02137 Eigenvalues --- 0.02170 0.02172 0.02189 0.02203 0.02206 Eigenvalues --- 0.02249 0.02276 0.02294 0.02327 0.02328 Eigenvalues --- 0.02453 0.02499 0.02509 0.03194 0.04409 Eigenvalues --- 0.04457 0.05506 0.06543 0.07316 0.07459 Eigenvalues --- 0.08172 0.08405 0.09443 0.12703 0.13593 Eigenvalues --- 0.15675 0.15853 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16055 0.16077 Eigenvalues --- 0.16481 0.17428 0.20052 0.22023 0.22302 Eigenvalues --- 0.22905 0.23152 0.23528 0.23680 0.23731 Eigenvalues --- 0.23891 0.24178 0.24675 0.24921 0.24947 Eigenvalues --- 0.24998 0.25142 0.25260 0.25783 0.25871 Eigenvalues --- 0.27129 0.27668 0.29032 0.32997 0.34241 Eigenvalues --- 0.34307 0.34386 0.34951 0.35127 0.35312 Eigenvalues --- 0.35358 0.35383 0.35452 0.35511 0.35604 Eigenvalues --- 0.35801 0.35837 0.36057 0.36420 0.38261 Eigenvalues --- 0.39788 0.41034 0.41605 0.42214 0.42352 Eigenvalues --- 0.43647 0.44155 0.44638 0.45370 0.45569 Eigenvalues --- 0.46362 0.46577 0.46631 0.47030 0.48449 Eigenvalues --- 0.48936 0.49802 0.51526 0.51972 0.52201 Eigenvalues --- 0.53590 0.54079 0.55490 0.56454 0.57089 Eigenvalues --- 0.59907 0.65484 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.07930565D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97396 0.55134 -0.37216 -0.22607 0.03830 RFO-DIIS coefs: 0.01125 0.01304 0.01034 Iteration 1 RMS(Cart)= 0.00070914 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35564 -0.00001 -0.00003 -0.00003 -0.00006 3.35558 R2 3.20169 -0.00001 -0.00005 0.00001 -0.00004 3.20165 R3 2.53899 0.00001 0.00001 0.00001 0.00002 2.53901 R4 2.57873 -0.00002 -0.00002 -0.00003 -0.00005 2.57867 R5 1.82667 0.00003 -0.00009 0.00008 -0.00001 1.82666 R6 2.66512 -0.00005 0.00005 -0.00010 -0.00006 2.66506 R7 2.56919 -0.00001 0.00002 -0.00001 0.00001 2.56919 R8 2.49256 0.00001 0.00001 0.00002 0.00003 2.49260 R9 2.55523 -0.00001 -0.00000 0.00000 -0.00000 2.55523 R10 2.49551 0.00000 -0.00000 0.00000 0.00000 2.49551 R11 2.54859 -0.00001 -0.00002 -0.00002 -0.00003 2.54855 R12 2.72238 0.00001 0.00003 0.00000 0.00003 2.72241 R13 2.53094 0.00000 -0.00000 0.00000 -0.00000 2.53094 R14 2.53842 0.00000 0.00002 -0.00000 0.00002 2.53845 R15 2.19685 -0.00001 0.00001 -0.00001 0.00000 2.19686 R16 2.04377 0.00000 -0.00001 0.00002 0.00001 2.04378 R17 2.04144 0.00001 -0.00002 0.00003 0.00001 2.04144 R18 2.92600 0.00000 -0.00002 0.00001 -0.00001 2.92599 R19 2.05639 0.00001 -0.00001 0.00002 0.00000 2.05640 R20 2.06592 0.00001 -0.00002 0.00003 0.00001 2.06593 R21 2.96599 0.00001 0.00000 0.00002 0.00003 2.96602 R22 2.78975 -0.00001 -0.00006 0.00001 -0.00005 2.78971 R23 2.64299 0.00000 0.00001 -0.00001 0.00000 2.64299 R24 2.63796 -0.00002 0.00002 -0.00002 0.00000 2.63796 R25 2.62269 -0.00000 -0.00001 -0.00001 -0.00001 2.62268 R26 2.04735 0.00000 -0.00001 0.00002 0.00000 2.04735 R27 2.64305 -0.00001 0.00002 -0.00003 -0.00001 2.64304 R28 2.59922 -0.00001 0.00002 -0.00003 -0.00000 2.59922 R29 2.05767 0.00000 -0.00001 0.00001 0.00000 2.05767 R30 2.57937 0.00001 0.00000 0.00001 0.00002 2.57938 R31 2.61836 0.00002 -0.00001 0.00003 0.00003 2.61838 R32 2.05017 0.00000 0.00000 0.00001 0.00001 2.05018 R33 2.64176 0.00000 0.00001 -0.00001 0.00001 2.64176 R34 2.04340 0.00001 -0.00001 0.00002 0.00001 2.04341 R35 2.78143 -0.00001 0.00001 -0.00003 -0.00002 2.78141 R36 2.64878 -0.00000 0.00001 -0.00001 -0.00000 2.64878 R37 2.64965 -0.00001 -0.00000 -0.00002 -0.00002 2.64963 R38 2.61903 0.00001 0.00001 0.00001 0.00002 2.61905 R39 2.05020 0.00001 -0.00002 0.00002 0.00000 2.05020 R40 2.64884 -0.00001 -0.00000 -0.00001 -0.00002 2.64882 R41 2.04949 0.00000 -0.00002 0.00002 -0.00000 2.04949 R42 2.64938 -0.00001 0.00001 -0.00001 -0.00001 2.64938 R43 2.70252 0.00001 -0.00001 0.00003 0.00002 2.70254 R44 2.61820 0.00001 0.00000 0.00002 0.00002 2.61822 R45 2.04975 0.00000 -0.00002 0.00001 -0.00000 2.04975 R46 2.04887 0.00000 -0.00001 0.00001 0.00001 2.04887 A1 1.55379 0.00001 -0.00000 0.00002 0.00002 1.55381 A2 1.89909 0.00000 0.00006 -0.00004 0.00003 1.89911 A3 1.78696 -0.00000 -0.00004 0.00004 -0.00000 1.78696 A4 1.78445 -0.00000 -0.00001 0.00002 0.00001 1.78446 A5 1.91504 0.00001 0.00000 0.00001 0.00001 1.91505 A6 2.10954 0.00000 -0.00000 0.00003 0.00003 2.10957 A7 2.25802 -0.00001 -0.00000 -0.00004 -0.00004 2.25797 A8 1.95996 0.00000 -0.00000 0.00001 0.00001 1.95996 A9 2.01221 0.00000 0.00003 -0.00004 -0.00001 2.01220 A10 2.15048 -0.00000 -0.00001 0.00001 -0.00001 2.15048 A11 2.12047 -0.00000 -0.00001 0.00003 0.00002 2.12049 A12 1.92609 -0.00000 0.00002 -0.00003 -0.00001 1.92609 A13 2.21529 -0.00000 0.00003 -0.00000 0.00002 2.21531 A14 2.14180 0.00000 -0.00005 0.00003 -0.00002 2.14179 A15 1.96377 0.00000 0.00001 -0.00000 0.00001 1.96378 A16 1.87651 -0.00000 -0.00003 0.00000 -0.00003 1.87649 A17 1.90966 -0.00001 0.00003 -0.00006 -0.00003 1.90963 A18 1.91890 -0.00000 0.00003 -0.00000 0.00003 1.91893 A19 1.88159 0.00000 0.00001 0.00003 0.00003 1.88163 A20 1.91328 0.00000 -0.00005 0.00003 -0.00002 1.91327 A21 1.83691 0.00000 0.00003 -0.00001 0.00002 1.83692 A22 1.94757 -0.00000 0.00012 -0.00014 -0.00002 1.94755 A23 1.95629 0.00001 -0.00014 0.00021 0.00007 1.95636 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2.07023 A61 2.09063 0.00000 -0.00001 0.00001 -0.00000 2.09063 A62 2.10075 0.00000 -0.00001 0.00000 -0.00000 2.10075 A63 2.09181 -0.00000 0.00002 -0.00002 0.00000 2.09181 A64 2.09372 -0.00000 0.00002 -0.00002 0.00000 2.09372 A65 2.09323 0.00000 -0.00001 0.00001 0.00000 2.09323 A66 2.09624 0.00000 -0.00001 0.00001 -0.00001 2.09624 A67 2.09078 0.00000 -0.00002 0.00001 -0.00001 2.09077 A68 2.09153 -0.00000 0.00002 -0.00002 0.00000 2.09153 A69 2.10088 0.00000 -0.00000 0.00001 0.00000 2.10089 A70 2.10669 0.00000 0.00001 -0.00000 0.00001 2.10670 A71 2.07597 0.00000 0.00001 -0.00001 0.00001 2.07597 A72 2.10052 -0.00000 -0.00002 0.00001 -0.00001 2.10051 A73 3.14047 0.00000 -0.00007 0.00007 -0.00000 3.14047 A74 3.14085 0.00003 0.00047 0.00012 0.00059 3.14144 D1 -0.00522 0.00000 0.00013 -0.00009 0.00005 -0.00518 D2 3.08526 0.00000 0.00019 -0.00010 0.00009 3.08535 D3 -0.00154 -0.00000 -0.00015 0.00014 -0.00001 -0.00155 D4 3.12982 0.00000 0.00001 0.00007 0.00008 3.12990 D5 -2.89502 0.00000 0.00047 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0.00001 -0.00004 -1.31335 D24 2.85450 -0.00000 -0.00006 0.00001 -0.00006 2.85445 D25 0.77776 0.00000 -0.00001 -0.00000 -0.00001 0.77776 D26 0.01079 -0.00000 -0.00008 0.00001 -0.00007 0.01072 D27 -3.08180 -0.00000 -0.00013 0.00002 -0.00011 -3.08191 D28 -0.01225 0.00000 -0.00004 0.00010 0.00006 -0.01219 D29 3.14088 0.00000 -0.00000 0.00001 0.00001 3.14088 D30 1.13683 -0.00001 0.00020 -0.00020 -0.00000 1.13683 D31 -0.96893 -0.00000 0.00001 0.00001 0.00002 -0.96891 D32 -3.02089 0.00001 0.00004 0.00006 0.00010 -3.02078 D33 -3.05538 -0.00001 0.00018 -0.00020 -0.00001 -3.05539 D34 1.12205 -0.00000 -0.00000 0.00001 0.00001 1.12206 D35 -0.92991 0.00001 0.00003 0.00006 0.00009 -0.92982 D36 -0.97043 -0.00001 0.00014 -0.00014 0.00000 -0.97043 D37 -3.07619 0.00000 -0.00004 0.00007 0.00003 -3.07616 D38 1.15504 0.00001 -0.00001 0.00012 0.00011 1.15515 D39 -0.05358 0.00000 -0.00001 0.00007 0.00006 -0.05352 D40 -3.13374 0.00000 -0.00005 0.00005 0.00000 -3.13374 D41 1.98490 0.00000 0.00013 -0.00007 0.00006 1.98496 D42 -1.09527 0.00000 0.00009 -0.00009 0.00000 -1.09526 D43 -2.18659 -0.00001 0.00013 -0.00009 0.00004 -2.18655 D44 1.01644 -0.00001 0.00009 -0.00011 -0.00002 1.01642 D45 0.10821 0.00000 -0.00042 0.00010 -0.00032 0.10788 D46 -3.02108 0.00000 -0.00033 0.00009 -0.00025 -3.02132 D47 -1.94666 -0.00001 -0.00036 -0.00004 -0.00041 -1.94707 D48 1.20724 -0.00001 -0.00028 -0.00005 -0.00033 1.20691 D49 2.23563 0.00000 -0.00039 0.00003 -0.00036 2.23527 D50 -0.89365 0.00000 -0.00030 0.00002 -0.00028 -0.89393 D51 -3.10593 0.00000 -0.00011 0.00004 -0.00007 -3.10600 D52 -0.03590 0.00000 0.00002 0.00000 0.00003 -0.03588 D53 -0.02392 -0.00000 -0.00008 0.00006 -0.00001 -0.02393 D54 3.04611 -0.00000 0.00006 0.00002 0.00008 3.04619 D55 0.06231 0.00000 0.00023 -0.00007 0.00015 0.06247 D56 -3.12469 -0.00000 0.00023 -0.00006 0.00017 -3.12452 D57 -3.01868 0.00000 0.00019 -0.00009 0.00010 -3.01858 D58 0.07750 0.00000 0.00020 -0.00008 0.00012 0.07762 D59 -3.13978 -0.00000 0.00001 -0.00012 -0.00011 -3.13989 D60 -0.06330 -0.00000 -0.00011 0.00001 -0.00010 -0.06340 D61 0.07067 -0.00000 -0.00012 -0.00008 -0.00020 0.07047 D62 -3.13604 -0.00000 -0.00024 0.00005 -0.00019 -3.13623 D63 -3.11158 0.00000 0.00005 0.00006 0.00011 -3.11147 D64 0.10080 0.00000 0.00009 0.00010 0.00019 0.10099 D65 0.09595 0.00000 0.00017 -0.00008 0.00009 0.09605 D66 -2.97485 0.00000 0.00020 -0.00003 0.00017 -2.97468 D67 -0.04175 0.00000 -0.00005 0.00007 0.00001 -0.04173 D68 3.02570 0.00000 -0.00009 0.00002 -0.00007 3.02564 D69 3.05061 -0.00000 -0.00013 0.00003 -0.00010 3.05051 D70 -0.04451 -0.00000 -0.00013 0.00001 -0.00012 -0.04463 D71 0.07832 0.00000 0.00001 0.00006 0.00007 0.07839 D72 -3.11885 0.00000 0.00007 0.00004 0.00011 -3.11873 D73 -3.07537 0.00000 -0.00007 0.00007 -0.00001 -3.07538 D74 0.01064 0.00000 -0.00001 0.00005 0.00004 0.01068 D75 0.00814 0.00000 0.00015 -0.00017 -0.00002 0.00812 D76 3.13747 0.00000 0.00010 -0.00007 0.00003 3.13750 D77 -3.12222 -0.00000 -0.00003 -0.00009 -0.00012 -3.12235 D78 0.00710 -0.00000 -0.00008 0.00001 -0.00007 0.00703 D79 -3.05649 -0.00001 -0.00044 -0.00022 -0.00067 -3.05715 D80 0.08438 -0.00001 -0.00045 -0.00021 -0.00066 0.08373 D81 0.09798 -0.00001 -0.00040 -0.00033 -0.00072 0.09726 D82 -3.04433 -0.00001 -0.00040 -0.00031 -0.00071 -3.04505 D83 -3.13860 -0.00000 -0.00002 -0.00000 -0.00002 -3.13863 D84 0.01071 -0.00000 -0.00006 -0.00002 -0.00008 0.01063 D85 0.00371 -0.00000 -0.00002 -0.00002 -0.00003 0.00367 D86 -3.13016 -0.00000 -0.00006 -0.00004 -0.00009 -3.13025 D87 3.13892 0.00000 0.00002 0.00000 0.00002 3.13894 D88 -0.00169 0.00000 0.00003 -0.00000 0.00002 -0.00167 D89 -0.00337 0.00000 0.00001 0.00002 0.00003 -0.00334 D90 3.13920 0.00000 0.00002 0.00001 0.00003 3.13923 D91 -0.00140 0.00000 0.00001 0.00001 0.00002 -0.00138 D92 -3.14027 -0.00000 -0.00001 -0.00000 -0.00001 -3.14028 D93 3.13262 0.00000 0.00005 0.00003 0.00008 3.13270 D94 -0.00625 0.00000 0.00003 0.00002 0.00005 -0.00620 D95 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D96 -3.14158 -0.00000 -0.00002 -0.00001 -0.00003 3.14158 D97 3.13759 0.00000 0.00002 0.00001 0.00003 3.13762 D98 -0.00269 -0.00000 0.00001 0.00000 0.00001 -0.00269 D99 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D100 -3.14077 0.00000 0.00000 -0.00001 -0.00000 -3.14077 D101 -3.14128 0.00000 0.00001 0.00001 0.00002 -3.14126 D102 -0.00049 0.00000 0.00002 0.00000 0.00002 -0.00047 D103 0.00073 -0.00000 -0.00001 -0.00001 -0.00001 0.00072 D104 3.14133 -0.00000 -0.00001 0.00000 -0.00001 3.14132 D105 -3.14006 0.00000 -0.00001 -0.00000 -0.00001 -3.14007 D106 0.00054 0.00000 -0.00002 0.00000 -0.00001 0.00053 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003984 0.000006 NO RMS Displacement 0.000709 0.000004 NO Predicted change in Energy=-4.578363D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181992 5.343831 7.722675 2 9 0 -0.333469 7.425828 1.450703 3 9 0 2.957889 10.171486 4.812013 4 8 0 2.718338 5.928304 5.038126 5 1 0 1.768547 5.751611 5.005775 6 7 0 5.166509 6.081906 1.617915 7 7 0 4.922288 8.144338 2.519602 8 7 0 4.750187 7.189107 3.461026 9 7 0 1.882859 7.715082 8.752421 10 7 0 -0.099434 9.167942 15.949458 11 6 0 5.169000 7.429380 1.437072 12 6 0 4.895182 5.969543 2.903834 13 6 0 4.417881 7.540163 4.818141 14 6 0 2.918725 7.320759 5.137245 15 6 0 2.017170 8.107631 4.121608 16 6 0 1.203680 7.407836 3.224593 17 6 0 0.443617 8.114672 2.303262 18 6 0 0.412107 9.512938 2.296695 19 6 0 1.252548 10.172466 3.163028 20 6 0 2.056891 9.500473 4.037413 21 6 0 2.567529 7.838412 6.474410 22 6 0 2.203866 7.115073 7.598857 23 6 0 1.742429 5.492016 9.352178 24 6 0 1.633145 6.832445 9.733755 25 6 0 1.264301 7.311178 11.075820 26 6 0 1.093308 6.429088 12.151629 27 6 0 0.742350 6.902371 13.406087 28 6 0 0.557290 8.277524 13.604745 29 6 0 0.728977 9.168693 12.536141 30 6 0 1.079504 8.685087 11.285989 31 6 0 0.195109 8.769366 14.897866 32 1 0 5.364055 7.898614 0.482368 33 1 0 4.794495 5.054009 3.468347 34 1 0 1.193417 6.325442 3.178802 35 1 0 -0.314004 10.021018 1.664034 36 1 0 2.581064 8.915253 6.605792 37 1 0 1.574560 4.610187 9.955058 38 1 0 1.239920 5.362070 12.021158 39 1 0 0.612687 6.214936 14.234857 40 1 0 0.586001 10.232503 12.692333 41 1 0 1.214361 9.366114 10.453197 42 1 0 4.677908 8.587468 4.958550 43 1 0 5.000223 6.921838 5.506421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071060 0.000000 3 F 5.690363 5.447025 0.000000 4 O 2.799300 4.942237 4.255949 0.000000 5 H 2.778267 4.456457 4.581198 0.966628 0.000000 6 N 6.835217 5.664260 5.639586 4.208916 4.809660 7 N 6.513373 5.411265 3.636391 4.013871 4.674642 8 N 5.306818 5.471836 3.732571 2.864485 3.652782 9 N 2.602438 7.636154 4.766175 4.205542 4.231505 10 N 9.354608 14.604918 11.592973 11.725710 11.615717 11 C 7.265022 5.502488 4.878359 4.607229 5.207075 12 C 5.565442 5.618821 5.005055 3.048861 3.773790 13 C 4.273101 5.824778 3.009232 2.352643 3.202045 14 C 3.336985 4.917154 2.869487 1.410287 1.949979 15 C 4.542404 3.622719 2.370888 2.465989 2.528713 16 C 5.044795 2.347304 3.637983 2.787849 2.496951 17 C 6.330051 1.343587 4.104373 4.175408 3.826626 18 C 7.067900 2.372259 3.638889 5.067913 4.829764 19 C 6.705965 3.604376 2.372201 4.865947 4.817253 20 C 5.556481 4.087669 1.364574 3.768199 3.882632 21 C 2.815979 5.815809 2.891225 2.394612 2.673948 22 C 1.775699 6.658411 4.204369 2.868875 2.961858 23 C 1.694242 8.395373 6.632337 4.444524 4.354227 24 C 2.561572 8.533968 6.093250 4.903473 4.851838 25 C 3.994520 9.757504 7.091183 6.362414 6.287444 26 C 4.688139 10.841540 8.447022 7.313921 7.209588 27 C 6.066530 12.015099 9.458004 8.653098 8.540643 28 C 6.770890 12.216364 9.309248 9.141986 9.043763 29 C 6.317458 11.271792 8.101592 8.407015 8.334480 30 C 5.007662 10.015741 6.902904 7.022921 6.965713 31 C 8.195447 13.524447 10.550987 10.566588 10.461167 32 H 8.311106 5.798533 5.449900 5.624666 6.164293 33 H 5.000847 5.999369 5.600637 2.745729 3.465067 34 H 4.752644 2.555104 4.535725 2.437250 1.999471 35 H 8.050665 2.604015 4.542873 6.109820 5.807933 36 H 3.763209 6.106376 2.222108 3.376134 3.637151 37 H 2.427085 9.159283 7.700166 5.217459 5.082901 38 H 4.400544 10.884354 8.834800 7.160243 7.046048 39 H 6.755002 12.876181 10.485430 9.439056 9.312713 40 H 7.151490 11.623127 8.229765 9.036585 8.975521 41 H 4.956896 9.338382 5.959150 6.588131 6.560957 42 H 4.938741 6.226419 2.342872 3.304149 4.063089 43 H 3.917182 6.719458 3.900454 2.532471 3.473299 6 7 8 9 10 6 N 0.000000 7 N 2.264135 0.000000 8 N 2.190040 1.352170 0.000000 9 N 8.021894 6.947692 6.041281 0.000000 10 N 15.577127 14.374509 13.542362 7.605106 0.000000 11 C 1.359557 1.320569 2.080751 8.024629 15.536678 12 C 1.319026 2.208642 1.348637 6.806391 14.330536 13 C 3.595608 2.429555 1.440635 4.683534 12.122790 14 C 4.355798 3.397735 2.486221 3.781270 11.376525 15 C 4.504484 3.317753 2.957945 4.649361 12.062434 16 C 4.476998 3.855839 3.561103 5.577864 12.911944 17 C 5.187248 4.483991 4.554517 6.619874 13.697553 18 C 5.902293 4.718526 5.057153 6.860889 13.666699 19 C 5.868487 4.241968 4.606811 6.138187 12.896888 20 C 5.216348 3.514734 3.595620 5.044721 12.110208 21 C 5.781483 4.612915 3.777046 2.381873 9.932618 22 C 6.753988 5.852182 4.859103 1.339315 8.902360 23 C 8.478863 7.989394 6.828792 2.306827 7.773609 24 C 8.883402 8.036388 7.013579 1.343287 6.862313 25 C 10.304867 9.342585 8.375643 2.438019 5.390705 26 C 11.299143 10.506147 9.459227 3.719112 4.831921 27 C 12.617739 11.727315 10.726100 4.859822 3.508582 28 C 13.028803 11.914333 11.029962 5.061474 2.592646 29 C 12.183086 10.907072 10.121591 4.214376 3.512407 30 C 10.814426 9.586915 8.771655 2.829357 4.834355 31 C 14.432406 13.264927 12.411578 6.459606 1.162526 32 H 2.151492 2.099014 3.122921 8.974753 16.452714 33 H 2.149201 3.235210 2.135570 6.593964 14.023307 34 H 4.275644 4.200882 3.670991 5.785469 13.146898 35 H 6.749426 5.627849 6.074120 7.771021 14.312481 36 H 6.292161 4.772063 4.192163 2.556544 9.723838 37 H 9.196521 8.887267 7.675147 3.343913 7.714157 38 H 11.142878 10.563164 9.430584 4.078564 5.631170 39 H 13.414253 12.631011 11.582027 5.824163 3.488154 40 H 12.682714 11.253812 10.574486 4.852027 3.494564 41 H 10.220943 8.842137 8.132151 2.462811 5.654576 42 H 4.204333 2.490894 2.050175 4.792370 11.998334 43 H 3.981659 3.228261 2.077881 4.569869 11.836744 11 12 13 14 15 11 C 0.000000 12 C 2.087460 0.000000 13 C 3.465268 2.521752 0.000000 14 C 4.332069 3.274186 1.548365 0.000000 15 C 4.195330 3.786469 2.563317 1.569550 0.000000 16 C 4.349650 3.974765 3.589986 2.570448 1.398612 17 C 4.852747 4.977820 4.738085 3.845506 2.404683 18 C 5.263858 5.746497 5.127939 4.376929 2.807388 19 C 5.083507 5.567811 4.437088 3.847845 2.401472 20 C 4.553726 4.669943 3.166485 2.589120 1.395950 21 C 5.684165 4.653993 2.501196 1.476249 2.431265 22 C 6.845320 5.531606 3.579797 2.571549 3.620951 23 C 8.839891 7.193680 5.648933 4.742745 5.854552 24 C 9.038449 7.617960 5.693758 4.797819 5.767995 25 C 10.400294 9.042380 7.011137 6.164728 7.040043 26 C 11.507110 10.009353 8.128181 7.302658 8.255438 27 C 12.772247 11.331968 9.363180 8.560689 9.448776 28 C 13.039918 11.775125 9.625605 8.842529 9.596353 29 C 12.080080 10.971470 8.707907 7.934325 8.578441 30 C 10.737875 9.601776 7.368085 6.561340 7.248519 31 C 14.412776 13.182810 10.997436 10.236516 10.949225 32 H 1.081521 3.131238 4.452265 5.289749 4.948677 33 H 3.147812 1.080285 2.853899 3.382586 4.179101 34 H 4.478567 3.728986 3.815776 2.793357 2.177992 35 H 6.068891 6.714698 6.204335 5.459407 3.890385 36 H 5.968325 5.266578 2.908688 2.193868 2.672339 37 H 9.665606 7.911646 6.561794 5.689051 6.815948 38 H 11.477557 9.841523 8.168659 7.351402 8.399114 39 H 13.638847 12.115777 10.242571 9.450248 10.384250 40 H 12.471659 11.513322 9.161600 8.426103 8.945426 41 H 10.033973 9.059692 6.734277 5.945391 6.505174 42 H 3.739405 3.335056 1.088199 2.175134 2.830237 43 H 4.104349 2.773330 1.093241 2.151293 3.496057 16 17 18 19 20 16 C 0.000000 17 C 1.387862 0.000000 18 C 2.432907 1.398637 0.000000 19 C 2.765747 2.372358 1.375446 0.000000 20 C 2.401620 2.744153 2.394905 1.364951 0.000000 21 C 3.550604 4.688901 4.990309 4.259370 2.993685 22 C 4.496696 5.669303 6.088767 5.470762 4.289012 23 C 6.442664 7.632329 8.229059 7.775100 6.664334 24 C 6.548642 7.633564 7.999115 7.380721 6.304462 25 C 7.852056 8.847423 9.091040 8.414237 7.413527 26 C 8.981209 10.012673 10.348618 9.738233 8.729399 27 C 10.204467 11.172808 11.416774 10.764482 9.810719 28 C 10.436557 11.303227 11.376261 10.635019 9.761057 29 C 9.488461 10.290976 10.250130 9.441235 8.608241 30 C 8.162898 9.023254 9.051971 8.259827 7.359484 31 C 11.795604 12.614056 12.624955 11.865634 11.043106 32 H 5.006933 5.251004 5.515398 5.409328 5.112889 33 H 4.300450 5.445660 6.360829 6.231951 5.252557 34 H 1.083411 2.128406 3.398337 3.847511 3.400533 35 H 3.401092 2.148664 1.088872 2.173478 3.394854 36 H 3.949937 4.870459 4.861061 3.898482 2.685853 37 H 7.298188 8.491785 9.167267 8.784891 7.691948 38 H 9.031392 10.131555 10.605667 10.080007 9.029619 39 H 11.090455 12.083068 12.386959 11.775264 10.810566 40 H 9.899413 10.603692 10.421963 9.552777 8.809485 41 H 7.489171 8.281400 8.197176 7.334727 6.472263 42 H 4.058128 5.020289 5.112634 4.179618 2.924346 43 H 4.456082 5.696115 6.169842 5.486632 4.179778 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 3.803671 2.433387 0.000000 24 C 3.536718 2.227867 1.397961 0.000000 25 C 4.811378 3.607008 2.551254 1.471859 0.000000 26 C 6.032441 4.736206 3.022646 2.510027 1.401673 27 C 7.228804 5.992094 4.407203 3.779475 2.422747 28 C 7.421291 6.335076 5.219954 4.269692 2.798062 29 C 6.472596 5.547019 4.968164 3.758848 2.422699 30 C 5.107091 4.162221 3.791411 2.479563 1.402123 31 C 8.800549 7.749020 6.624943 5.699793 4.228181 32 H 6.612772 7.825928 9.878331 10.032177 11.374282 33 H 4.663549 5.293435 6.642773 7.239635 8.685086 34 H 3.877923 4.602326 6.253526 6.589220 7.958617 35 H 6.017201 7.071514 9.156873 8.892625 9.920483 36 H 1.084911 2.090241 4.468165 3.875667 4.928293 37 H 4.849983 3.496020 1.081326 2.234018 2.940700 38 H 6.217816 4.853757 2.718980 2.747516 2.166399 39 H 8.165881 6.883211 5.063544 4.656454 3.406737 40 H 6.951309 6.187032 5.913220 4.627104 3.406956 41 H 4.471653 3.767434 4.061986 2.666918 2.147770 42 H 2.704185 3.906412 6.123956 5.929020 7.120577 43 H 2.774006 3.497891 5.239033 5.405142 6.717656 26 27 28 29 30 26 C 0.000000 27 C 1.385941 0.000000 28 C 2.411550 1.401697 0.000000 29 C 2.790344 2.427591 1.401989 0.000000 30 C 2.416414 2.790442 2.411523 1.385504 0.000000 31 C 3.718263 2.451641 1.430121 2.454021 3.719531 32 H 12.512812 13.761366 13.980176 12.976536 11.648784 33 H 9.538816 10.890133 11.449520 10.755647 9.386236 34 H 8.973984 10.253471 10.626173 9.790790 8.444370 35 H 11.174620 12.194985 12.098739 10.955225 9.813694 36 H 6.257056 7.326430 7.313529 6.217998 4.920560 37 H 2.892218 4.225670 5.272988 5.306314 4.315237 38 H 1.084917 2.130289 3.387270 3.875132 3.407147 39 H 2.148649 1.084545 2.157400 3.409375 3.874969 40 H 3.875008 3.409350 2.157606 1.084680 2.148452 41 H 3.394916 3.874582 3.398386 2.147843 1.084218 42 H 8.321560 9.470431 9.582914 8.564564 7.279734 43 H 7.724350 8.974106 9.335972 8.526949 7.203089 31 32 33 34 35 31 C 0.000000 32 H 15.338931 0.000000 33 H 12.868260 4.163202 0.000000 34 H 12.012736 5.209592 3.829900 0.000000 35 H 13.302636 6.175864 7.350067 4.268972 0.000000 36 H 8.629748 6.802567 5.445369 4.514083 5.833104 37 H 6.605528 10.719416 7.255507 7.000358 10.078930 38 H 4.580037 12.513442 9.267172 8.894802 11.462569 39 H 2.671903 14.647226 11.608316 11.071847 13.167026 40 H 2.675433 13.317661 11.384645 10.302493 11.066983 41 H 4.598920 10.899126 8.955430 7.884348 8.945064 42 H 10.904979 4.580559 3.836617 4.519507 6.150454 43 H 10.709888 5.131040 2.772157 4.501696 7.253265 36 37 38 39 40 36 H 0.000000 37 H 5.546551 0.000000 38 H 6.614376 2.223979 0.000000 39 H 8.328796 4.670877 2.453826 0.000000 40 H 6.539221 6.330905 4.959759 4.303596 0.000000 41 H 4.107758 4.795490 4.300178 4.959121 2.481773 42 H 2.686560 7.100325 8.491372 10.402153 8.902879 43 H 3.321844 6.072007 7.682093 9.794681 9.059978 41 42 43 41 H 0.000000 42 H 6.541681 0.000000 43 H 6.691623 1.782799 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155627 0.0582994 0.0551776 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2310704116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000702 -0.000459 0.000304 Rot= 1.000000 0.000008 -0.000003 -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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3279 1811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2019 725. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367110 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004352 0.000009550 -0.000003718 2 9 -0.000005055 0.000000276 -0.000001224 3 9 -0.000006136 -0.000007227 -0.000004157 4 8 0.000030616 0.000035419 -0.000009542 5 1 -0.000027911 -0.000006180 0.000006358 6 7 0.000001990 0.000003537 -0.000004548 7 7 0.000000759 0.000008976 0.000010662 8 7 0.000001153 0.000007713 -0.000016214 9 7 -0.000006225 0.000002380 0.000000650 10 7 0.000001011 -0.000001980 -0.000007925 11 6 -0.000008266 -0.000018171 0.000010017 12 6 0.000001250 0.000005005 0.000004646 13 6 -0.000003560 0.000010234 -0.000004231 14 6 0.000004188 -0.000063361 0.000025587 15 6 -0.000017994 0.000035389 -0.000017890 16 6 -0.000003702 -0.000011662 0.000001295 17 6 0.000008651 0.000010315 0.000007651 18 6 0.000001951 -0.000004239 0.000003087 19 6 -0.000011842 -0.000009649 -0.000012915 20 6 0.000017385 -0.000001483 0.000018371 21 6 0.000004551 0.000011812 -0.000013598 22 6 -0.000003462 -0.000012721 0.000003680 23 6 -0.000000783 0.000001370 0.000007864 24 6 0.000001664 -0.000003593 -0.000003469 25 6 0.000003942 0.000001161 -0.000002097 26 6 -0.000003963 0.000006118 0.000005255 27 6 0.000003531 0.000001178 -0.000009424 28 6 -0.000000152 0.000001268 -0.000005551 29 6 0.000001038 -0.000007972 0.000001333 30 6 0.000003740 0.000000350 0.000001854 31 6 0.000002115 0.000002151 0.000014856 32 1 -0.000000676 0.000000760 -0.000001267 33 1 -0.000000330 -0.000004732 -0.000003748 34 1 0.000001202 -0.000000547 -0.000004434 35 1 -0.000001028 0.000003153 -0.000000411 36 1 0.000001472 0.000001545 0.000001303 37 1 0.000002719 -0.000003024 0.000000572 38 1 -0.000000631 -0.000004541 -0.000001086 39 1 0.000000749 -0.000002335 0.000003316 40 1 0.000000102 0.000002996 0.000001178 41 1 0.000000393 0.000000709 -0.000000831 42 1 -0.000001419 0.000005026 0.000000261 43 1 0.000002613 -0.000004976 -0.000001515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063361 RMS 0.000010484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028968 RMS 0.000004674 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= -4.46D-08 DEPred=-4.58D-08 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.99D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00203 0.00242 0.00914 0.01092 0.01178 Eigenvalues --- 0.01251 0.01490 0.01552 0.01684 0.01738 Eigenvalues --- 0.01784 0.01820 0.01985 0.02014 0.02056 Eigenvalues --- 0.02063 0.02072 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02183 0.02199 0.02206 0.02225 Eigenvalues --- 0.02270 0.02278 0.02323 0.02326 0.02381 Eigenvalues --- 0.02496 0.02502 0.02531 0.03197 0.04424 Eigenvalues --- 0.05513 0.06361 0.06623 0.07137 0.07488 Eigenvalues --- 0.07905 0.08241 0.09488 0.12704 0.13338 Eigenvalues --- 0.15672 0.15866 0.15983 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16048 0.16163 Eigenvalues --- 0.16508 0.17435 0.20041 0.22025 0.22254 Eigenvalues --- 0.22897 0.23300 0.23585 0.23627 0.23719 Eigenvalues --- 0.23819 0.24089 0.24475 0.24931 0.24969 Eigenvalues --- 0.25006 0.25052 0.25237 0.25725 0.25870 Eigenvalues --- 0.27381 0.27782 0.29948 0.32786 0.34229 Eigenvalues --- 0.34383 0.34680 0.34959 0.35114 0.35313 Eigenvalues --- 0.35361 0.35419 0.35448 0.35513 0.35626 Eigenvalues --- 0.35791 0.35844 0.36181 0.36342 0.38336 Eigenvalues --- 0.39881 0.40993 0.41483 0.41644 0.42358 Eigenvalues --- 0.43675 0.43827 0.44482 0.45405 0.45700 Eigenvalues --- 0.46459 0.46580 0.46751 0.47222 0.48669 Eigenvalues --- 0.48824 0.49713 0.51566 0.51839 0.52161 Eigenvalues --- 0.53605 0.54086 0.55590 0.56088 0.56901 Eigenvalues --- 0.60222 0.67357 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.23059438D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.87892 -0.63279 -0.24614 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00105217 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35558 -0.00001 -0.00007 -0.00001 -0.00008 3.35550 R2 3.20165 0.00001 -0.00006 0.00003 -0.00002 3.20163 R3 2.53901 0.00000 0.00002 -0.00000 0.00002 2.53903 R4 2.57867 -0.00001 -0.00006 -0.00002 -0.00007 2.57860 R5 1.82666 0.00003 -0.00002 0.00005 0.00002 1.82668 R6 2.66506 -0.00003 -0.00005 -0.00004 -0.00009 2.66497 R7 2.56919 -0.00001 0.00001 -0.00002 -0.00001 2.56918 R8 2.49260 -0.00000 0.00005 -0.00002 0.00003 2.49262 R9 2.55523 -0.00001 0.00000 -0.00002 -0.00001 2.55522 R10 2.49551 0.00000 0.00000 0.00000 0.00001 2.49552 R11 2.54855 0.00000 -0.00004 0.00002 -0.00003 2.54853 R12 2.72241 -0.00000 0.00004 -0.00002 0.00002 2.72243 R13 2.53094 0.00000 -0.00000 -0.00001 -0.00001 2.53093 R14 2.53845 -0.00000 0.00002 -0.00000 0.00002 2.53847 R15 2.19686 -0.00001 0.00000 -0.00001 -0.00000 2.19685 R16 2.04378 0.00000 0.00001 -0.00000 0.00001 2.04378 R17 2.04144 0.00000 0.00001 0.00000 0.00001 2.04145 R18 2.92599 0.00000 -0.00002 0.00000 -0.00002 2.92597 R19 2.05640 0.00000 0.00000 0.00001 0.00001 2.05641 R20 2.06593 0.00000 0.00000 0.00001 0.00001 2.06594 R21 2.96602 0.00002 0.00001 0.00010 0.00010 2.96612 R22 2.78971 -0.00000 -0.00005 -0.00001 -0.00007 2.78964 R23 2.64299 0.00000 0.00000 0.00001 0.00001 2.64301 R24 2.63796 -0.00001 0.00001 -0.00002 -0.00001 2.63795 R25 2.62268 -0.00000 -0.00002 0.00000 -0.00001 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 -0.00001 -0.00001 -0.00000 -0.00001 2.64303 R28 2.59922 -0.00001 0.00000 -0.00003 -0.00003 2.59919 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57938 0.00001 0.00002 0.00000 0.00002 2.57940 R31 2.61838 0.00001 0.00002 0.00000 0.00003 2.61841 R32 2.05018 0.00000 0.00001 -0.00000 0.00001 2.05020 R33 2.64176 -0.00000 0.00001 -0.00001 0.00000 2.64176 R34 2.04341 0.00000 0.00001 0.00000 0.00001 2.04342 R35 2.78141 -0.00000 -0.00002 0.00001 -0.00001 2.78140 R36 2.64878 -0.00000 -0.00000 0.00000 -0.00000 2.64878 R37 2.64963 0.00000 -0.00003 0.00001 -0.00002 2.64961 R38 2.61905 -0.00001 0.00003 -0.00002 0.00001 2.61906 R39 2.05020 0.00000 -0.00000 0.00001 0.00001 2.05020 R40 2.64882 -0.00000 -0.00002 0.00001 -0.00001 2.64881 R41 2.04949 0.00000 -0.00000 0.00001 0.00001 2.04950 R42 2.64938 -0.00000 -0.00001 -0.00000 -0.00001 2.64936 R43 2.70254 0.00001 0.00002 0.00000 0.00002 2.70256 R44 2.61822 0.00000 0.00003 -0.00001 0.00002 2.61824 R45 2.04975 0.00000 -0.00001 0.00001 0.00000 2.04975 R46 2.04887 0.00000 0.00001 -0.00000 0.00001 2.04888 A1 1.55381 0.00000 0.00002 -0.00000 0.00002 1.55383 A2 1.89911 0.00000 0.00003 0.00001 0.00004 1.89915 A3 1.78696 -0.00001 0.00001 -0.00003 -0.00002 1.78694 A4 1.78446 -0.00001 0.00002 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0.00008 -3.13366 D41 1.98496 0.00000 0.00011 -0.00003 0.00008 1.98503 D42 -1.09526 0.00000 0.00001 0.00013 0.00015 -1.09512 D43 -2.18655 -0.00001 0.00011 -0.00013 -0.00003 -2.18657 D44 1.01642 -0.00000 0.00002 0.00002 0.00004 1.01646 D45 0.10788 0.00000 -0.00049 0.00003 -0.00046 0.10742 D46 -3.02132 0.00000 -0.00038 0.00007 -0.00031 -3.02163 D47 -1.94707 -0.00001 -0.00057 -0.00005 -0.00062 -1.94768 D48 1.20691 -0.00001 -0.00045 -0.00001 -0.00046 1.20645 D49 2.23527 0.00000 -0.00055 0.00010 -0.00045 2.23482 D50 -0.89393 0.00000 -0.00044 0.00014 -0.00029 -0.89423 D51 -3.10600 0.00000 -0.00010 0.00009 -0.00001 -3.10601 D52 -0.03588 -0.00000 0.00001 -0.00000 0.00001 -0.03587 D53 -0.02393 -0.00000 -0.00001 -0.00006 -0.00008 -0.02401 D54 3.04619 -0.00000 0.00010 -0.00016 -0.00006 3.04613 D55 0.06247 -0.00000 0.00020 -0.00007 0.00013 0.06260 D56 -3.12452 -0.00000 0.00025 -0.00015 0.00010 -3.12442 D57 -3.01858 0.00000 0.00011 0.00009 0.00020 -3.01838 D58 0.07762 -0.00000 0.00016 0.00000 0.00017 0.07779 D59 -3.13989 0.00000 -0.00014 0.00009 -0.00005 -3.13995 D60 -0.06340 0.00000 -0.00013 0.00006 -0.00007 -0.06347 D61 0.07047 0.00000 -0.00025 0.00018 -0.00007 0.07039 D62 -3.13623 0.00000 -0.00024 0.00015 -0.00009 -3.13632 D63 -3.11147 -0.00000 0.00014 -0.00003 0.00011 -3.11136 D64 0.10099 -0.00000 0.00024 -0.00009 0.00015 0.10114 D65 0.09605 -0.00000 0.00013 -0.00000 0.00012 0.09617 D66 -2.97468 -0.00000 0.00024 -0.00007 0.00017 -2.97452 D67 -0.04173 -0.00000 0.00002 -0.00006 -0.00003 -0.04177 D68 3.02564 0.00000 -0.00009 0.00001 -0.00008 3.02556 D69 3.05051 -0.00000 -0.00012 -0.00003 -0.00015 3.05036 D70 -0.04463 0.00000 -0.00017 0.00006 -0.00011 -0.04474 D71 0.07839 0.00000 0.00006 0.00011 0.00018 0.07857 D72 -3.11873 0.00000 0.00014 0.00010 0.00024 -3.11849 D73 -3.07538 0.00000 -0.00005 0.00007 0.00002 -3.07535 D74 0.01068 0.00000 0.00003 0.00006 0.00008 0.01077 D75 0.00812 0.00000 -0.00004 0.00006 0.00002 0.00814 D76 3.13750 0.00000 0.00003 0.00003 0.00006 3.13756 D77 -3.12235 -0.00000 -0.00016 -0.00002 -0.00017 -3.12252 D78 0.00703 -0.00000 -0.00008 -0.00004 -0.00013 0.00690 D79 -3.05715 -0.00001 -0.00084 -0.00034 -0.00118 -3.05833 D80 0.08373 -0.00001 -0.00083 -0.00031 -0.00114 0.08258 D81 0.09726 -0.00001 -0.00092 -0.00031 -0.00123 0.09603 D82 -3.04505 -0.00001 -0.00091 -0.00028 -0.00119 -3.04624 D83 -3.13863 0.00000 -0.00003 0.00001 -0.00002 -3.13865 D84 0.01063 -0.00000 -0.00011 -0.00002 -0.00012 0.01051 D85 0.00367 -0.00000 -0.00004 -0.00002 -0.00006 0.00362 D86 -3.13025 -0.00000 -0.00012 -0.00004 -0.00016 -3.13041 D87 3.13894 -0.00000 0.00002 -0.00001 0.00002 3.13896 D88 -0.00167 -0.00000 0.00003 -0.00001 0.00002 -0.00165 D89 -0.00334 0.00000 0.00003 0.00002 0.00005 -0.00329 D90 3.13923 0.00000 0.00004 0.00001 0.00005 3.13928 D91 -0.00138 0.00000 0.00002 0.00001 0.00002 -0.00136 D92 -3.14028 -0.00000 -0.00001 -0.00000 -0.00001 -3.14030 D93 3.13270 0.00000 0.00009 0.00003 0.00012 3.13283 D94 -0.00620 0.00000 0.00006 0.00002 0.00009 -0.00611 D95 -0.00129 0.00000 0.00001 0.00001 0.00002 -0.00128 D96 3.14158 0.00000 -0.00001 0.00001 -0.00000 3.14158 D97 3.13762 0.00000 0.00004 0.00001 0.00005 3.13768 D98 -0.00269 0.00000 0.00002 0.00001 0.00003 -0.00265 D99 0.00162 -0.00000 -0.00001 -0.00001 -0.00002 0.00160 D100 -3.14077 -0.00000 -0.00001 -0.00001 -0.00001 -3.14079 D101 -3.14126 -0.00000 0.00001 -0.00001 0.00000 -3.14126 D102 -0.00047 -0.00000 0.00001 -0.00001 0.00001 -0.00046 D103 0.00072 -0.00000 -0.00001 -0.00001 -0.00001 0.00071 D104 3.14132 -0.00000 -0.00001 0.00000 -0.00001 3.14131 D105 -3.14007 -0.00000 -0.00001 -0.00001 -0.00002 -3.14009 D106 0.00053 -0.00000 -0.00002 0.00000 -0.00002 0.00051 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006056 0.000006 NO RMS Displacement 0.001052 0.000004 NO Predicted change in Energy=-2.595575D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182344 5.343662 7.722827 2 9 0 -0.333803 7.425179 1.451506 3 9 0 2.958020 10.171196 4.812021 4 8 0 2.719207 5.928036 5.038244 5 1 0 1.769448 5.751096 5.005935 6 7 0 5.166390 6.082632 1.617304 7 7 0 4.921774 8.144930 2.519236 8 7 0 4.750340 7.189563 3.460632 9 7 0 1.883249 7.714938 8.752443 10 7 0 -0.099909 9.168451 15.949087 11 6 0 5.168348 7.430118 1.436573 12 6 0 4.895578 5.970095 2.903330 13 6 0 4.418291 7.540357 4.817890 14 6 0 2.919288 7.320487 5.137352 15 6 0 2.017306 8.107264 4.121935 16 6 0 1.203732 7.407365 3.225065 17 6 0 0.443316 8.114120 2.303974 18 6 0 0.411474 9.512374 2.297569 19 6 0 1.252044 10.171984 3.163694 20 6 0 2.056824 9.500109 4.037783 21 6 0 2.568209 7.838136 6.474509 22 6 0 2.204376 7.114855 7.598957 23 6 0 1.742436 5.491905 9.352218 24 6 0 1.633223 6.832352 9.733759 25 6 0 1.264217 7.311200 11.075729 26 6 0 1.091530 6.429050 12.151219 27 6 0 0.740473 6.902454 13.405607 28 6 0 0.556995 8.277777 13.604508 29 6 0 0.730335 9.168998 12.536223 30 6 0 1.080953 8.685270 11.286135 31 6 0 0.194709 8.769748 14.897565 32 1 0 5.362905 7.899479 0.481826 33 1 0 4.795411 5.054485 3.467821 34 1 0 1.193626 6.324972 3.179183 35 1 0 -0.314991 10.020363 1.665236 36 1 0 2.581832 8.914981 6.605910 37 1 0 1.574494 4.610068 9.955074 38 1 0 1.236786 5.361869 12.020543 39 1 0 0.609482 6.214965 14.234127 40 1 0 0.588568 10.232945 12.692600 41 1 0 1.217071 9.366347 10.453585 42 1 0 4.678073 8.587724 4.958354 43 1 0 5.001025 6.922103 5.505908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070585 0.000000 3 F 5.690304 5.446996 0.000000 4 O 2.799410 4.942367 4.255893 0.000000 5 H 2.778126 4.456477 4.581222 0.966640 0.000000 6 N 6.835789 5.664101 5.639102 4.208970 4.809568 7 N 6.513750 5.411024 3.635787 4.013892 4.674535 8 N 5.307378 5.471802 3.732131 2.864579 3.652789 9 N 2.602407 7.635638 4.766054 4.205606 4.231542 10 N 9.354627 14.603888 11.592699 11.725792 11.615738 11 C 7.265432 5.502173 4.877777 4.607231 5.206917 12 C 5.566112 5.618851 5.004646 3.048970 3.773804 13 C 4.273592 5.824792 3.008943 2.352663 3.202059 14 C 3.337005 4.917217 2.869475 1.410239 1.949971 15 C 4.542153 3.622726 2.370860 2.466034 2.528718 16 C 5.044444 2.347306 3.637955 2.787955 2.496950 17 C 6.329583 1.343597 4.104339 4.175509 3.826631 18 C 7.067359 2.372265 3.638875 5.067979 4.829758 19 C 6.705509 3.604363 2.372201 4.865964 4.817241 20 C 5.556200 4.087696 1.364536 3.768206 3.882653 21 C 2.815953 5.815734 2.891192 2.394607 2.674035 22 C 1.775657 6.658064 4.204309 2.868945 2.961885 23 C 1.694229 8.394616 6.632255 4.444622 4.354088 24 C 2.561558 8.533250 6.093150 4.903571 4.851802 25 C 3.994511 9.756656 7.091023 6.362497 6.287414 26 C 4.688134 10.840097 8.446968 7.314011 7.209318 27 C 6.066533 12.013653 9.457903 8.653187 8.540428 28 C 6.770891 12.215396 9.309017 9.142064 9.043761 29 C 6.317461 11.271391 8.101252 8.407089 8.334689 30 C 5.007652 10.015453 6.902573 7.022988 6.965939 31 C 8.195464 13.523450 10.550742 10.566675 10.461185 32 H 8.311454 5.798079 5.449290 5.624649 6.164093 33 H 5.001681 5.999546 5.600322 2.745895 3.465186 34 H 4.752392 2.555066 4.535712 2.437429 1.999482 35 H 8.050007 2.604038 4.542863 6.109883 5.807908 36 H 3.763165 6.106416 2.222079 3.376135 3.637313 37 H 2.427050 9.158445 7.700084 5.217531 5.082709 38 H 4.400543 10.882488 8.834879 7.160351 7.045563 39 H 6.755006 12.874386 10.485394 9.439149 9.312369 40 H 7.151494 11.623103 8.229317 9.036650 8.975871 41 H 4.956893 9.338670 5.958686 6.588195 6.561405 42 H 4.939121 6.226427 2.342516 3.304161 4.063104 43 H 3.918056 6.719497 3.900251 2.532503 3.473372 6 7 8 9 10 6 N 0.000000 7 N 2.264154 0.000000 8 N 2.190035 1.352163 0.000000 9 N 8.022072 6.947691 6.041481 0.000000 10 N 15.577425 14.374484 13.542614 7.605083 0.000000 11 C 1.359554 1.320573 2.080724 8.024647 15.536711 12 C 1.319039 2.208647 1.348622 6.806668 14.330950 13 C 3.595603 2.429571 1.440646 4.683762 12.123051 14 C 4.355742 3.397675 2.486219 3.781250 11.376473 15 C 4.504336 3.317529 2.957866 4.649032 12.061933 16 C 4.476882 3.855650 3.561090 5.577477 12.911298 17 C 5.187089 4.483735 4.554462 6.619329 13.696562 18 C 5.902129 4.718247 5.057068 6.860197 13.665421 19 C 5.868239 4.241603 4.606635 6.137558 12.895779 20 C 5.216058 3.514319 3.595380 5.044302 12.109527 21 C 5.781416 4.612763 3.777009 2.381875 9.932583 22 C 6.754197 5.852254 4.859346 1.339310 8.902340 23 C 8.479464 7.989768 6.829372 2.306823 7.773667 24 C 8.883816 8.036590 7.013996 1.343299 6.862318 25 C 10.305248 9.342720 8.376011 2.438004 5.390717 26 C 11.299905 10.506670 9.459998 3.719140 4.831940 27 C 12.618436 11.727750 10.726789 4.859836 3.508599 28 C 13.029130 11.914370 11.030257 5.061450 2.592657 29 C 12.183063 10.906737 10.121509 4.214320 3.512399 30 C 10.814379 9.586574 8.771547 2.829278 4.834358 31 C 14.432724 13.264938 12.411857 6.459591 1.162524 32 H 2.151479 2.099019 3.122900 8.974696 16.452622 33 H 2.149215 3.235218 2.135566 6.594386 14.023939 34 H 4.275634 4.200818 3.671096 5.785224 13.146446 35 H 6.749338 5.627635 6.074080 7.770183 14.310849 36 H 6.291925 4.771710 4.191929 2.556506 9.723730 37 H 9.197204 8.887701 7.675778 3.343930 7.714315 38 H 11.143997 10.564063 9.431734 4.078643 5.631187 39 H 13.415183 12.631679 11.582951 5.824196 3.488179 40 H 12.682418 11.253170 10.574108 4.851948 3.494546 41 H 10.220556 8.841413 8.131652 2.462687 5.654568 42 H 4.204349 2.490934 2.050182 4.792485 11.998440 43 H 3.981620 3.228281 2.077867 4.570460 11.837465 11 12 13 14 15 11 C 0.000000 12 C 2.087450 0.000000 13 C 3.465262 2.521719 0.000000 14 C 4.331981 3.274162 1.548357 0.000000 15 C 4.195088 3.786415 2.563291 1.569605 0.000000 16 C 4.349414 3.974794 3.590009 2.570509 1.398620 17 C 4.852440 4.977822 4.738080 3.845559 2.404678 18 C 5.263550 5.746467 5.127909 4.376970 2.807373 19 C 5.083131 5.567675 4.436997 3.847865 2.401441 20 C 4.553322 4.669744 3.166341 2.589140 1.395944 21 C 5.684013 4.653982 2.501172 1.476214 2.431158 22 C 6.845400 5.531904 3.580056 2.571553 3.620711 23 C 8.840305 7.194382 5.649468 4.742762 5.854188 24 C 9.038680 7.618478 5.694176 4.797833 5.767624 25 C 10.400467 9.042868 7.011509 6.164712 7.039611 26 C 11.507659 10.010238 8.128964 7.302718 8.254869 27 C 12.772717 11.332785 9.363875 8.560726 9.448198 28 C 13.040006 11.775564 9.625905 8.842487 9.595873 29 C 12.079814 10.971548 8.707821 7.934217 8.578101 30 C 10.737601 9.601821 7.367961 6.561223 7.248214 31 C 14.412841 13.183243 10.997722 10.236476 10.948741 32 H 1.081524 3.131229 4.452271 5.289652 4.948394 33 H 3.147806 1.080290 2.853851 3.382593 4.179137 34 H 4.478443 3.729140 3.815885 2.793453 2.178025 35 H 6.068662 6.714728 6.204321 5.459439 3.890363 36 H 5.967992 5.266391 2.908468 2.193844 2.672307 37 H 9.666092 7.912419 6.562350 5.689050 6.815568 38 H 11.478470 9.842778 8.169823 7.351552 8.398477 39 H 13.639547 12.116829 10.243496 9.450328 10.383602 40 H 12.471102 11.513125 9.161215 8.425939 8.945173 41 H 10.033348 9.059376 6.733729 5.945201 6.505033 42 H 3.739433 3.335028 1.088206 2.175145 2.830215 43 H 4.104335 2.773238 1.093246 2.151319 3.496078 16 17 18 19 20 16 C 0.000000 17 C 1.387856 0.000000 18 C 2.432897 1.398632 0.000000 19 C 2.765722 2.372333 1.375433 0.000000 20 C 2.401635 2.744170 2.394926 1.364961 0.000000 21 C 3.550528 4.688785 4.990132 4.259183 2.993544 22 C 4.496419 5.668925 6.088293 5.470332 4.288725 23 C 6.442142 7.631610 8.228226 7.774410 6.663915 24 C 6.548145 7.632858 7.998257 7.379986 6.304007 25 C 7.851486 8.846596 9.090019 8.413355 7.412978 26 C 8.980307 10.011388 10.347163 9.737090 8.728748 27 C 10.203577 11.171513 11.415272 10.763286 9.810032 28 C 10.435934 11.302291 11.375073 10.633989 9.760421 29 C 9.488157 10.290485 10.249372 9.440469 8.607711 30 C 8.162657 9.022861 9.051333 8.259155 7.359001 31 C 11.794976 12.613096 12.623723 11.864567 11.042453 32 H 5.006621 5.250586 5.514982 5.408870 5.112438 33 H 4.300597 5.445791 6.360910 6.231913 5.252455 34 H 1.083413 2.128382 3.398315 3.847487 3.400558 35 H 3.401079 2.148669 1.088874 2.173467 3.394871 36 H 3.949959 4.870450 4.860981 3.898364 2.685756 37 H 7.297627 8.491012 9.166385 8.784175 7.691520 38 H 9.030260 10.129966 10.603965 10.078751 9.028951 39 H 11.089382 12.081513 12.385215 11.773928 10.809829 40 H 9.899321 10.603494 10.421481 9.552171 8.809012 41 H 7.489278 8.281481 8.197006 7.334357 6.471908 42 H 4.058150 5.020279 5.112595 4.179517 2.924183 43 H 4.456137 5.696139 6.169840 5.486579 4.179692 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 3.803670 2.433368 0.000000 24 C 3.536737 2.227870 1.397962 0.000000 25 C 4.811370 3.606993 2.551277 1.471851 0.000000 26 C 6.032507 4.736227 3.022635 2.510019 1.401673 27 C 7.228848 5.992104 4.407214 3.779469 2.422749 28 C 7.421263 6.335053 5.219992 4.269686 2.798063 29 C 6.472507 5.546972 4.968224 3.758847 2.422702 30 C 5.106986 4.162158 3.791460 2.479552 1.402115 31 C 8.800527 7.749007 6.624996 5.699800 4.228195 32 H 6.612590 7.825950 9.878667 10.032326 11.374362 33 H 4.663616 5.293852 6.643653 7.240319 8.685756 34 H 3.877927 4.602166 6.253123 6.588865 7.958208 35 H 6.016981 7.070942 9.155852 8.891570 9.919216 36 H 1.084918 2.090231 4.468136 3.875647 4.928236 37 H 4.849971 3.495998 1.081331 2.234049 2.940791 38 H 6.217964 4.853825 2.718924 2.747520 2.166406 39 H 8.165964 6.883239 5.063540 4.656450 3.406741 40 H 6.951169 6.186964 5.913292 4.627103 3.406959 41 H 4.471470 3.767345 4.062058 2.666920 2.147770 42 H 2.704096 3.906572 6.124386 5.929329 7.120830 43 H 2.774148 3.498464 5.240035 5.406003 6.718485 26 27 28 29 30 26 C 0.000000 27 C 1.385945 0.000000 28 C 2.411549 1.401691 0.000000 29 C 2.790342 2.427582 1.401983 0.000000 30 C 2.416404 2.790434 2.411522 1.385513 0.000000 31 C 3.718275 2.451649 1.430134 2.454023 3.719542 32 H 12.513255 13.761725 13.980153 12.976166 11.648419 33 H 9.539893 10.891148 11.450161 10.755927 9.386470 34 H 8.973220 10.252735 10.625730 9.790675 8.444310 35 H 11.172809 12.193099 12.097238 10.954263 9.812891 36 H 6.257100 7.326442 7.313438 6.217812 4.920357 37 H 2.892231 4.225731 5.273117 5.306484 4.315388 38 H 1.084920 2.130289 3.387267 3.875133 3.407145 39 H 2.148653 1.084548 2.157398 3.409368 3.874964 40 H 3.875007 3.409343 2.157604 1.084682 2.148461 41 H 3.394913 3.874577 3.398382 2.147845 1.084220 42 H 8.322288 9.471057 9.583075 8.564264 7.279396 43 H 7.725763 8.975407 9.336733 8.527172 7.203245 31 32 33 34 35 31 C 0.000000 32 H 15.338877 0.000000 33 H 12.868903 4.163197 0.000000 34 H 12.012295 5.209385 3.830183 0.000000 35 H 13.301066 6.175525 7.350201 4.268943 0.000000 36 H 8.629658 6.802207 5.445269 4.514168 5.832984 37 H 6.605676 10.719828 7.256463 6.999904 10.077840 38 H 4.580045 12.514245 9.268622 8.893766 11.460452 39 H 2.671909 14.647812 11.609568 11.070913 13.164829 40 H 2.675433 13.316996 11.384662 10.302594 11.066362 41 H 4.598925 10.898423 8.955309 7.884632 8.944832 42 H 10.905118 4.580609 3.836565 4.519609 6.150428 43 H 10.710634 5.131045 2.772015 4.501832 7.253275 36 37 38 39 40 36 H 0.000000 37 H 5.546522 0.000000 38 H 6.614530 2.223829 0.000000 39 H 8.328862 4.670893 2.453821 0.000000 40 H 6.538955 6.331101 4.959761 4.303592 0.000000 41 H 4.107421 4.795670 4.300185 4.959120 2.481773 42 H 2.686218 7.100786 8.492533 10.403047 8.902212 43 H 3.321756 6.073030 7.684029 9.796301 9.059801 41 42 43 41 H 0.000000 42 H 6.540822 0.000000 43 H 6.691199 1.782809 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155662 0.0583006 0.0551811 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2559523098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.001195 -0.000733 0.000451 Rot= 1.000000 0.000013 -0.000003 -0.000044 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1736 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3434. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2839 1269. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367113 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003375 -0.000002493 -0.000012245 2 9 -0.000001669 0.000004555 0.000005679 3 9 0.000002327 0.000009047 0.000008159 4 8 0.000015080 0.000015542 -0.000014238 5 1 -0.000015968 -0.000002665 0.000006092 6 7 0.000003559 0.000006368 0.000009106 7 7 0.000000373 0.000001225 0.000004388 8 7 -0.000002425 0.000008923 0.000007072 9 7 -0.000006700 -0.000002379 0.000002926 10 7 -0.000000312 -0.000001374 -0.000003963 11 6 -0.000005533 -0.000012431 -0.000003477 12 6 -0.000001668 -0.000003541 -0.000010374 13 6 0.000010120 0.000006687 -0.000009151 14 6 0.000010608 -0.000030330 0.000008724 15 6 -0.000010671 0.000020886 -0.000015330 16 6 -0.000005583 -0.000012891 0.000008528 17 6 0.000002233 -0.000001847 -0.000001313 18 6 -0.000000392 0.000001873 0.000000910 19 6 -0.000001155 -0.000003858 -0.000003270 20 6 -0.000005991 -0.000007980 -0.000004727 21 6 -0.000004747 0.000015058 0.000008497 22 6 0.000000404 -0.000000228 -0.000002252 23 6 0.000000511 0.000000359 0.000019939 24 6 0.000002327 -0.000002658 -0.000015157 25 6 0.000002633 -0.000006155 0.000000417 26 6 -0.000004652 0.000004799 0.000010993 27 6 0.000004748 -0.000007453 -0.000011492 28 6 -0.000003761 0.000006968 0.000005862 29 6 0.000003114 -0.000008157 -0.000007370 30 6 0.000001123 0.000012145 0.000007850 31 6 0.000005797 -0.000000966 0.000003170 32 1 -0.000001171 0.000001066 0.000000663 33 1 -0.000000004 -0.000001923 -0.000004943 34 1 0.000004493 -0.000000635 -0.000001553 35 1 0.000000687 0.000001974 -0.000000686 36 1 0.000001160 -0.000002938 -0.000001215 37 1 0.000002250 0.000001597 0.000000426 38 1 -0.000000430 -0.000001077 -0.000000145 39 1 0.000000971 -0.000001031 0.000001676 40 1 0.000000327 0.000001783 0.000000790 41 1 0.000000338 -0.000001496 0.000000714 42 1 -0.000003797 -0.000001637 0.000000883 43 1 -0.000001932 -0.000002710 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030330 RMS 0.000007145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015863 RMS 0.000003582 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= -3.19D-08 DEPred=-2.60D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.81D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00167 0.00237 0.00860 0.00928 0.01179 Eigenvalues --- 0.01230 0.01491 0.01550 0.01702 0.01765 Eigenvalues --- 0.01786 0.01826 0.01990 0.02021 0.02061 Eigenvalues --- 0.02063 0.02088 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02184 0.02199 0.02206 0.02234 Eigenvalues --- 0.02271 0.02279 0.02320 0.02357 0.02417 Eigenvalues --- 0.02500 0.02514 0.02529 0.03400 0.04452 Eigenvalues --- 0.05507 0.06340 0.06700 0.06984 0.07633 Eigenvalues --- 0.07930 0.08225 0.09577 0.12731 0.13278 Eigenvalues --- 0.15669 0.15967 0.15982 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16020 0.16061 0.16136 Eigenvalues --- 0.16488 0.17465 0.20428 0.22040 0.22176 Eigenvalues --- 0.22795 0.23053 0.23536 0.23625 0.23742 Eigenvalues --- 0.23883 0.24050 0.24554 0.24947 0.24971 Eigenvalues --- 0.25006 0.25040 0.25297 0.25764 0.25855 Eigenvalues --- 0.27659 0.27894 0.30378 0.33357 0.34263 Eigenvalues --- 0.34460 0.34788 0.34949 0.35219 0.35312 Eigenvalues --- 0.35360 0.35376 0.35451 0.35513 0.35691 Eigenvalues --- 0.35830 0.35863 0.36276 0.36919 0.38857 Eigenvalues --- 0.40369 0.41079 0.41202 0.41717 0.42361 Eigenvalues --- 0.43616 0.43737 0.44497 0.45393 0.45940 Eigenvalues --- 0.46438 0.46589 0.46844 0.47374 0.48540 Eigenvalues --- 0.49221 0.50168 0.51545 0.52137 0.53465 Eigenvalues --- 0.53864 0.54056 0.55175 0.56306 0.58250 Eigenvalues --- 0.60740 0.68998 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.52992971D-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: 1.98734 -0.98734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099694 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35550 0.00000 -0.00008 0.00003 -0.00005 3.35545 R2 3.20163 0.00001 -0.00002 0.00004 0.00002 3.20165 R3 2.53903 -0.00001 0.00002 -0.00001 0.00001 2.53904 R4 2.57860 0.00001 -0.00007 0.00002 -0.00005 2.57855 R5 1.82668 0.00002 0.00002 0.00000 0.00003 1.82671 R6 2.66497 -0.00001 -0.00009 -0.00000 -0.00009 2.66487 R7 2.56918 -0.00001 -0.00001 -0.00001 -0.00002 2.56917 R8 2.49262 -0.00001 0.00002 -0.00001 0.00002 2.49264 R9 2.55522 -0.00000 -0.00001 0.00000 -0.00001 2.55521 R10 2.49552 0.00000 0.00001 0.00000 0.00001 2.49553 R11 2.54853 0.00001 -0.00003 0.00002 -0.00001 2.54852 R12 2.72243 -0.00001 0.00002 -0.00001 0.00002 2.72244 R13 2.53093 0.00000 -0.00001 0.00000 -0.00001 2.53092 R14 2.53847 -0.00000 0.00002 -0.00000 0.00002 2.53849 R15 2.19685 -0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00001 -0.00000 0.00000 2.04379 R17 2.04145 -0.00000 0.00001 -0.00001 0.00000 2.04145 R18 2.92597 0.00000 -0.00002 0.00002 -0.00000 2.92597 R19 2.05641 -0.00000 0.00001 -0.00001 0.00000 2.05641 R20 2.06594 0.00000 0.00001 -0.00000 0.00001 2.06594 R21 2.96612 0.00001 0.00010 0.00002 0.00012 2.96625 R22 2.78964 0.00001 -0.00007 0.00003 -0.00004 2.78960 R23 2.64301 -0.00000 0.00001 -0.00001 0.00001 2.64301 R24 2.63795 -0.00000 -0.00001 -0.00000 -0.00001 2.63794 R25 2.62267 0.00000 -0.00001 0.00001 -0.00001 2.62266 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64303 0.00000 -0.00001 0.00001 0.00000 2.64303 R28 2.59919 -0.00000 -0.00002 0.00000 -0.00002 2.59917 R29 2.05767 0.00000 0.00000 -0.00000 0.00000 2.05768 R30 2.57940 -0.00000 0.00002 -0.00001 0.00001 2.57941 R31 2.61841 0.00000 0.00003 0.00000 0.00003 2.61844 R32 2.05020 -0.00000 0.00001 -0.00001 0.00000 2.05020 R33 2.64176 -0.00000 0.00000 -0.00001 -0.00001 2.64175 R34 2.04342 -0.00000 0.00001 -0.00001 0.00000 2.04342 R35 2.78140 0.00001 -0.00001 0.00002 0.00001 2.78140 R36 2.64878 0.00000 -0.00000 0.00001 0.00000 2.64878 R37 2.64961 0.00001 -0.00001 0.00001 -0.00000 2.64961 R38 2.61906 -0.00001 0.00001 -0.00001 -0.00000 2.61905 R39 2.05020 0.00000 0.00001 -0.00000 0.00000 2.05020 R40 2.64881 0.00000 -0.00001 0.00001 -0.00000 2.64881 R41 2.04950 0.00000 0.00001 -0.00000 0.00001 2.04950 R42 2.64936 0.00000 -0.00001 0.00000 -0.00001 2.64936 R43 2.70256 -0.00000 0.00002 -0.00001 0.00001 2.70257 R44 2.61824 -0.00001 0.00002 -0.00001 0.00001 2.61825 R45 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55383 -0.00000 0.00002 -0.00000 0.00001 1.55384 A2 1.89915 -0.00000 0.00004 -0.00002 0.00002 1.89917 A3 1.78694 0.00000 -0.00002 0.00002 -0.00000 1.78693 A4 1.78443 -0.00000 -0.00003 0.00003 0.00000 1.78444 A5 1.91508 -0.00000 0.00003 -0.00003 -0.00000 1.91508 A6 2.10958 0.00000 0.00002 0.00001 0.00003 2.10961 A7 2.25792 0.00000 -0.00005 0.00002 -0.00003 2.25790 A8 1.95996 0.00000 -0.00000 0.00001 0.00001 1.95997 A9 2.01222 0.00000 0.00002 -0.00003 -0.00000 2.01222 A10 2.15046 0.00000 -0.00002 0.00002 -0.00000 2.15045 A11 2.12048 -0.00000 -0.00000 0.00001 0.00000 2.12049 A12 1.92608 0.00000 -0.00000 0.00001 0.00000 1.92609 A13 2.21531 -0.00001 -0.00000 -0.00002 -0.00002 2.21528 A14 2.14180 0.00000 0.00001 0.00001 0.00002 2.14181 A15 1.96378 0.00000 -0.00001 0.00002 0.00001 1.96379 A16 1.87648 0.00000 -0.00001 0.00002 0.00001 1.87649 A17 1.90959 -0.00000 -0.00004 0.00000 -0.00003 1.90955 A18 1.91894 -0.00000 0.00002 -0.00001 0.00001 1.91895 A19 1.88167 -0.00000 0.00004 -0.00004 -0.00000 1.88167 A20 1.91327 0.00000 -0.00000 0.00001 0.00000 1.91327 A21 1.83700 -0.00000 0.00007 -0.00002 0.00005 1.83704 A22 1.94759 -0.00000 0.00004 -0.00006 -0.00002 1.94757 A23 1.95644 0.00000 0.00008 -0.00001 0.00007 1.95651 A24 1.93016 0.00000 -0.00007 0.00004 -0.00003 1.93013 A25 1.94694 0.00000 0.00001 0.00004 0.00005 1.94699 A26 1.84788 -0.00000 -0.00013 0.00001 -0.00012 1.84776 A27 2.09241 -0.00001 0.00001 -0.00006 -0.00005 2.09235 A28 2.12102 0.00001 -0.00003 0.00005 0.00001 2.12103 A29 2.06817 0.00001 0.00002 0.00002 0.00004 2.06821 A30 2.08228 -0.00001 -0.00001 -0.00001 -0.00002 2.08226 A31 2.13239 0.00000 0.00004 -0.00002 0.00002 2.13240 A32 2.06638 0.00001 -0.00003 0.00003 -0.00000 2.06638 A33 2.06788 0.00000 -0.00000 0.00001 0.00000 2.06789 A34 2.09041 -0.00000 0.00000 -0.00001 -0.00001 2.09041 A35 2.12306 0.00000 -0.00000 0.00000 -0.00000 2.12306 A36 2.05177 -0.00000 -0.00001 -0.00000 -0.00001 2.05175 A37 2.07630 0.00000 0.00001 0.00000 0.00001 2.07632 A38 2.15278 -0.00000 -0.00000 -0.00001 -0.00001 2.15278 A39 2.12647 0.00000 0.00004 0.00001 0.00005 2.12652 A40 2.06599 0.00001 0.00001 0.00003 0.00004 2.06603 A41 2.10675 -0.00000 0.00003 -0.00001 0.00003 2.10678 A42 2.10953 -0.00000 -0.00005 -0.00001 -0.00006 2.10947 A43 2.23253 -0.00000 0.00004 -0.00002 0.00001 2.23254 A44 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04292 A45 2.00768 0.00000 -0.00004 0.00002 -0.00002 2.00767 A46 1.96478 -0.00000 0.00001 -0.00001 -0.00000 1.96478 A47 2.19021 0.00000 -0.00000 0.00000 0.00000 2.19021 A48 2.12704 -0.00000 -0.00001 0.00001 0.00000 2.12705 A49 1.94622 -0.00000 -0.00000 -0.00001 -0.00001 1.94621 A50 2.10035 0.00000 -0.00004 0.00001 -0.00003 2.10032 A51 2.23657 0.00000 0.00005 -0.00001 0.00004 2.23661 A52 1.99992 0.00000 -0.00002 0.00001 -0.00001 1.99991 A53 2.09321 -0.00000 -0.00003 0.00000 -0.00002 2.09319 A54 2.18999 -0.00000 0.00004 -0.00001 0.00003 2.19003 A55 2.12435 0.00000 -0.00000 0.00001 0.00001 2.12437 A56 2.08107 0.00000 0.00000 -0.00000 0.00000 2.08108 A57 2.07776 -0.00000 -0.00000 -0.00001 -0.00001 2.07774 A58 2.10679 0.00000 -0.00000 0.00001 0.00001 2.10680 A59 2.10616 -0.00000 0.00001 -0.00000 0.00001 2.10616 A60 2.07022 -0.00000 -0.00001 -0.00001 -0.00001 2.07020 A61 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A62 2.10074 -0.00000 -0.00000 0.00000 0.00000 2.10074 A63 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09372 -0.00000 0.00000 -0.00001 -0.00001 2.09372 A65 2.09323 0.00000 0.00000 0.00000 0.00001 2.09324 A66 2.09623 0.00000 -0.00001 0.00001 0.00000 2.09623 A67 2.09076 0.00000 -0.00000 0.00001 0.00001 2.09077 A68 2.09153 -0.00000 0.00000 -0.00001 -0.00000 2.09153 A69 2.10089 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10670 -0.00000 0.00000 0.00000 0.00000 2.10671 A71 2.07598 -0.00000 0.00001 -0.00001 0.00000 2.07598 A72 2.10050 0.00000 -0.00001 0.00001 -0.00001 2.10050 A73 3.14049 0.00000 0.00002 0.00000 0.00002 3.14051 A74 3.14145 -0.00000 0.00001 0.00004 0.00005 3.14150 D1 -0.00510 -0.00000 0.00007 -0.00010 -0.00003 -0.00513 D2 3.08547 -0.00000 0.00013 -0.00012 0.00001 3.08548 D3 -0.00160 0.00000 -0.00005 0.00011 0.00006 -0.00154 D4 3.13003 0.00000 0.00012 0.00005 0.00017 3.13020 D5 -2.89442 -0.00000 0.00021 -0.00021 -0.00000 -2.89443 D6 -0.80012 -0.00000 0.00019 -0.00021 -0.00002 -0.80014 D7 1.26921 -0.00001 0.00010 -0.00024 -0.00014 1.26908 D8 0.00275 0.00000 -0.00002 0.00011 0.00010 0.00285 D9 3.13731 0.00000 -0.00002 0.00003 0.00001 3.13732 D10 -0.00503 -0.00000 0.00003 -0.00012 -0.00009 -0.00512 D11 3.13618 -0.00000 -0.00000 -0.00002 -0.00002 3.13616 D12 -0.00377 0.00000 0.00002 -0.00003 -0.00001 -0.00377 D13 -3.11168 0.00000 0.00008 -0.00003 0.00005 -3.11163 D14 0.00061 -0.00000 -0.00000 -0.00006 -0.00006 0.00055 D15 -3.13408 0.00000 0.00000 0.00003 0.00003 -3.13405 D16 0.00585 0.00000 -0.00003 0.00010 0.00007 0.00592 D17 -3.13538 0.00000 -0.00000 -0.00000 -0.00000 -3.13538 D18 3.11005 0.00000 -0.00010 0.00010 0.00000 3.11005 D19 -0.03118 0.00000 -0.00007 0.00000 -0.00007 -0.03124 D20 1.78718 0.00000 -0.00013 0.00002 -0.00011 1.78707 D21 -0.32822 0.00000 -0.00014 0.00001 -0.00013 -0.32836 D22 -2.40489 -0.00000 -0.00011 -0.00001 -0.00013 -2.40501 D23 -1.31341 0.00000 -0.00006 0.00002 -0.00004 -1.31344 D24 2.85438 0.00000 -0.00007 0.00001 -0.00006 2.85432 D25 0.77772 -0.00000 -0.00004 -0.00002 -0.00005 0.77766 D26 0.01064 0.00000 -0.00008 0.00006 -0.00001 0.01063 D27 -3.08204 0.00000 -0.00013 0.00008 -0.00005 -3.08209 D28 -0.01215 0.00000 0.00004 0.00002 0.00006 -0.01209 D29 3.14088 -0.00000 -0.00001 -0.00003 -0.00003 3.14084 D30 1.13691 -0.00000 0.00008 -0.00028 -0.00020 1.13671 D31 -0.96888 -0.00000 0.00003 -0.00022 -0.00019 -0.96907 D32 -3.02055 0.00000 0.00023 -0.00028 -0.00006 -3.02061 D33 -3.05532 -0.00000 0.00008 -0.00025 -0.00017 -3.05549 D34 1.12208 0.00000 0.00002 -0.00018 -0.00016 1.12192 D35 -0.92959 0.00000 0.00022 -0.00025 -0.00003 -0.92962 D36 -0.97032 -0.00000 0.00011 -0.00027 -0.00016 -0.97048 D37 -3.07611 0.00000 0.00005 -0.00021 -0.00015 -3.07626 D38 1.15541 0.00000 0.00026 -0.00027 -0.00002 1.15539 D39 -0.05351 0.00000 0.00001 0.00010 0.00011 -0.05339 D40 -3.13366 0.00000 0.00008 -0.00002 0.00006 -3.13360 D41 1.98503 -0.00000 0.00008 0.00006 0.00014 1.98518 D42 -1.09512 -0.00000 0.00015 -0.00006 0.00009 -1.09503 D43 -2.18657 0.00000 -0.00003 0.00014 0.00012 -2.18646 D44 1.01646 -0.00000 0.00004 0.00002 0.00006 1.01652 D45 0.10742 0.00000 -0.00046 0.00014 -0.00032 0.10710 D46 -3.02163 0.00000 -0.00030 0.00013 -0.00018 -3.02180 D47 -1.94768 0.00000 -0.00061 0.00015 -0.00046 -1.94815 D48 1.20645 0.00000 -0.00045 0.00013 -0.00032 1.20614 D49 2.23482 -0.00000 -0.00045 0.00007 -0.00038 2.23444 D50 -0.89423 -0.00000 -0.00029 0.00005 -0.00024 -0.89446 D51 -3.10601 0.00000 -0.00001 0.00000 -0.00001 -3.10602 D52 -0.03587 -0.00000 0.00001 -0.00007 -0.00006 -0.03593 D53 -0.02401 0.00000 -0.00008 0.00012 0.00005 -0.02396 D54 3.04613 -0.00000 -0.00006 0.00005 -0.00001 3.04612 D55 0.06260 -0.00000 0.00013 -0.00014 -0.00001 0.06259 D56 -3.12442 -0.00000 0.00010 -0.00002 0.00007 -3.12435 D57 -3.01838 -0.00000 0.00020 -0.00026 -0.00007 -3.01845 D58 0.07779 -0.00000 0.00016 -0.00014 0.00002 0.07781 D59 -3.13995 0.00000 -0.00005 0.00004 -0.00001 -3.13996 D60 -0.06347 0.00000 -0.00007 -0.00001 -0.00008 -0.06355 D61 0.07039 0.00000 -0.00007 0.00011 0.00004 0.07043 D62 -3.13632 0.00000 -0.00009 0.00006 -0.00002 -3.13634 D63 -3.11136 -0.00000 0.00011 -0.00014 -0.00003 -3.11139 D64 0.10114 -0.00000 0.00015 -0.00009 0.00006 0.10120 D65 0.09617 -0.00000 0.00012 -0.00009 0.00003 0.09620 D66 -2.97452 -0.00000 0.00016 -0.00004 0.00012 -2.97439 D67 -0.04177 0.00000 -0.00003 0.00007 0.00004 -0.04173 D68 3.02556 0.00000 -0.00008 0.00002 -0.00005 3.02550 D69 3.05036 0.00000 -0.00015 0.00017 0.00002 3.05039 D70 -0.04474 0.00000 -0.00011 0.00004 -0.00007 -0.04481 D71 0.07857 0.00000 0.00018 0.00004 0.00022 0.07879 D72 -3.11849 0.00000 0.00024 0.00003 0.00026 -3.11823 D73 -3.07535 0.00000 0.00002 0.00006 0.00008 -3.07527 D74 0.01077 0.00000 0.00008 0.00004 0.00012 0.01089 D75 0.00814 -0.00000 0.00002 -0.00010 -0.00008 0.00806 D76 3.13756 -0.00000 0.00006 -0.00005 0.00002 3.13758 D77 -3.12252 -0.00000 -0.00017 -0.00003 -0.00020 -3.12272 D78 0.00690 -0.00000 -0.00012 0.00002 -0.00010 0.00680 D79 -3.05833 -0.00000 -0.00116 -0.00017 -0.00134 -3.05967 D80 0.08258 -0.00000 -0.00113 -0.00018 -0.00131 0.08127 D81 0.09603 -0.00001 -0.00121 -0.00023 -0.00144 0.09458 D82 -3.04624 -0.00001 -0.00118 -0.00024 -0.00142 -3.04766 D83 -3.13865 -0.00000 -0.00002 -0.00001 -0.00003 -3.13867 D84 0.01051 -0.00000 -0.00012 -0.00002 -0.00014 0.01037 D85 0.00362 -0.00000 -0.00006 0.00000 -0.00005 0.00357 D86 -3.13041 -0.00000 -0.00016 -0.00001 -0.00016 -3.13058 D87 3.13896 0.00000 0.00002 0.00001 0.00002 3.13898 D88 -0.00165 -0.00000 0.00002 0.00001 0.00002 -0.00163 D89 -0.00329 0.00000 0.00005 -0.00000 0.00005 -0.00324 D90 3.13928 0.00000 0.00005 -0.00000 0.00005 3.13933 D91 -0.00136 0.00000 0.00002 0.00000 0.00002 -0.00134 D92 -3.14030 -0.00000 -0.00001 -0.00000 -0.00002 -3.14032 D93 3.13283 0.00000 0.00012 0.00001 0.00013 3.13296 D94 -0.00611 0.00000 0.00009 0.00001 0.00009 -0.00602 D95 -0.00128 0.00000 0.00002 -0.00000 0.00001 -0.00126 D96 3.14158 0.00000 -0.00000 -0.00000 -0.00001 3.14157 D97 3.13768 0.00000 0.00005 0.00000 0.00005 3.13773 D98 -0.00265 0.00000 0.00003 0.00000 0.00003 -0.00262 D99 0.00160 -0.00000 -0.00002 0.00000 -0.00002 0.00158 D100 -3.14079 -0.00000 -0.00001 0.00000 -0.00001 -3.14080 D101 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00046 -0.00000 0.00001 0.00000 0.00001 -0.00045 D103 0.00071 -0.00000 -0.00001 0.00000 -0.00001 0.00069 D104 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14130 D105 -3.14009 -0.00000 -0.00002 -0.00000 -0.00002 -3.14011 D106 0.00051 -0.00000 -0.00002 -0.00000 -0.00002 0.00050 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005998 0.000006 NO RMS Displacement 0.000997 0.000004 NO Predicted change in Energy=-1.764972D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182874 5.343635 7.722875 2 9 0 -0.334357 7.424574 1.452415 3 9 0 2.957844 10.171286 4.812012 4 8 0 2.719945 5.928049 5.038239 5 1 0 1.770203 5.750907 5.006142 6 7 0 5.166575 6.082806 1.617061 7 7 0 4.921410 8.145153 2.518723 8 7 0 4.750543 7.189881 3.460312 9 7 0 1.883504 7.714881 8.752411 10 7 0 -0.100369 9.168681 15.948788 11 6 0 5.167956 7.430253 1.436104 12 6 0 4.896051 5.970380 2.903165 13 6 0 4.418651 7.540738 4.817600 14 6 0 2.919774 7.320484 5.137390 15 6 0 2.017372 8.107161 4.122168 16 6 0 1.203665 7.407075 3.225559 17 6 0 0.442879 8.113671 2.304656 18 6 0 0.410740 9.511919 2.298266 19 6 0 1.251405 10.171678 3.164164 20 6 0 2.056620 9.500006 4.038016 21 6 0 2.568766 7.838092 6.474559 22 6 0 2.204836 7.114800 7.598986 23 6 0 1.742756 5.491857 9.352221 24 6 0 1.633356 6.832296 9.733712 25 6 0 1.264163 7.311187 11.075619 26 6 0 1.089790 6.428934 12.150755 27 6 0 0.738622 6.902390 13.405090 28 6 0 0.556704 8.277872 13.604304 29 6 0 0.731693 9.169191 12.536375 30 6 0 1.082414 8.685410 11.286333 31 6 0 0.194299 8.769902 14.897311 32 1 0 5.362135 7.899529 0.481236 33 1 0 4.796346 5.054813 3.467810 34 1 0 1.193757 6.324678 3.179686 35 1 0 -0.316058 10.019771 1.666205 36 1 0 2.582393 8.914935 6.605989 37 1 0 1.574947 4.609992 9.955076 38 1 0 1.233698 5.361600 12.019827 39 1 0 0.606308 6.214809 14.233327 40 1 0 0.591122 10.233264 12.692988 41 1 0 1.219789 9.366572 10.454059 42 1 0 4.678182 8.588187 4.957915 43 1 0 5.001697 6.922695 5.505551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070038 0.000000 3 F 5.690335 5.447008 0.000000 4 O 2.799511 4.942315 4.255917 0.000000 5 H 2.777914 4.456379 4.581258 0.966653 0.000000 6 N 6.835921 5.664601 5.639315 4.208849 4.809509 7 N 6.513930 5.411038 3.635929 4.013721 4.674374 8 N 5.307636 5.472014 3.732243 2.864507 3.652761 9 N 2.602378 7.634994 4.766012 4.205649 4.231378 10 N 9.354668 14.602790 11.592483 11.725867 11.615581 11 C 7.265548 5.502341 4.877972 4.607033 5.206737 12 C 5.566304 5.619299 5.004792 3.048896 3.773805 13 C 4.273942 5.824865 3.008948 2.352668 3.202080 14 C 3.337018 4.917240 2.869562 1.410191 1.949952 15 C 4.541977 3.622725 2.370862 2.466033 2.528722 16 C 5.044055 2.347309 3.637971 2.787907 2.496865 17 C 6.329122 1.343601 4.104347 4.175457 3.826548 18 C 7.066925 2.372265 3.638876 5.067938 4.829694 19 C 6.705183 3.604346 2.372200 4.865917 4.817184 20 C 5.556037 4.087728 1.364511 3.768199 3.882660 21 C 2.815941 5.815587 2.891234 2.394605 2.674003 22 C 1.775629 6.657612 4.204325 2.868997 2.961748 23 C 1.694238 8.393851 6.632269 4.444728 4.353879 24 C 2.561551 8.532442 6.093131 4.903653 4.851602 25 C 3.994519 9.755726 7.090944 6.362573 6.287218 26 C 4.688158 10.838541 8.447009 7.314108 7.208895 27 C 6.066559 12.012094 9.457886 8.653276 8.540047 28 C 6.770921 12.214357 9.308860 9.142142 9.043590 29 C 6.317482 11.270950 8.100970 8.407151 8.334721 30 C 5.007664 10.015133 6.902310 7.023050 6.966000 31 C 8.195502 13.522374 10.550559 10.566755 10.461024 32 H 8.311537 5.798172 5.449506 5.624427 6.163873 33 H 5.001923 6.000142 5.600470 2.745948 3.465336 34 H 4.751986 2.555067 4.535734 2.437372 1.999362 35 H 8.049482 2.604052 4.542850 6.109837 5.807828 36 H 3.763141 6.106384 2.222101 3.376129 3.637339 37 H 2.427040 9.157650 7.700097 5.217622 5.082495 38 H 4.400573 10.880480 8.835063 7.160472 7.044939 39 H 6.755034 12.872455 10.485447 9.439245 9.311863 40 H 7.151514 11.623069 8.228912 9.036700 8.976043 41 H 4.956906 9.338968 5.958279 6.588248 6.561691 42 H 4.939502 6.226401 2.342446 3.304161 4.063105 43 H 3.918638 6.719618 3.900214 2.532606 3.473478 6 7 8 9 10 6 N 0.000000 7 N 2.264150 0.000000 8 N 2.190039 1.352158 0.000000 9 N 8.022185 6.947869 6.041677 0.000000 10 N 15.577603 14.374718 13.542859 7.605072 0.000000 11 C 1.359545 1.320580 2.080728 8.024774 15.536904 12 C 1.319048 2.208637 1.348616 6.806790 14.331141 13 C 3.595610 2.429593 1.440655 4.684019 12.123328 14 C 4.355764 3.397653 2.486235 3.781241 11.376441 15 C 4.504560 3.317517 2.957986 4.648758 12.061533 16 C 4.477232 3.855645 3.561267 5.577008 12.910628 17 C 5.187533 4.483754 4.554656 6.618760 13.695638 18 C 5.902612 4.718347 5.057282 6.859618 13.664398 19 C 5.868642 4.241737 4.606819 6.137093 12.894957 20 C 5.216330 3.514385 3.595503 5.044022 12.109040 21 C 5.781429 4.612793 3.777038 2.381885 9.932561 22 C 6.754283 5.852390 4.859515 1.339306 8.902336 23 C 8.479650 7.990027 6.829691 2.306821 7.773727 24 C 8.883997 8.036850 7.014291 1.343310 6.862337 25 C 10.305439 9.342988 8.376304 2.438001 5.390733 26 C 11.300384 10.507272 9.460653 3.719191 4.831951 27 C 12.618879 11.728306 10.727384 4.859868 3.508615 28 C 13.029322 11.914629 11.030530 5.061444 2.592661 29 C 12.182995 10.906683 10.121450 4.214269 3.512391 30 C 10.814284 9.586488 8.771453 2.829210 4.834358 31 C 14.432916 13.265193 12.412122 6.459588 1.162522 32 H 2.151471 2.099029 3.122905 8.974815 16.452807 33 H 2.149212 3.235214 2.135573 6.594514 14.024141 34 H 4.275931 4.200761 3.671247 5.784781 13.145839 35 H 6.749917 5.627792 6.074335 7.769486 14.309544 36 H 6.291928 4.771720 4.191894 2.556502 9.723656 37 H 9.197362 8.887943 7.676080 3.343942 7.714461 38 H 11.144738 10.564959 9.432715 4.078748 5.631193 39 H 13.415798 12.632430 11.583752 5.824250 3.488202 40 H 12.682162 11.252878 10.573801 4.851871 3.494529 41 H 10.220214 8.841008 8.131218 2.462561 5.654558 42 H 4.204374 2.491003 2.050198 4.792817 11.998784 43 H 3.981576 3.228311 2.077852 4.570863 11.837936 11 12 13 14 15 11 C 0.000000 12 C 2.087446 0.000000 13 C 3.465283 2.521705 0.000000 14 C 4.331962 3.274173 1.548356 0.000000 15 C 4.195156 3.786633 2.563318 1.569671 0.000000 16 C 4.349516 3.975140 3.590068 2.570531 1.398623 17 C 4.852607 4.978217 4.738132 3.845587 2.404666 18 C 5.263817 5.746861 5.127958 4.377016 2.807353 19 C 5.083402 5.567986 4.437019 3.847907 2.401398 20 C 4.553487 4.669958 3.166334 2.589204 1.395937 21 C 5.684026 4.653971 2.501200 1.476193 2.431085 22 C 6.845488 5.532003 3.580294 2.571555 3.620522 23 C 8.840492 7.194621 5.649878 4.742790 5.853946 24 C 9.038875 7.618690 5.694551 4.797851 5.767336 25 C 10.400675 9.043084 7.011868 6.164714 7.039274 26 C 11.508164 10.010784 8.129734 7.302807 8.254396 27 C 12.773186 11.333282 9.364565 8.560788 9.447714 28 C 13.040215 11.775772 9.626223 8.842473 9.595498 29 C 12.079750 10.971462 8.707755 7.934128 8.577864 30 C 10.737508 9.601703 7.367852 6.561129 7.248018 31 C 14.413050 13.183448 10.998025 10.236458 10.948357 32 H 1.081526 3.131229 4.452297 5.289631 4.948428 33 H 3.147800 1.080291 2.853842 3.382645 4.179439 34 H 4.478463 3.729473 3.815954 2.793452 2.178040 35 H 6.069016 6.715185 6.204382 5.459477 3.890338 36 H 5.968009 5.266338 2.908366 2.193828 2.672286 37 H 9.666254 7.912637 6.562742 5.689062 6.815331 38 H 11.479238 9.843625 8.170962 7.351735 8.397931 39 H 13.640193 12.117516 10.244411 9.450435 10.383045 40 H 12.470835 11.512828 9.160863 8.425792 8.945024 41 H 10.032989 9.058974 6.733205 5.945031 6.505005 42 H 3.739498 3.335022 1.088206 2.175150 2.830154 43 H 4.104346 2.773170 1.093250 2.151320 3.496127 16 17 18 19 20 16 C 0.000000 17 C 1.387853 0.000000 18 C 2.432894 1.398633 0.000000 19 C 2.765697 2.372312 1.375420 0.000000 20 C 2.401662 2.744198 2.394952 1.364966 0.000000 21 C 3.550391 4.688649 4.990009 4.259082 2.993491 22 C 4.496069 5.668524 6.087905 5.470026 4.288552 23 C 6.441636 7.630974 8.227603 7.773945 6.663674 24 C 6.547600 7.632171 7.997563 7.379453 6.303711 25 C 7.850879 8.845806 9.089196 8.412711 7.412609 26 C 8.979357 10.010120 10.345890 9.736174 8.728274 27 C 10.202638 11.170242 11.413969 10.762331 9.809526 28 C 10.435286 11.301414 11.374122 10.633233 9.759981 29 C 9.487840 10.290074 10.248870 9.439990 8.607379 30 C 8.162409 9.022550 9.050944 8.258764 7.358718 31 C 11.794317 12.612192 12.622732 11.863776 11.041991 32 H 5.006665 5.250695 5.515226 5.409146 5.112597 33 H 4.301067 5.446303 6.361382 6.232264 5.252711 34 H 1.083413 2.128377 3.398311 3.847463 3.400584 35 H 3.401077 2.148679 1.088875 2.173453 3.394885 36 H 3.949916 4.870422 4.860961 3.898345 2.685746 37 H 7.297117 8.490363 9.165751 8.783707 7.691283 38 H 9.029065 10.128368 10.602412 10.077695 9.028449 39 H 11.088251 12.079967 12.383653 11.772822 10.809269 40 H 9.899231 10.603400 10.421282 9.551872 8.808739 41 H 7.489399 8.281674 8.197111 7.334287 6.471761 42 H 4.058121 5.020233 5.112541 4.179448 2.924075 43 H 4.456235 5.696224 6.169898 5.486590 4.179673 21 22 23 24 25 21 C 0.000000 22 C 1.385616 0.000000 23 C 3.803690 2.433372 0.000000 24 C 3.536764 2.227881 1.397956 0.000000 25 C 4.811380 3.606995 2.551297 1.471854 0.000000 26 C 6.032603 4.736279 3.022626 2.510032 1.401675 27 C 7.228916 5.992140 4.407225 3.779481 2.422755 28 C 7.421258 6.335055 5.220039 4.269701 2.798075 29 C 6.472424 5.546934 4.968286 3.758855 2.422707 30 C 5.106893 4.162111 3.791520 2.479556 1.402113 31 C 8.800518 7.749011 6.625052 5.699820 4.228213 32 H 6.612609 7.826027 9.878825 10.032502 11.374554 33 H 4.663614 5.293967 6.643923 7.240544 8.685983 34 H 3.877791 4.601825 6.252615 6.588337 7.957633 35 H 6.016826 7.070478 9.155085 8.890719 9.918196 36 H 1.084919 2.090233 4.468137 3.875655 4.928218 37 H 4.849980 3.495996 1.081332 2.234066 2.940861 38 H 6.218152 4.853932 2.718864 2.747543 2.166413 39 H 8.166075 6.883296 5.063533 4.656464 3.406749 40 H 6.951028 6.186901 5.913368 4.627110 3.406963 41 H 4.471287 3.767258 4.062138 2.666925 2.147770 42 H 2.704161 3.906861 6.124861 5.929785 7.121275 43 H 2.774181 3.498829 5.240694 5.406592 6.719059 26 27 28 29 30 26 C 0.000000 27 C 1.385942 0.000000 28 C 2.411547 1.401689 0.000000 29 C 2.790331 2.427572 1.401979 0.000000 30 C 2.416395 2.790428 2.411524 1.385516 0.000000 31 C 3.718280 2.451655 1.430139 2.454026 3.719550 32 H 12.513723 13.762164 13.980352 12.976109 11.648336 33 H 9.540456 10.891657 11.450379 10.755853 9.386363 34 H 8.972278 10.251819 10.625134 9.790423 8.444121 35 H 11.171227 12.191466 12.096038 10.953623 9.812395 36 H 6.257195 7.326500 7.313390 6.217653 4.920186 37 H 2.892220 4.225769 5.273237 5.306645 4.315538 38 H 1.084921 2.130278 3.387260 3.875123 3.407141 39 H 2.148654 1.084551 2.157396 3.409361 3.874961 40 H 3.874998 3.409336 2.157600 1.084684 2.148464 41 H 3.394908 3.874572 3.398381 2.147845 1.084220 42 H 8.323213 9.471896 9.583471 8.564193 7.279277 43 H 7.726937 8.976466 9.337252 8.527143 7.203151 31 32 33 34 35 31 C 0.000000 32 H 15.339078 0.000000 33 H 12.869118 4.163191 0.000000 34 H 12.011693 5.209334 3.830695 0.000000 35 H 13.299805 6.175877 7.350732 4.268943 0.000000 36 H 8.629603 6.802251 5.445208 4.514121 5.832937 37 H 6.605810 10.719958 7.256713 6.999383 10.077052 38 H 4.580042 12.514957 9.269496 8.892537 11.458524 39 H 2.671914 14.648420 11.610270 11.069786 13.162867 40 H 2.675432 13.316748 11.384383 10.302579 11.066097 41 H 4.598928 10.898093 8.954926 7.884815 8.944936 42 H 10.905495 4.580687 3.836549 4.519600 6.150384 43 H 10.711135 5.131068 2.771920 4.501964 7.253342 36 37 38 39 40 36 H 0.000000 37 H 5.546518 0.000000 38 H 6.614741 2.223637 0.000000 39 H 8.328978 4.670882 2.453807 0.000000 40 H 6.538708 6.331292 4.959754 4.303586 0.000000 41 H 4.107104 4.795850 4.300189 4.959117 2.481770 42 H 2.686121 7.101248 8.493876 10.404151 8.901781 43 H 3.321598 6.073672 7.685741 9.797685 9.059376 41 42 43 41 H 0.000000 42 H 6.540180 0.000000 43 H 6.690522 1.782815 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155426 0.0583023 0.0551837 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2582390520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.001173 -0.000677 0.000393 Rot= 1.000000 0.000012 -0.000004 -0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2114 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2348 1468. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367115 A.U. after 8 cycles NFock= 8 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 0.000006991 -0.000011973 -0.000009450 2 9 0.000001326 0.000005787 0.000007684 3 9 0.000012328 0.000013665 0.000011756 4 8 0.000001002 -0.000006918 -0.000010274 5 1 -0.000001844 -0.000000042 0.000005788 6 7 -0.000012117 0.000000894 0.000014700 7 7 -0.000003463 0.000005742 -0.000000923 8 7 -0.000011407 0.000007236 0.000010056 9 7 -0.000004227 -0.000003491 0.000003835 10 7 -0.000002955 -0.000001018 -0.000000498 11 6 0.000006498 -0.000004542 0.000002081 12 6 0.000011592 -0.000010510 -0.000016944 13 6 0.000012646 0.000000391 -0.000008995 14 6 0.000008782 0.000001147 -0.000008873 15 6 -0.000003104 0.000006513 -0.000004166 16 6 -0.000002605 -0.000007574 0.000004835 17 6 -0.000005124 -0.000006554 -0.000005077 18 6 -0.000003725 0.000001164 0.000001174 19 6 0.000008383 0.000004578 -0.000000213 20 6 -0.000024941 -0.000013741 -0.000013453 21 6 -0.000007693 0.000012588 0.000019566 22 6 -0.000001592 0.000008806 -0.000004054 23 6 -0.000002790 -0.000000059 0.000016072 24 6 0.000005952 0.000000918 -0.000017004 25 6 0.000002321 -0.000008894 0.000002088 26 6 -0.000003337 0.000002451 0.000008970 27 6 0.000004136 -0.000010041 -0.000009013 28 6 -0.000006112 0.000007779 0.000010158 29 6 0.000003113 -0.000005186 -0.000010294 30 6 -0.000000020 0.000014532 0.000009036 31 6 0.000010961 -0.000001935 -0.000003972 32 1 -0.000002024 0.000001434 0.000002254 33 1 0.000000039 0.000000057 -0.000004270 34 1 0.000005064 0.000000627 -0.000001351 35 1 0.000001684 0.000000487 -0.000001323 36 1 0.000000149 -0.000003561 -0.000002566 37 1 0.000001403 0.000002813 0.000000142 38 1 -0.000000354 0.000000636 0.000000653 39 1 0.000001186 -0.000000282 -0.000000018 40 1 0.000000570 0.000000515 0.000000338 41 1 0.000000313 -0.000001933 0.000001208 42 1 -0.000004066 -0.000002126 0.000001504 43 1 -0.000002938 -0.000000381 -0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024941 RMS 0.000007220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021908 RMS 0.000003749 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= -2.27D-08 DEPred=-1.76D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.01D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00117 0.00255 0.00655 0.00936 0.01179 Eigenvalues --- 0.01275 0.01497 0.01559 0.01714 0.01773 Eigenvalues --- 0.01787 0.01827 0.02010 0.02023 0.02062 Eigenvalues --- 0.02063 0.02087 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02184 0.02199 0.02206 0.02213 Eigenvalues --- 0.02261 0.02281 0.02304 0.02345 0.02434 Eigenvalues --- 0.02494 0.02510 0.02653 0.03400 0.04468 Eigenvalues --- 0.05508 0.06435 0.06732 0.07265 0.07665 Eigenvalues --- 0.08072 0.08261 0.09585 0.12773 0.13683 Eigenvalues --- 0.15692 0.15924 0.15975 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16097 0.16129 Eigenvalues --- 0.16541 0.17479 0.20413 0.22040 0.22308 Eigenvalues --- 0.22936 0.23152 0.23539 0.23617 0.23829 Eigenvalues --- 0.23903 0.23993 0.24760 0.24928 0.24965 Eigenvalues --- 0.25036 0.25041 0.25277 0.25829 0.25858 Eigenvalues --- 0.27767 0.28126 0.30426 0.33305 0.34241 Eigenvalues --- 0.34479 0.34608 0.34951 0.35197 0.35318 Eigenvalues --- 0.35358 0.35383 0.35454 0.35520 0.35676 Eigenvalues --- 0.35831 0.35865 0.36304 0.36879 0.38725 Eigenvalues --- 0.40335 0.41041 0.41567 0.42066 0.42360 Eigenvalues --- 0.43701 0.44022 0.44466 0.45396 0.46104 Eigenvalues --- 0.46464 0.46598 0.46705 0.47774 0.48561 Eigenvalues --- 0.49404 0.50267 0.51538 0.52126 0.53514 Eigenvalues --- 0.53742 0.54278 0.55210 0.56477 0.59643 Eigenvalues --- 0.61312 0.70801 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.04074990D-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: 1.35524 0.12242 -0.47765 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075510 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35545 0.00001 -0.00006 0.00004 -0.00002 3.35543 R2 3.20165 0.00001 -0.00001 0.00003 0.00003 3.20167 R3 2.53904 -0.00001 0.00001 -0.00001 0.00000 2.53904 R4 2.57855 0.00002 -0.00005 0.00003 -0.00002 2.57854 R5 1.82671 0.00000 0.00002 0.00001 0.00003 1.82674 R6 2.66487 0.00001 -0.00008 0.00000 -0.00007 2.66480 R7 2.56917 -0.00000 -0.00001 -0.00000 -0.00001 2.56915 R8 2.49264 -0.00002 0.00002 -0.00002 0.00000 2.49264 R9 2.55521 -0.00000 -0.00001 0.00000 -0.00001 2.55520 R10 2.49553 -0.00000 0.00001 -0.00000 0.00001 2.49554 R11 2.54852 0.00001 -0.00002 0.00002 0.00000 2.54852 R12 2.72244 -0.00001 0.00002 -0.00002 -0.00000 2.72244 R13 2.53092 -0.00000 -0.00001 0.00000 -0.00001 2.53092 R14 2.53849 -0.00001 0.00002 -0.00001 0.00001 2.53849 R15 2.19685 0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.04379 -0.00000 0.00000 -0.00000 0.00000 2.04379 R17 2.04145 -0.00000 0.00001 -0.00000 0.00000 2.04146 R18 2.92597 -0.00000 -0.00001 0.00001 -0.00000 2.92597 R19 2.05641 -0.00000 0.00001 -0.00001 -0.00000 2.05641 R20 2.06594 -0.00000 0.00001 -0.00000 0.00001 2.06595 R21 2.96625 0.00001 0.00009 0.00001 0.00010 2.96635 R22 2.78960 0.00001 -0.00005 0.00003 -0.00001 2.78959 R23 2.64301 -0.00000 0.00001 -0.00001 0.00000 2.64302 R24 2.63794 0.00000 -0.00001 -0.00001 -0.00002 2.63792 R25 2.62266 0.00000 -0.00001 0.00001 -0.00000 2.62266 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64303 0.00000 -0.00000 0.00000 -0.00000 2.64303 R28 2.59917 0.00000 -0.00002 0.00000 -0.00002 2.59915 R29 2.05768 -0.00000 0.00000 -0.00000 0.00000 2.05768 R30 2.57941 -0.00000 0.00001 -0.00001 0.00001 2.57942 R31 2.61844 -0.00000 0.00002 -0.00000 0.00002 2.61846 R32 2.05020 -0.00000 0.00001 -0.00001 -0.00000 2.05020 R33 2.64175 -0.00000 -0.00000 -0.00001 -0.00001 2.64174 R34 2.04342 -0.00000 0.00001 -0.00000 0.00000 2.04342 R35 2.78140 0.00001 -0.00000 0.00001 0.00001 2.78141 R36 2.64878 0.00000 0.00000 0.00000 0.00000 2.64878 R37 2.64961 0.00001 -0.00001 0.00001 0.00000 2.64961 R38 2.61905 -0.00001 0.00000 -0.00001 -0.00001 2.61904 R39 2.05020 -0.00000 0.00000 -0.00000 0.00000 2.05020 R40 2.64881 0.00001 -0.00001 0.00001 0.00000 2.64881 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04951 R42 2.64936 0.00000 -0.00001 0.00000 -0.00001 2.64935 R43 2.70257 -0.00001 0.00002 -0.00001 0.00000 2.70257 R44 2.61825 -0.00001 0.00001 -0.00001 0.00000 2.61825 R45 2.04975 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 A1 1.55384 -0.00000 0.00001 -0.00001 0.00001 1.55385 A2 1.89917 -0.00000 0.00003 -0.00002 0.00000 1.89918 A3 1.78693 0.00000 -0.00001 0.00002 0.00001 1.78694 A4 1.78444 -0.00000 -0.00001 0.00001 -0.00000 1.78443 A5 1.91508 0.00000 0.00001 -0.00001 0.00000 1.91509 A6 2.10961 -0.00001 0.00002 -0.00001 0.00001 2.10962 A7 2.25790 0.00001 -0.00003 0.00002 -0.00001 2.25788 A8 1.95997 0.00000 0.00000 0.00001 0.00001 1.95997 A9 2.01222 0.00000 0.00001 -0.00001 -0.00000 2.01222 A10 2.15045 0.00000 -0.00001 0.00002 0.00001 2.15046 A11 2.12049 -0.00000 0.00000 -0.00000 -0.00000 2.12048 A12 1.92609 -0.00000 -0.00000 -0.00001 -0.00001 1.92608 A13 2.21528 -0.00000 -0.00001 -0.00001 -0.00002 2.21526 A14 2.14181 0.00000 0.00001 0.00002 0.00003 2.14184 A15 1.96379 -0.00000 0.00000 0.00000 0.00001 1.96379 A16 1.87649 0.00000 -0.00000 0.00001 0.00001 1.87650 A17 1.90955 0.00000 -0.00003 0.00001 -0.00002 1.90954 A18 1.91895 -0.00000 0.00001 -0.00003 -0.00001 1.91894 A19 1.88167 -0.00000 0.00002 -0.00001 0.00000 1.88167 A20 1.91327 0.00000 0.00000 0.00001 0.00001 1.91329 A21 1.83704 -0.00000 0.00005 -0.00003 0.00003 1.83707 A22 1.94757 -0.00000 0.00001 -0.00004 -0.00002 1.94754 A23 1.95651 0.00000 0.00006 0.00001 0.00007 1.95658 A24 1.93013 0.00000 -0.00005 0.00001 -0.00003 1.93010 A25 1.94699 0.00000 0.00003 0.00001 0.00004 1.94703 A26 1.84776 -0.00000 -0.00011 0.00003 -0.00008 1.84768 A27 2.09235 -0.00001 -0.00001 -0.00004 -0.00005 2.09230 A28 2.12103 0.00001 -0.00001 0.00002 0.00001 2.12104 A29 2.06821 0.00000 0.00002 0.00002 0.00004 2.06825 A30 2.08226 -0.00000 -0.00001 -0.00001 -0.00002 2.08224 A31 2.13240 -0.00000 0.00003 -0.00002 0.00000 2.13241 A32 2.06638 0.00000 -0.00002 0.00003 0.00001 2.06639 A33 2.06789 0.00000 0.00000 0.00001 0.00001 2.06789 A34 2.09041 -0.00000 -0.00000 -0.00001 -0.00001 2.09039 A35 2.12306 0.00000 -0.00000 0.00000 0.00000 2.12306 A36 2.05175 0.00000 -0.00001 0.00000 -0.00001 2.05174 A37 2.07632 0.00000 0.00001 0.00000 0.00001 2.07633 A38 2.15278 -0.00000 -0.00000 -0.00000 -0.00001 2.15277 A39 2.12652 -0.00000 0.00003 -0.00000 0.00003 2.12656 A40 2.06603 0.00000 0.00002 0.00001 0.00003 2.06606 A41 2.10678 -0.00001 0.00003 -0.00001 0.00001 2.10679 A42 2.10947 0.00000 -0.00005 0.00000 -0.00004 2.10943 A43 2.23254 -0.00000 0.00002 -0.00001 0.00001 2.23255 A44 2.04292 -0.00000 0.00000 -0.00001 -0.00000 2.04291 A45 2.00767 0.00000 -0.00003 0.00002 -0.00001 2.00766 A46 1.96478 -0.00000 0.00001 -0.00001 -0.00000 1.96478 A47 2.19021 0.00000 0.00000 0.00001 0.00001 2.19022 A48 2.12705 -0.00000 -0.00000 -0.00000 -0.00001 2.12704 A49 1.94621 -0.00000 -0.00001 -0.00001 -0.00001 1.94619 A50 2.10032 0.00000 -0.00003 0.00001 -0.00002 2.10031 A51 2.23661 -0.00000 0.00004 -0.00001 0.00003 2.23664 A52 1.99991 0.00001 -0.00001 0.00001 0.00000 1.99992 A53 2.09319 -0.00000 -0.00002 -0.00000 -0.00002 2.09316 A54 2.19003 -0.00000 0.00003 -0.00001 0.00002 2.19005 A55 2.12437 0.00000 0.00000 0.00001 0.00002 2.12438 A56 2.08108 -0.00000 0.00000 -0.00001 -0.00000 2.08108 A57 2.07774 -0.00000 -0.00001 -0.00001 -0.00001 2.07773 A58 2.10680 0.00000 0.00000 0.00001 0.00001 2.10680 A59 2.10616 0.00000 0.00001 -0.00000 0.00000 2.10617 A60 2.07020 -0.00000 -0.00001 -0.00000 -0.00001 2.07019 A61 2.09063 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10074 -0.00000 -0.00000 0.00000 0.00000 2.10075 A63 2.09180 -0.00000 -0.00000 -0.00001 -0.00001 2.09180 A64 2.09372 -0.00000 -0.00000 -0.00001 -0.00001 2.09371 A65 2.09324 0.00000 0.00000 0.00000 0.00001 2.09324 A66 2.09623 0.00000 -0.00000 0.00001 0.00001 2.09624 A67 2.09077 0.00000 -0.00000 0.00001 0.00001 2.09078 A68 2.09153 -0.00000 0.00000 -0.00001 -0.00001 2.09153 A69 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10088 A70 2.10671 -0.00000 0.00000 -0.00000 0.00000 2.10671 A71 2.07598 -0.00000 0.00000 -0.00001 -0.00000 2.07598 A72 2.10050 0.00000 -0.00001 0.00001 0.00000 2.10050 A73 3.14051 -0.00000 0.00002 -0.00000 0.00002 3.14053 A74 3.14150 -0.00001 0.00002 -0.00005 -0.00002 3.14147 D1 -0.00513 0.00000 0.00002 0.00004 0.00006 -0.00507 D2 3.08548 -0.00000 0.00006 -0.00005 0.00002 3.08550 D3 -0.00154 -0.00000 -0.00000 -0.00004 -0.00004 -0.00158 D4 3.13020 0.00000 0.00012 -0.00001 0.00011 3.13031 D5 -2.89443 -0.00000 0.00010 -0.00030 -0.00021 -2.89463 D6 -0.80014 -0.00000 0.00008 -0.00033 -0.00024 -0.80039 D7 1.26908 -0.00000 -0.00000 -0.00031 -0.00031 1.26877 D8 0.00285 -0.00000 0.00003 -0.00004 -0.00002 0.00283 D9 3.13732 -0.00000 -0.00001 -0.00001 -0.00002 3.13730 D10 -0.00512 0.00000 -0.00002 0.00006 0.00004 -0.00508 D11 3.13616 0.00000 -0.00001 0.00000 -0.00001 3.13616 D12 -0.00377 -0.00000 0.00001 0.00002 0.00003 -0.00374 D13 -3.11163 -0.00000 0.00006 -0.00003 0.00003 -3.11160 D14 0.00055 0.00000 -0.00002 0.00001 -0.00001 0.00054 D15 -3.13405 -0.00000 0.00001 -0.00002 -0.00001 -3.13406 D16 0.00592 -0.00000 0.00001 -0.00005 -0.00004 0.00587 D17 -3.13538 0.00000 -0.00000 -0.00000 -0.00000 -3.13538 D18 3.11005 -0.00000 -0.00005 0.00000 -0.00005 3.11001 D19 -0.03124 0.00000 -0.00006 0.00005 -0.00000 -0.03125 D20 1.78707 0.00000 -0.00010 0.00003 -0.00008 1.78699 D21 -0.32836 0.00000 -0.00012 0.00005 -0.00007 -0.32842 D22 -2.40501 -0.00000 -0.00010 0.00002 -0.00008 -2.40509 D23 -1.31344 -0.00000 -0.00004 -0.00003 -0.00007 -1.31352 D24 2.85432 0.00000 -0.00006 -0.00001 -0.00006 2.85425 D25 0.77766 -0.00000 -0.00004 -0.00004 -0.00008 0.77758 D26 0.01063 -0.00000 -0.00004 -0.00003 -0.00007 0.01056 D27 -3.08209 0.00000 -0.00008 0.00005 -0.00003 -3.08212 D28 -0.01209 -0.00000 0.00004 0.00000 0.00005 -0.01205 D29 3.14084 -0.00000 -0.00001 0.00000 -0.00001 3.14083 D30 1.13671 -0.00000 -0.00003 0.00009 0.00005 1.13676 D31 -0.96907 0.00000 -0.00005 0.00014 0.00009 -0.96898 D32 -3.02061 0.00000 0.00009 0.00009 0.00018 -3.02043 D33 -3.05549 0.00000 -0.00003 0.00008 0.00006 -3.05543 D34 1.12192 0.00000 -0.00005 0.00014 0.00009 1.12201 D35 -0.92962 0.00000 0.00010 0.00009 0.00018 -0.92944 D36 -0.97048 -0.00000 -0.00001 0.00007 0.00007 -0.97041 D37 -3.07626 0.00000 -0.00003 0.00013 0.00010 -3.07616 D38 1.15539 0.00000 0.00012 0.00008 0.00020 1.15558 D39 -0.05339 0.00000 0.00004 0.00001 0.00005 -0.05334 D40 -3.13360 0.00000 0.00006 0.00001 0.00006 -3.13354 D41 1.98518 -0.00000 0.00009 -0.00004 0.00005 1.98523 D42 -1.09503 -0.00000 0.00010 -0.00004 0.00006 -1.09497 D43 -2.18646 0.00000 0.00003 -0.00000 0.00003 -2.18643 D44 1.01652 0.00000 0.00004 -0.00001 0.00004 1.01656 D45 0.10710 0.00000 -0.00033 0.00025 -0.00009 0.10702 D46 -3.02180 0.00000 -0.00021 0.00019 -0.00002 -3.02182 D47 -1.94815 0.00000 -0.00046 0.00027 -0.00019 -1.94834 D48 1.20614 0.00000 -0.00033 0.00021 -0.00012 1.20601 D49 2.23444 0.00000 -0.00035 0.00023 -0.00012 2.23432 D50 -0.89446 0.00000 -0.00023 0.00017 -0.00005 -0.89452 D51 -3.10602 0.00000 -0.00001 0.00005 0.00004 -3.10597 D52 -0.03593 -0.00000 -0.00002 -0.00001 -0.00003 -0.03596 D53 -0.02396 0.00000 -0.00002 0.00006 0.00003 -0.02393 D54 3.04612 -0.00000 -0.00003 -0.00001 -0.00004 3.04608 D55 0.06259 -0.00000 0.00006 -0.00010 -0.00004 0.06254 D56 -3.12435 -0.00000 0.00007 -0.00015 -0.00007 -3.12442 D57 -3.01845 -0.00000 0.00007 -0.00010 -0.00003 -3.01848 D58 0.07781 -0.00000 0.00009 -0.00015 -0.00006 0.07775 D59 -3.13996 0.00000 -0.00003 0.00003 -0.00000 -3.13996 D60 -0.06355 0.00000 -0.00006 0.00007 0.00000 -0.06354 D61 0.07043 0.00000 -0.00002 0.00009 0.00007 0.07050 D62 -3.13634 0.00000 -0.00005 0.00013 0.00008 -3.13627 D63 -3.11139 -0.00000 0.00004 -0.00006 -0.00002 -3.11141 D64 0.10120 -0.00000 0.00009 -0.00009 0.00000 0.10120 D65 0.09620 -0.00000 0.00007 -0.00009 -0.00002 0.09618 D66 -2.97439 -0.00000 0.00012 -0.00013 -0.00001 -2.97440 D67 -0.04173 -0.00000 -0.00000 0.00000 -0.00000 -0.04173 D68 3.02550 0.00000 -0.00006 0.00004 -0.00002 3.02549 D69 3.05039 0.00000 -0.00006 0.00008 0.00001 3.05040 D70 -0.04481 0.00000 -0.00008 0.00012 0.00004 -0.04476 D71 0.07879 0.00000 0.00016 0.00005 0.00022 0.07901 D72 -3.11823 0.00000 0.00021 -0.00004 0.00016 -3.11807 D73 -3.07527 0.00000 0.00004 0.00011 0.00015 -3.07513 D74 0.01089 0.00000 0.00008 0.00001 0.00010 0.01099 D75 0.00806 0.00000 -0.00002 0.00003 0.00000 0.00806 D76 3.13758 0.00000 0.00004 0.00003 0.00006 3.13764 D77 -3.12272 -0.00000 -0.00016 -0.00000 -0.00016 -3.12288 D78 0.00680 -0.00000 -0.00010 -0.00000 -0.00010 0.00670 D79 -3.05967 -0.00000 -0.00104 -0.00011 -0.00114 -3.06082 D80 0.08127 -0.00000 -0.00101 -0.00011 -0.00112 0.08015 D81 0.09458 -0.00000 -0.00110 -0.00011 -0.00121 0.09338 D82 -3.04766 -0.00000 -0.00107 -0.00011 -0.00118 -3.04884 D83 -3.13867 0.00000 -0.00002 -0.00000 -0.00002 -3.13869 D84 0.01037 -0.00000 -0.00011 -0.00000 -0.00011 0.01026 D85 0.00357 -0.00000 -0.00005 0.00000 -0.00004 0.00352 D86 -3.13058 -0.00000 -0.00013 -0.00000 -0.00014 -3.13071 D87 3.13898 -0.00000 0.00002 -0.00000 0.00002 3.13900 D88 -0.00163 -0.00000 0.00001 -0.00000 0.00001 -0.00162 D89 -0.00324 0.00000 0.00004 -0.00000 0.00004 -0.00320 D90 3.13933 0.00000 0.00004 -0.00000 0.00004 3.13936 D91 -0.00134 -0.00000 0.00002 -0.00000 0.00002 -0.00132 D92 -3.14032 -0.00000 -0.00001 -0.00000 -0.00001 -3.14033 D93 3.13296 0.00000 0.00011 0.00000 0.00011 3.13307 D94 -0.00602 0.00000 0.00007 0.00000 0.00008 -0.00595 D95 -0.00126 0.00000 0.00001 0.00000 0.00001 -0.00125 D96 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13773 0.00000 0.00004 0.00000 0.00005 3.13778 D98 -0.00262 0.00000 0.00003 0.00000 0.00003 -0.00259 D99 0.00158 -0.00000 -0.00002 -0.00000 -0.00002 0.00156 D100 -3.14080 -0.00000 -0.00001 0.00000 -0.00001 -3.14081 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00045 -0.00000 0.00001 0.00000 0.00001 -0.00044 D103 0.00069 0.00000 -0.00001 0.00000 -0.00001 0.00068 D104 3.14130 0.00000 -0.00001 0.00000 -0.00001 3.14129 D105 -3.14011 -0.00000 -0.00002 -0.00000 -0.00002 -3.14012 D106 0.00050 -0.00000 -0.00002 0.00000 -0.00001 0.00048 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004623 0.000006 NO RMS Displacement 0.000755 0.000004 NO Predicted change in Energy=-1.396676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183453 5.343508 7.723083 2 9 0 -0.334561 7.424075 1.452837 3 9 0 2.957702 10.171213 4.812048 4 8 0 2.720334 5.927929 5.038235 5 1 0 1.770592 5.750663 5.006443 6 7 0 5.166475 6.083367 1.616664 7 7 0 4.921104 8.145574 2.518577 8 7 0 4.750571 7.190178 3.460096 9 7 0 1.883632 7.714763 8.752431 10 7 0 -0.100743 9.169010 15.948560 11 6 0 5.167583 7.430824 1.435839 12 6 0 4.896228 5.970758 2.902811 13 6 0 4.418820 7.540824 4.817473 14 6 0 2.920017 7.320343 5.137448 15 6 0 2.017384 8.106976 4.122315 16 6 0 1.203650 7.406763 3.225827 17 6 0 0.442709 8.113259 2.304976 18 6 0 0.410453 9.511504 2.298529 19 6 0 1.251136 10.171355 3.164327 20 6 0 2.056492 9.499815 4.038155 21 6 0 2.569032 7.837945 6.474617 22 6 0 2.205120 7.114657 7.599067 23 6 0 1.743126 5.491762 9.352383 24 6 0 1.633499 6.832207 9.733767 25 6 0 1.264163 7.311170 11.075613 26 6 0 1.088468 6.428875 12.150501 27 6 0 0.737214 6.902412 13.404776 28 6 0 0.556516 8.278026 13.604194 29 6 0 0.732797 9.169382 12.536511 30 6 0 1.083597 8.685520 11.286522 31 6 0 0.194021 8.770144 14.897144 32 1 0 5.361503 7.900234 0.480982 33 1 0 4.796798 5.055100 3.467361 34 1 0 1.193889 6.324365 3.179962 35 1 0 -0.316445 10.019282 1.666523 36 1 0 2.582593 8.914790 6.606027 37 1 0 1.575508 4.609897 9.955292 38 1 0 1.231315 5.361418 12.019409 39 1 0 0.603862 6.214789 14.232815 40 1 0 0.593161 10.233558 12.693275 41 1 0 1.221959 9.366717 10.454440 42 1 0 4.678226 8.588289 4.957888 43 1 0 5.002046 6.922757 5.505255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070016 0.000000 3 F 5.690371 5.447023 0.000000 4 O 2.799678 4.942258 4.255932 0.000000 5 H 2.777834 4.456466 4.581297 0.966667 0.000000 6 N 6.836239 5.664428 5.639117 4.208909 4.809711 7 N 6.514076 5.410949 3.635680 4.013728 4.674484 8 N 5.307856 5.471962 3.732120 2.864552 3.652899 9 N 2.602364 7.634720 4.765962 4.205722 4.231181 10 N 9.354705 14.602241 11.592256 11.725966 11.615374 11 C 7.265766 5.502174 4.877713 4.607057 5.206890 12 C 5.566651 5.619227 5.004687 3.048997 3.774031 13 C 4.274064 5.824863 3.008960 2.352662 3.202108 14 C 3.337051 4.917255 2.869628 1.410153 1.949932 15 C 4.542011 3.622721 2.370866 2.466027 2.528793 16 C 5.044041 2.347314 3.637991 2.787849 2.496935 17 C 6.329106 1.343602 4.104360 4.175398 3.826624 18 C 7.066930 2.372257 3.638883 5.067893 4.829772 19 C 6.705190 3.604328 2.372205 4.865875 4.817234 20 C 5.556051 4.087750 1.364502 3.768185 3.882713 21 C 2.815946 5.815532 2.891252 2.394629 2.673908 22 C 1.775618 6.657466 4.204329 2.869081 2.961586 23 C 1.694252 8.393655 6.632278 4.444891 4.353732 24 C 2.561547 8.532137 6.093094 4.903769 4.851404 25 C 3.994527 9.755331 7.090851 6.362682 6.287008 26 C 4.688181 10.837686 8.447012 7.314250 7.208524 27 C 6.066583 12.011232 9.457833 8.653404 8.539695 28 C 6.770952 12.213874 9.308689 9.142249 9.043388 29 C 6.317500 11.270900 8.100692 8.407227 8.334661 30 C 5.007677 10.015178 6.902056 7.023127 6.965970 31 C 8.195538 13.521860 10.550360 10.566860 10.460822 32 H 8.311730 5.797963 5.449196 5.624438 6.164016 33 H 5.002391 6.000099 5.600453 2.746120 3.465618 34 H 4.751974 2.555090 4.535744 2.437288 1.999438 35 H 8.049489 2.604053 4.542846 6.109798 5.807916 36 H 3.763134 6.106340 2.222087 3.376134 3.637267 37 H 2.427043 9.157494 7.700107 5.217785 5.082372 38 H 4.400603 10.879290 8.835190 7.160649 7.044431 39 H 6.755061 12.871319 10.485452 9.439388 9.311423 40 H 7.151533 11.623309 8.228529 9.036755 8.976083 41 H 4.956914 9.339458 5.957903 6.588298 6.561823 42 H 4.939514 6.226461 2.342460 3.304136 4.063105 43 H 3.918833 6.719582 3.900300 2.532587 3.473458 6 7 8 9 10 6 N 0.000000 7 N 2.264145 0.000000 8 N 2.190034 1.352155 0.000000 9 N 8.022324 6.947861 6.041799 0.000000 10 N 15.577806 14.374659 13.542997 7.605054 0.000000 11 C 1.359537 1.320584 2.080727 8.024804 15.536912 12 C 1.319049 2.208638 1.348617 6.807007 14.331437 13 C 3.595601 2.429596 1.440654 4.684157 12.123471 14 C 4.355755 3.397622 2.486238 3.781239 11.376411 15 C 4.504449 3.317387 2.957933 4.648623 12.061279 16 C 4.477139 3.855581 3.561242 5.576791 12.910263 17 C 5.187312 4.483602 4.554564 6.618514 13.695157 18 C 5.902272 4.718067 5.057116 6.859401 13.663893 19 C 5.868287 4.241397 4.606620 6.136922 12.894530 20 C 5.216104 3.514127 3.595364 5.043877 12.108710 21 C 5.781433 4.612714 3.777043 2.381886 9.932524 22 C 6.754430 5.852412 4.859640 1.339303 8.902326 23 C 8.480016 7.990192 6.829963 2.306820 7.773774 24 C 8.884258 8.036930 7.014501 1.343313 6.862354 25 C 10.305691 9.343035 8.376502 2.437992 5.390747 26 C 11.300940 10.507622 9.461169 3.719230 4.831958 27 C 12.619381 11.728586 10.727838 4.859887 3.508629 28 C 13.029548 11.914616 11.030695 5.061433 2.592662 29 C 12.182942 10.906379 10.121318 4.214214 3.512387 30 C 10.814216 9.586181 8.771300 2.829142 4.834358 31 C 14.433130 13.265155 12.412273 6.459575 1.162521 32 H 2.151468 2.099032 3.122905 8.974790 16.452717 33 H 2.149203 3.235224 2.135591 6.594870 14.024639 34 H 4.275912 4.200757 3.671252 5.784580 13.145538 35 H 6.749543 5.627494 6.074157 7.769250 14.308951 36 H 6.291832 4.771538 4.191813 2.556494 9.723571 37 H 9.197764 8.888124 7.676356 3.343950 7.714570 38 H 11.145573 10.565599 9.433523 4.078835 5.631196 39 H 13.416482 12.632889 11.584388 5.824289 3.488219 40 H 12.681901 11.252344 10.573449 4.851793 3.494517 41 H 10.219878 8.840407 8.130762 2.462438 5.654554 42 H 4.204379 2.491029 2.050202 4.792845 11.998778 43 H 3.981552 3.228325 2.077842 4.571207 11.838358 11 12 13 14 15 11 C 0.000000 12 C 2.087447 0.000000 13 C 3.465284 2.521697 0.000000 14 C 4.331935 3.274200 1.548355 0.000000 15 C 4.195007 3.786603 2.563331 1.569724 0.000000 16 C 4.349414 3.975121 3.590073 2.570541 1.398625 17 C 4.852375 4.978107 4.738119 3.845604 2.404653 18 C 5.263434 5.746670 5.127929 4.377049 2.807333 19 C 5.082985 5.567774 4.436982 3.847940 2.401362 20 C 4.553203 4.669834 3.166319 2.589251 1.395928 21 C 5.683969 4.654033 2.501224 1.476186 2.431053 22 C 6.845548 5.532213 3.580412 2.571566 3.620462 23 C 8.840732 7.195031 5.650080 4.742833 5.853903 24 C 9.039010 7.619019 5.694743 4.797870 5.767217 25 C 10.400781 9.043411 7.012055 6.164718 7.039105 26 C 11.508565 10.011427 8.130250 7.302890 8.254131 27 C 12.773521 11.333872 9.365019 8.560842 9.447428 28 C 13.040267 11.776085 9.626387 8.842459 9.595281 29 C 12.079521 10.971487 8.707613 7.934042 8.577737 30 C 10.737279 9.601703 7.367676 6.561042 7.247934 31 C 14.413079 13.183753 10.998179 10.236438 10.948123 32 H 1.081527 3.131232 4.452300 5.289593 4.948250 33 H 3.147798 1.080293 2.853856 3.382724 4.179480 34 H 4.478443 3.729499 3.815939 2.793428 2.178043 35 H 6.068598 6.714977 6.204351 5.459513 3.890319 36 H 5.967845 5.266312 2.908339 2.193819 2.672237 37 H 9.666525 7.913065 6.562921 5.689098 6.815308 38 H 11.479922 9.844553 8.171773 7.351904 8.397623 39 H 13.640707 12.118290 10.245045 9.450531 10.382708 40 H 12.470386 11.512647 9.160499 8.425652 8.944949 41 H 10.032487 9.058692 6.732697 5.944869 6.505034 42 H 3.739522 3.335017 1.088206 2.175139 2.830182 43 H 4.104349 2.773123 1.093254 2.151325 3.496156 16 17 18 19 20 16 C 0.000000 17 C 1.387852 0.000000 18 C 2.432895 1.398632 0.000000 19 C 2.765684 2.372297 1.375411 0.000000 20 C 2.401683 2.744219 2.394969 1.364969 0.000000 21 C 3.550327 4.688598 4.989987 4.259070 2.993470 22 C 4.495942 5.668394 6.087808 5.469955 4.288492 23 C 6.441503 7.630811 8.227466 7.773847 6.663612 24 C 6.547379 7.631907 7.997326 7.379272 6.303575 25 C 7.850601 8.845462 9.088866 8.412448 7.412407 26 C 8.978827 10.009421 10.345223 9.735704 8.727995 27 C 10.202105 11.169532 11.413275 10.761827 9.809210 28 C 10.434960 11.300992 11.373691 10.632875 9.759703 29 C 9.487748 10.289988 10.248767 9.439834 8.607173 30 C 8.162380 9.022549 9.050933 8.258683 7.358562 31 C 11.793973 12.611742 12.622264 11.863385 11.041688 32 H 5.006538 5.250416 5.514759 5.408646 5.112263 33 H 4.301090 5.446243 6.361268 6.232144 5.252673 34 H 1.083413 2.128383 3.398316 3.847448 3.400597 35 H 3.401084 2.148688 1.088876 2.173442 3.394895 36 H 3.949859 4.870379 4.860946 3.898338 2.685704 37 H 7.297015 8.490236 9.165648 8.783635 7.691239 38 H 9.028360 10.127424 10.601534 10.077121 9.028160 39 H 11.087576 12.079052 12.382767 11.772205 10.808914 40 H 9.899295 10.603539 10.421395 9.551840 8.808565 41 H 7.489633 8.282038 8.197462 7.334443 6.471699 42 H 4.058167 5.020279 5.112573 4.179463 2.924086 43 H 4.456217 5.696194 6.169880 5.486589 4.179701 21 22 23 24 25 21 C 0.000000 22 C 1.385627 0.000000 23 C 3.803713 2.433382 0.000000 24 C 3.536776 2.227885 1.397951 0.000000 25 C 4.811376 3.606992 2.551308 1.471858 0.000000 26 C 6.032678 4.736324 3.022618 2.510047 1.401677 27 C 7.228961 5.992167 4.407231 3.779493 2.422759 28 C 7.421237 6.335052 5.220077 4.269718 2.798088 29 C 6.472329 5.546890 4.968332 3.758860 2.422710 30 C 5.106793 4.162061 3.791565 2.479559 1.402114 31 C 8.800491 7.749006 6.625096 5.699839 4.228228 32 H 6.612521 7.826047 9.879026 10.032583 11.374594 33 H 4.663771 5.294295 6.644477 7.241023 8.686476 34 H 3.877717 4.601699 6.252493 6.588134 7.957388 35 H 6.016808 7.070376 9.154929 8.890453 9.917821 36 H 1.084918 2.090237 4.468142 3.875653 4.928189 37 H 4.849997 3.496002 1.081332 2.234076 2.940907 38 H 6.218310 4.854026 2.718817 2.747568 2.166417 39 H 8.166159 6.883343 5.063527 4.656478 3.406754 40 H 6.950880 6.186834 5.913426 4.627113 3.406967 41 H 4.471101 3.767166 4.062195 2.666923 2.147768 42 H 2.704105 3.906875 6.124940 5.929858 7.121336 43 H 2.774309 3.499095 5.241059 5.406997 6.719488 26 27 28 29 30 26 C 0.000000 27 C 1.385938 0.000000 28 C 2.411547 1.401690 0.000000 29 C 2.790320 2.427562 1.401976 0.000000 30 C 2.416388 2.790422 2.411528 1.385516 0.000000 31 C 3.718283 2.451661 1.430141 2.454029 3.719556 32 H 12.514048 13.762418 13.980319 12.975802 11.648041 33 H 9.541273 10.892429 11.450879 10.756064 9.386538 34 H 8.971766 10.251318 10.624860 9.790390 8.444142 35 H 11.170434 12.190639 12.095537 10.953533 9.812412 36 H 6.257265 7.326532 7.313330 6.217492 4.920019 37 H 2.892202 4.225791 5.273330 5.306765 4.315652 38 H 1.084922 2.130268 3.387256 3.875114 3.407139 39 H 2.148653 1.084553 2.157395 3.409353 3.874958 40 H 3.874990 3.409328 2.157596 1.084686 2.148465 41 H 3.394902 3.874566 3.398383 2.147845 1.084220 42 H 8.323648 9.472259 9.583495 8.563855 7.278903 43 H 7.727827 8.977285 9.337682 8.527155 7.203099 31 32 33 34 35 31 C 0.000000 32 H 15.339014 0.000000 33 H 12.869617 4.163189 0.000000 34 H 12.011408 5.209305 3.830742 0.000000 35 H 13.299258 6.175351 7.350604 4.268960 0.000000 36 H 8.629532 6.802047 5.445286 4.514058 5.832926 37 H 6.605912 10.720196 7.257283 6.999294 10.076935 38 H 4.580039 12.515563 9.270600 8.891821 11.457465 39 H 2.671917 14.648849 11.611227 11.069132 13.161794 40 H 2.675431 13.316215 11.384396 10.302707 11.066280 41 H 4.598932 10.897535 8.954820 7.885095 8.945391 42 H 10.905503 4.580717 3.836556 4.519621 6.150411 43 H 10.711560 5.131081 2.771873 4.501901 7.253322 36 37 38 39 40 36 H 0.000000 37 H 5.546520 0.000000 38 H 6.614915 2.223473 0.000000 39 H 8.329062 4.670865 2.453795 0.000000 40 H 6.538469 6.331439 4.959746 4.303580 0.000000 41 H 4.106805 4.795986 4.300190 4.959114 2.481769 42 H 2.686009 7.101303 8.494644 10.404721 8.901173 43 H 3.321693 6.073986 7.687027 9.798752 9.059100 41 42 43 41 H 0.000000 42 H 6.539406 0.000000 43 H 6.690025 1.782826 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155443 0.0583023 0.0551850 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2637283195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.001109 -0.000623 0.000360 Rot= 1.000000 0.000011 -0.000003 -0.000041 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2341 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3209 1143. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367117 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 -0.000015129 -0.000008332 2 9 0.000002370 0.000004894 0.000008118 3 9 0.000014209 0.000013889 0.000012301 4 8 -0.000012819 -0.000025134 -0.000004653 5 1 0.000011248 0.000001579 0.000005150 6 7 -0.000007266 -0.000004392 0.000014601 7 7 -0.000005396 0.000005029 -0.000003752 8 7 -0.000007695 0.000003606 0.000013266 9 7 -0.000004296 -0.000004127 0.000000747 10 7 -0.000002831 -0.000000438 0.000002945 11 6 0.000005681 0.000001520 0.000003251 12 6 0.000005271 -0.000010189 -0.000021635 13 6 0.000012540 -0.000000571 -0.000006353 14 6 0.000004966 0.000028453 -0.000018860 15 6 0.000003995 -0.000007166 0.000005968 16 6 -0.000001428 -0.000002040 0.000001401 17 6 -0.000006986 -0.000009894 -0.000008700 18 6 -0.000005742 0.000002386 0.000001052 19 6 0.000012473 0.000009164 0.000005181 20 6 -0.000030125 -0.000012258 -0.000020874 21 6 -0.000007155 0.000004552 0.000022816 22 6 0.000004276 0.000014072 -0.000003136 23 6 0.000002494 -0.000000491 0.000010683 24 6 0.000003502 0.000002338 -0.000013753 25 6 0.000001317 -0.000008792 0.000003275 26 6 -0.000001590 -0.000000954 0.000005618 27 6 0.000002979 -0.000010235 -0.000004118 28 6 -0.000005288 0.000006122 0.000011013 29 6 0.000002796 -0.000000609 -0.000010164 30 6 -0.000000334 0.000013925 0.000008385 31 6 0.000010441 -0.000002700 -0.000009689 32 1 -0.000002167 0.000000845 0.000003093 33 1 -0.000000144 0.000002399 -0.000002527 34 1 0.000003735 0.000001555 0.000000495 35 1 0.000001515 -0.000000873 -0.000000915 36 1 -0.000001193 -0.000003403 -0.000003256 37 1 0.000001405 0.000003317 -0.000000356 38 1 -0.000000450 0.000002391 0.000001451 39 1 0.000001482 0.000000287 -0.000001606 40 1 0.000000890 -0.000000929 -0.000000254 41 1 -0.000000031 -0.000002025 0.000001952 42 1 -0.000002308 -0.000002387 0.000001154 43 1 -0.000004853 0.000002408 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030125 RMS 0.000008379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023577 RMS 0.000004163 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.57D-08 DEPred=-1.40D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.49D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00260 0.00519 0.00939 0.01181 Eigenvalues --- 0.01287 0.01492 0.01560 0.01709 0.01782 Eigenvalues --- 0.01795 0.01843 0.02011 0.02054 0.02059 Eigenvalues --- 0.02064 0.02069 0.02127 0.02133 0.02139 Eigenvalues --- 0.02169 0.02172 0.02188 0.02199 0.02206 Eigenvalues --- 0.02249 0.02280 0.02311 0.02349 0.02467 Eigenvalues --- 0.02489 0.02509 0.02841 0.03455 0.04509 Eigenvalues --- 0.05511 0.06378 0.06865 0.07328 0.07665 Eigenvalues --- 0.08150 0.08352 0.09514 0.12733 0.13801 Eigenvalues --- 0.15674 0.15856 0.15980 0.15986 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16082 0.16178 Eigenvalues --- 0.16584 0.17529 0.20257 0.22031 0.22425 Eigenvalues --- 0.22932 0.23307 0.23571 0.23683 0.23875 Eigenvalues --- 0.23949 0.24135 0.24858 0.24928 0.25019 Eigenvalues --- 0.25038 0.25144 0.25411 0.25850 0.26074 Eigenvalues --- 0.27623 0.28117 0.30591 0.33102 0.34251 Eigenvalues --- 0.34434 0.34509 0.34955 0.35174 0.35319 Eigenvalues --- 0.35359 0.35403 0.35457 0.35518 0.35663 Eigenvalues --- 0.35826 0.35857 0.36344 0.36753 0.38655 Eigenvalues --- 0.39993 0.41077 0.41620 0.42334 0.42369 Eigenvalues --- 0.43757 0.44351 0.44720 0.45386 0.46153 Eigenvalues --- 0.46387 0.46619 0.46647 0.48026 0.48621 Eigenvalues --- 0.49280 0.50178 0.51539 0.52103 0.52604 Eigenvalues --- 0.53649 0.54202 0.55453 0.56615 0.59939 Eigenvalues --- 0.63169 0.68449 1.26613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.36602687D-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: 2.03396 -1.03396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066256 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35543 0.00001 -0.00002 0.00003 0.00001 3.35544 R2 3.20167 0.00001 0.00003 0.00001 0.00003 3.20170 R3 2.53904 -0.00001 0.00000 -0.00001 -0.00001 2.53903 R4 2.57854 0.00002 -0.00002 0.00004 0.00002 2.57856 R5 1.82674 -0.00001 0.00003 -0.00001 0.00001 1.82675 R6 2.66480 0.00002 -0.00007 0.00005 -0.00003 2.66478 R7 2.56915 0.00000 -0.00001 0.00001 -0.00001 2.56914 R8 2.49264 -0.00002 0.00000 -0.00002 -0.00002 2.49262 R9 2.55520 -0.00000 -0.00001 0.00000 -0.00001 2.55520 R10 2.49554 -0.00000 0.00001 -0.00001 0.00000 2.49554 R11 2.54852 0.00001 0.00000 0.00001 0.00002 2.54853 R12 2.72244 -0.00001 -0.00000 -0.00002 -0.00002 2.72242 R13 2.53092 -0.00000 -0.00001 -0.00000 -0.00001 2.53091 R14 2.53849 -0.00001 0.00001 -0.00001 -0.00001 2.53849 R15 2.19685 0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R17 2.04146 -0.00000 0.00000 -0.00000 0.00000 2.04146 R18 2.92597 -0.00000 -0.00000 -0.00001 -0.00001 2.92596 R19 2.05641 -0.00000 -0.00000 -0.00000 -0.00000 2.05641 R20 2.06595 -0.00000 0.00001 -0.00001 0.00000 2.06595 R21 2.96635 -0.00000 0.00010 -0.00004 0.00007 2.96641 R22 2.78959 0.00001 -0.00001 0.00003 0.00001 2.78960 R23 2.64302 -0.00000 0.00000 -0.00000 0.00000 2.64302 R24 2.63792 0.00001 -0.00002 0.00000 -0.00001 2.63791 R25 2.62266 0.00000 -0.00000 0.00000 0.00000 2.62266 R26 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R27 2.64303 0.00001 -0.00000 0.00000 0.00000 2.64303 R28 2.59915 0.00001 -0.00002 0.00001 -0.00000 2.59915 R29 2.05768 -0.00000 0.00000 -0.00000 0.00000 2.05768 R30 2.57942 -0.00001 0.00001 -0.00001 -0.00000 2.57941 R31 2.61846 -0.00001 0.00002 -0.00002 0.00000 2.61846 R32 2.05020 -0.00000 -0.00000 -0.00000 -0.00001 2.05019 R33 2.64174 -0.00000 -0.00001 0.00000 -0.00001 2.64174 R34 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R35 2.78141 0.00001 0.00001 0.00001 0.00001 2.78142 R36 2.64878 0.00000 0.00000 -0.00000 0.00000 2.64879 R37 2.64961 0.00001 0.00000 0.00001 0.00001 2.64962 R38 2.61904 -0.00001 -0.00001 -0.00001 -0.00001 2.61903 R39 2.05020 -0.00000 0.00000 -0.00000 -0.00000 2.05020 R40 2.64881 0.00001 0.00000 0.00001 0.00001 2.64882 R41 2.04951 -0.00000 0.00000 -0.00000 0.00000 2.04951 R42 2.64935 0.00000 -0.00001 0.00001 -0.00000 2.64935 R43 2.70257 -0.00001 0.00000 -0.00001 -0.00001 2.70257 R44 2.61825 -0.00001 0.00000 -0.00001 -0.00001 2.61824 R45 2.04976 -0.00000 0.00000 -0.00000 0.00000 2.04976 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 A1 1.55385 -0.00001 0.00001 -0.00001 -0.00001 1.55384 A2 1.89918 0.00000 0.00001 -0.00000 0.00000 1.89918 A3 1.78694 0.00000 0.00001 -0.00000 0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 -0.00001 -0.00001 1.78442 A5 1.91509 -0.00000 0.00000 0.00000 0.00001 1.91509 A6 2.10962 -0.00001 0.00001 -0.00002 -0.00001 2.10961 A7 2.25788 0.00001 -0.00001 0.00002 0.00000 2.25789 A8 1.95997 -0.00000 0.00001 -0.00000 0.00000 1.95997 A9 2.01222 0.00000 -0.00000 0.00001 0.00001 2.01223 A10 2.15046 0.00000 0.00001 0.00000 0.00001 2.15047 A11 2.12048 -0.00000 -0.00000 -0.00001 -0.00002 2.12047 A12 1.92608 -0.00000 -0.00001 0.00000 -0.00001 1.92607 A13 2.21526 -0.00000 -0.00002 0.00000 -0.00002 2.21524 A14 2.14184 0.00000 0.00003 -0.00000 0.00003 2.14187 A15 1.96379 -0.00000 0.00001 -0.00002 -0.00001 1.96378 A16 1.87650 0.00000 0.00001 0.00002 0.00003 1.87653 A17 1.90954 0.00000 -0.00002 0.00001 -0.00001 1.90953 A18 1.91894 0.00000 -0.00001 0.00001 -0.00000 1.91893 A19 1.88167 -0.00000 0.00000 -0.00003 -0.00002 1.88165 A20 1.91329 -0.00000 0.00001 0.00000 0.00002 1.91330 A21 1.83707 -0.00000 0.00003 -0.00003 -0.00001 1.83706 A22 1.94754 0.00000 -0.00003 0.00002 -0.00001 1.94754 A23 1.95658 -0.00000 0.00008 -0.00005 0.00003 1.95661 A24 1.93010 0.00000 -0.00004 0.00003 -0.00001 1.93009 A25 1.94703 0.00000 0.00004 -0.00000 0.00003 1.94706 A26 1.84768 0.00000 -0.00008 0.00004 -0.00004 1.84764 A27 2.09230 -0.00000 -0.00005 0.00001 -0.00004 2.09226 A28 2.12104 0.00001 0.00001 -0.00000 0.00001 2.12106 A29 2.06825 -0.00000 0.00004 -0.00002 0.00002 2.06828 A30 2.08224 -0.00000 -0.00002 0.00000 -0.00002 2.08222 A31 2.13241 -0.00000 0.00000 -0.00001 -0.00001 2.13240 A32 2.06639 0.00000 0.00001 0.00001 0.00002 2.06641 A33 2.06789 0.00000 0.00001 0.00000 0.00001 2.06790 A34 2.09039 -0.00000 -0.00001 -0.00000 -0.00001 2.09038 A35 2.12306 -0.00000 0.00000 0.00000 0.00001 2.12307 A36 2.05174 0.00000 -0.00001 0.00001 0.00000 2.05175 A37 2.07633 -0.00000 0.00001 -0.00001 0.00001 2.07634 A38 2.15277 -0.00000 -0.00001 -0.00000 -0.00001 2.15276 A39 2.12656 -0.00001 0.00003 -0.00003 -0.00000 2.12655 A40 2.06606 -0.00000 0.00003 -0.00002 0.00001 2.06607 A41 2.10679 -0.00001 0.00001 -0.00002 -0.00001 2.10678 A42 2.10943 0.00001 -0.00005 0.00004 -0.00001 2.10942 A43 2.23255 -0.00001 0.00001 -0.00003 -0.00002 2.23253 A44 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 A45 2.00766 0.00001 -0.00001 0.00003 0.00002 2.00768 A46 1.96478 0.00000 -0.00000 0.00000 0.00000 1.96478 A47 2.19022 -0.00000 0.00001 -0.00001 -0.00000 2.19021 A48 2.12704 0.00000 -0.00001 0.00001 -0.00000 2.12704 A49 1.94619 0.00000 -0.00001 0.00001 -0.00001 1.94619 A50 2.10031 0.00000 -0.00002 0.00001 -0.00001 2.10030 A51 2.23664 -0.00000 0.00003 -0.00001 0.00002 2.23665 A52 1.99992 0.00000 0.00000 0.00001 0.00001 1.99993 A53 2.09316 0.00000 -0.00002 0.00001 -0.00002 2.09315 A54 2.19005 -0.00000 0.00002 -0.00001 0.00001 2.19005 A55 2.12438 0.00000 0.00002 0.00000 0.00002 2.12440 A56 2.08108 -0.00000 -0.00000 -0.00000 -0.00001 2.08107 A57 2.07773 -0.00000 -0.00001 0.00000 -0.00001 2.07772 A58 2.10680 0.00000 0.00001 -0.00000 0.00001 2.10681 A59 2.10617 0.00000 0.00000 0.00000 0.00001 2.10618 A60 2.07019 -0.00000 -0.00001 -0.00000 -0.00002 2.07017 A61 2.09064 -0.00000 0.00000 0.00000 0.00001 2.09064 A62 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A63 2.09180 0.00000 -0.00001 0.00000 -0.00000 2.09179 A64 2.09371 0.00000 -0.00001 -0.00000 -0.00001 2.09369 A65 2.09324 -0.00000 0.00001 -0.00000 0.00000 2.09325 A66 2.09624 0.00000 0.00001 0.00000 0.00001 2.09625 A67 2.09078 0.00000 0.00001 0.00000 0.00001 2.09079 A68 2.09153 0.00000 -0.00001 0.00000 -0.00001 2.09152 A69 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10088 A70 2.10671 0.00000 0.00000 0.00000 0.00000 2.10671 A71 2.07598 -0.00000 -0.00000 -0.00000 -0.00001 2.07597 A72 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A73 3.14053 -0.00000 0.00002 -0.00002 0.00000 3.14053 A74 3.14147 -0.00001 -0.00003 -0.00002 -0.00005 3.14143 D1 -0.00507 -0.00000 0.00007 -0.00014 -0.00008 -0.00515 D2 3.08550 -0.00000 0.00002 -0.00012 -0.00010 3.08540 D3 -0.00158 0.00000 -0.00004 0.00014 0.00010 -0.00148 D4 3.13031 0.00000 0.00011 0.00004 0.00015 3.13046 D5 -2.89463 -0.00000 -0.00021 -0.00015 -0.00037 -2.89500 D6 -0.80039 -0.00000 -0.00025 -0.00013 -0.00038 -0.80077 D7 1.26877 -0.00000 -0.00032 -0.00010 -0.00042 1.26835 D8 0.00283 -0.00000 -0.00002 0.00004 0.00002 0.00285 D9 3.13730 0.00000 -0.00002 0.00003 0.00001 3.13731 D10 -0.00508 0.00000 0.00004 -0.00007 -0.00003 -0.00512 D11 3.13616 0.00000 -0.00001 -0.00000 -0.00001 3.13614 D12 -0.00374 -0.00000 0.00003 -0.00005 -0.00002 -0.00376 D13 -3.11160 -0.00000 0.00003 -0.00006 -0.00002 -3.11162 D14 0.00054 0.00000 -0.00001 0.00000 -0.00000 0.00054 D15 -3.13406 -0.00000 -0.00001 0.00002 0.00001 -3.13405 D16 0.00587 0.00000 -0.00005 0.00008 0.00004 0.00591 D17 -3.13538 0.00000 -0.00000 0.00002 0.00001 -3.13537 D18 3.11001 0.00000 -0.00005 0.00009 0.00004 3.11005 D19 -0.03125 0.00000 -0.00001 0.00002 0.00002 -0.03123 D20 1.78699 0.00000 -0.00008 0.00006 -0.00002 1.78697 D21 -0.32842 0.00000 -0.00007 0.00004 -0.00003 -0.32846 D22 -2.40509 -0.00000 -0.00008 0.00002 -0.00007 -2.40516 D23 -1.31352 0.00000 -0.00008 0.00005 -0.00003 -1.31355 D24 2.85425 0.00000 -0.00007 0.00003 -0.00004 2.85421 D25 0.77758 -0.00000 -0.00008 0.00001 -0.00007 0.77751 D26 0.01056 0.00000 -0.00008 0.00011 0.00003 0.01059 D27 -3.08212 0.00000 -0.00003 0.00008 0.00006 -3.08206 D28 -0.01205 -0.00000 0.00005 -0.00000 0.00004 -0.01200 D29 3.14083 -0.00000 -0.00001 -0.00003 -0.00004 3.14079 D30 1.13676 0.00000 0.00006 -0.00017 -0.00011 1.13665 D31 -0.96898 0.00000 0.00009 -0.00018 -0.00009 -0.96908 D32 -3.02043 -0.00000 0.00019 -0.00024 -0.00006 -3.02048 D33 -3.05543 0.00000 0.00006 -0.00014 -0.00008 -3.05552 D34 1.12201 0.00000 0.00009 -0.00016 -0.00007 1.12194 D35 -0.92944 -0.00000 0.00019 -0.00022 -0.00003 -0.92947 D36 -0.97041 0.00000 0.00007 -0.00015 -0.00008 -0.97049 D37 -3.07616 0.00000 0.00010 -0.00016 -0.00006 -3.07622 D38 1.15558 -0.00000 0.00020 -0.00022 -0.00002 1.15556 D39 -0.05334 -0.00000 0.00006 -0.00003 0.00002 -0.05332 D40 -3.13354 0.00000 0.00007 0.00002 0.00008 -3.13346 D41 1.98523 -0.00000 0.00005 -0.00005 0.00000 1.98523 D42 -1.09497 -0.00000 0.00006 0.00000 0.00007 -1.09491 D43 -2.18643 0.00000 0.00003 -0.00001 0.00001 -2.18641 D44 1.01656 0.00000 0.00004 0.00004 0.00008 1.01663 D45 0.10702 0.00000 -0.00009 0.00011 0.00002 0.10703 D46 -3.02182 -0.00000 -0.00002 0.00007 0.00005 -3.02177 D47 -1.94834 0.00001 -0.00020 0.00018 -0.00002 -1.94835 D48 1.20601 0.00000 -0.00013 0.00014 0.00002 1.20603 D49 2.23432 0.00000 -0.00013 0.00013 0.00000 2.23432 D50 -0.89452 0.00000 -0.00005 0.00009 0.00003 -0.89448 D51 -3.10597 0.00000 0.00005 0.00003 0.00008 -3.10589 D52 -0.03596 0.00000 -0.00003 0.00002 -0.00001 -0.03597 D53 -0.02393 0.00000 0.00004 -0.00002 0.00002 -0.02391 D54 3.04608 -0.00000 -0.00004 -0.00003 -0.00007 3.04601 D55 0.06254 -0.00000 -0.00004 -0.00004 -0.00008 0.06246 D56 -3.12442 -0.00000 -0.00008 -0.00009 -0.00017 -3.12459 D57 -3.01848 0.00000 -0.00003 0.00001 -0.00002 -3.01850 D58 0.07775 -0.00000 -0.00006 -0.00004 -0.00011 0.07764 D59 -3.13996 0.00000 -0.00000 0.00004 0.00004 -3.13992 D60 -0.06354 0.00000 0.00000 0.00005 0.00005 -0.06349 D61 0.07050 0.00000 0.00007 0.00006 0.00013 0.07063 D62 -3.13627 0.00000 0.00008 0.00006 0.00014 -3.13612 D63 -3.11141 -0.00000 -0.00002 -0.00001 -0.00003 -3.11144 D64 0.10120 -0.00000 0.00000 -0.00007 -0.00007 0.10113 D65 0.09618 -0.00000 -0.00002 -0.00002 -0.00004 0.09614 D66 -2.97440 -0.00000 -0.00001 -0.00008 -0.00009 -2.97449 D67 -0.04173 -0.00000 -0.00000 -0.00004 -0.00004 -0.04177 D68 3.02549 0.00000 -0.00002 0.00002 0.00000 3.02549 D69 3.05040 0.00000 0.00001 0.00002 0.00003 3.05043 D70 -0.04476 0.00000 0.00005 0.00007 0.00012 -0.04465 D71 0.07901 -0.00000 0.00022 -0.00008 0.00014 0.07915 D72 -3.11807 -0.00000 0.00017 -0.00005 0.00012 -3.11795 D73 -3.07513 0.00000 0.00015 -0.00004 0.00011 -3.07502 D74 0.01099 0.00000 0.00010 -0.00002 0.00008 0.01107 D75 0.00806 -0.00000 0.00000 -0.00011 -0.00010 0.00796 D76 3.13764 -0.00000 0.00007 -0.00008 -0.00001 3.13763 D77 -3.12288 -0.00000 -0.00016 -0.00000 -0.00016 -3.12304 D78 0.00670 0.00000 -0.00010 0.00003 -0.00007 0.00663 D79 -3.06082 -0.00000 -0.00118 -0.00004 -0.00123 -3.06204 D80 0.08015 -0.00000 -0.00116 -0.00004 -0.00120 0.07895 D81 0.09338 -0.00000 -0.00125 -0.00008 -0.00133 0.09205 D82 -3.04884 -0.00000 -0.00122 -0.00008 -0.00130 -3.05014 D83 -3.13869 -0.00000 -0.00002 0.00000 -0.00002 -3.13871 D84 0.01026 -0.00000 -0.00012 -0.00000 -0.00012 0.01014 D85 0.00352 -0.00000 -0.00005 -0.00000 -0.00005 0.00348 D86 -3.13071 -0.00000 -0.00014 -0.00000 -0.00015 -3.13086 D87 3.13900 0.00000 0.00002 0.00000 0.00002 3.13902 D88 -0.00162 0.00000 0.00001 0.00000 0.00001 -0.00161 D89 -0.00320 0.00000 0.00004 0.00000 0.00004 -0.00316 D90 3.13936 0.00000 0.00004 0.00000 0.00004 3.13940 D91 -0.00132 -0.00000 0.00002 -0.00000 0.00002 -0.00130 D92 -3.14033 -0.00000 -0.00002 -0.00000 -0.00002 -3.14035 D93 3.13307 0.00000 0.00011 0.00000 0.00011 3.13318 D94 -0.00595 0.00000 0.00008 0.00000 0.00008 -0.00587 D95 -0.00125 0.00000 0.00001 0.00000 0.00002 -0.00123 D96 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13778 0.00000 0.00005 0.00000 0.00005 3.13783 D98 -0.00259 0.00000 0.00003 0.00000 0.00003 -0.00256 D99 0.00156 -0.00000 -0.00002 0.00000 -0.00002 0.00155 D100 -3.14081 -0.00000 -0.00001 -0.00000 -0.00001 -3.14082 D101 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D102 -0.00044 -0.00000 0.00001 0.00000 0.00001 -0.00043 D103 0.00068 -0.00000 -0.00001 -0.00000 -0.00001 0.00067 D104 3.14129 0.00000 -0.00001 -0.00000 -0.00001 3.14128 D105 -3.14012 -0.00000 -0.00002 -0.00000 -0.00002 -3.14015 D106 0.00048 -0.00000 -0.00001 -0.00000 -0.00002 0.00047 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004026 0.000006 NO RMS Displacement 0.000663 0.000004 NO Predicted change in Energy=-1.183016D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184028 5.343530 7.723173 2 9 0 -0.334701 7.423666 1.452989 3 9 0 2.957374 10.171335 4.811972 4 8 0 2.720565 5.928003 5.038240 5 1 0 1.770831 5.750583 5.006835 6 7 0 5.166576 6.083460 1.616717 7 7 0 4.920849 8.145717 2.518428 8 7 0 4.750540 7.190381 3.460045 9 7 0 1.883557 7.714756 8.752411 10 7 0 -0.100958 9.169012 15.948479 11 6 0 5.167416 7.430895 1.435755 12 6 0 4.896381 5.970923 2.902871 13 6 0 4.418812 7.541107 4.817396 14 6 0 2.920062 7.320429 5.137458 15 6 0 2.017254 8.106959 4.122347 16 6 0 1.203576 7.406592 3.225928 17 6 0 0.442559 8.112961 2.305041 18 6 0 0.410225 9.511204 2.298455 19 6 0 1.250866 10.171192 3.164184 20 6 0 2.056224 9.499791 4.038115 21 6 0 2.569027 7.838022 6.474625 22 6 0 2.205239 7.114687 7.599087 23 6 0 1.743728 5.491748 9.352502 24 6 0 1.633659 6.832181 9.733785 25 6 0 1.264215 7.311134 11.075612 26 6 0 1.087328 6.428746 12.150230 27 6 0 0.736022 6.902290 13.404480 28 6 0 0.556446 8.278017 13.604164 29 6 0 0.733884 9.169461 12.536746 30 6 0 1.084729 8.685593 11.286778 31 6 0 0.193896 8.770142 14.897091 32 1 0 5.361216 7.900252 0.480850 33 1 0 4.797136 5.055288 3.467492 34 1 0 1.193990 6.324192 3.180101 35 1 0 -0.316671 10.018885 1.666368 36 1 0 2.582409 8.914870 6.605996 37 1 0 1.576500 4.609863 9.955486 38 1 0 1.229186 5.361183 12.018931 39 1 0 0.601731 6.214584 14.232299 40 1 0 0.595109 10.233723 12.693706 41 1 0 1.223973 9.366861 10.454904 42 1 0 4.678067 8.588620 4.957728 43 1 0 5.002142 6.923159 5.505197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070089 0.000000 3 F 5.690418 5.447036 0.000000 4 O 2.799705 4.942234 4.255954 0.000000 5 H 2.777573 4.456713 4.581365 0.966675 0.000000 6 N 6.836073 5.664539 5.639233 4.208795 4.809865 7 N 6.513970 5.410852 3.635754 4.013596 4.674554 8 N 5.307739 5.471962 3.732189 2.864453 3.652977 9 N 2.602369 7.634590 4.766018 4.205727 4.230841 10 N 9.354739 14.602058 11.592232 11.725974 11.615026 11 C 7.265626 5.502149 4.877821 4.606914 5.207000 12 C 5.566488 5.619327 5.004785 3.048904 3.774159 13 C 4.274008 5.824853 3.008975 2.352641 3.202135 14 C 3.337034 4.917260 2.869669 1.410139 1.949926 15 C 4.542059 3.622713 2.370877 2.466041 2.528943 16 C 5.044077 2.347318 3.638014 2.787822 2.497153 17 C 6.329187 1.343597 4.104376 4.175371 3.826855 18 C 7.067068 2.372244 3.638889 5.067882 4.829994 19 C 6.705333 3.604318 2.372209 4.865877 4.817418 20 C 5.556122 4.087749 1.364514 3.768192 3.882838 21 C 2.815952 5.815510 2.891294 2.394648 2.673748 22 C 1.775625 6.657423 4.204381 2.869097 2.961293 23 C 1.694268 8.393716 6.632337 4.444928 4.353453 24 C 2.561552 8.532050 6.093146 4.903779 4.851054 25 C 3.994543 9.755207 7.090891 6.362694 6.286655 26 C 4.688206 10.837111 8.447134 7.314274 7.207993 27 C 6.066606 12.010679 9.457920 8.653417 8.539186 28 C 6.770989 12.213726 9.308692 9.142266 9.043047 29 C 6.317527 11.271173 8.100605 8.407232 8.334479 30 C 5.007706 10.015520 6.901981 7.023140 6.965824 31 C 8.195571 13.521696 10.550345 10.566870 10.460479 32 H 8.311594 5.797902 5.449302 5.624287 6.164129 33 H 5.002223 6.000265 5.600561 2.746093 3.465766 34 H 4.751986 2.555123 4.535751 2.437227 1.999683 35 H 8.049678 2.604039 4.542844 6.109799 5.808166 36 H 3.763145 6.106284 2.222122 3.376140 3.637126 37 H 2.427052 9.157654 7.700164 5.217824 5.082140 38 H 4.400633 10.878359 8.835410 7.160695 7.043756 39 H 6.755081 12.870491 10.485585 9.439402 9.310815 40 H 7.151563 11.623884 8.228361 9.036756 8.976015 41 H 4.956940 9.340232 5.957729 6.588306 6.561857 42 H 4.939486 6.226408 2.342438 3.304115 4.063113 43 H 3.918725 6.719582 3.900293 2.532583 3.473424 6 7 8 9 10 6 N 0.000000 7 N 2.264148 0.000000 8 N 2.190028 1.352152 0.000000 9 N 8.022311 6.947907 6.041829 0.000000 10 N 15.577772 14.374699 13.543005 7.605035 0.000000 11 C 1.359533 1.320585 2.080717 8.024821 15.536923 12 C 1.319039 2.208647 1.348625 6.806994 14.331401 13 C 3.595585 2.429578 1.440643 4.684230 12.123506 14 C 4.355747 3.397582 2.486217 3.781233 11.376379 15 C 4.504549 3.317367 2.957974 4.648569 12.061185 16 C 4.477232 3.855513 3.561251 5.576679 12.910121 17 C 5.187389 4.483491 4.554546 6.618430 13.695037 18 C 5.902294 4.717910 5.057059 6.859409 13.663878 19 C 5.868304 4.241265 4.606570 6.136991 12.894573 20 C 5.216204 3.514121 3.595397 5.043883 12.108659 21 C 5.781438 4.612726 3.777053 2.381884 9.932485 22 C 6.754384 5.852406 4.859625 1.339298 8.902311 23 C 8.479881 7.990132 6.829884 2.306822 7.773806 24 C 8.884193 8.036938 7.014490 1.343311 6.862368 25 C 10.305645 9.343068 8.376509 2.437983 5.390755 26 C 11.301079 10.507877 9.461422 3.719271 4.831954 27 C 12.619495 11.728811 10.728053 4.859905 3.508632 28 C 13.029515 11.914657 11.030708 5.061422 2.592657 29 C 12.182742 10.906211 10.121106 4.214156 3.512390 30 C 10.814003 9.585992 8.771064 2.829075 4.834357 31 C 14.433092 13.265191 12.412278 6.459557 1.162520 32 H 2.151467 2.099024 3.122891 8.974812 16.452740 33 H 2.149185 3.235240 2.135614 6.594852 14.024589 34 H 4.275928 4.200624 3.671198 5.784446 13.145394 35 H 6.749521 5.627290 6.074071 7.769300 14.309001 36 H 6.291877 4.771595 4.191857 2.556514 9.723530 37 H 9.197566 8.888012 7.676220 3.343955 7.714640 38 H 11.145887 10.566057 9.434004 4.078929 5.631181 39 H 13.416703 12.633243 11.584742 5.824325 3.488222 40 H 12.681589 11.252026 10.573080 4.851711 3.494520 41 H 10.219510 8.840008 8.130300 2.462313 5.654552 42 H 4.204382 2.491043 2.050215 4.792968 11.998856 43 H 3.981509 3.228320 2.077825 4.571279 11.838396 11 12 13 14 15 11 C 0.000000 12 C 2.087441 0.000000 13 C 3.465263 2.521697 0.000000 14 C 4.331905 3.274199 1.548351 0.000000 15 C 4.195040 3.786706 2.563350 1.569759 0.000000 16 C 4.349407 3.975213 3.590070 2.570543 1.398625 17 C 4.852334 4.978178 4.738094 3.845609 2.404641 18 C 5.263346 5.746695 5.127877 4.377067 2.807317 19 C 5.082919 5.567794 4.436930 3.847971 2.401351 20 C 4.553254 4.669923 3.166314 2.589284 1.395921 21 C 5.683976 4.654037 2.501254 1.476193 2.431048 22 C 6.845520 5.532168 3.580439 2.571560 3.620451 23 C 8.840634 7.194898 5.650056 4.742830 5.853945 24 C 9.038982 7.618957 5.694782 4.797858 5.767187 25 C 10.400777 9.043367 7.012107 6.164706 7.039056 26 C 11.508752 10.011599 8.130595 7.302943 8.253973 27 C 12.773686 11.334011 9.365310 8.560872 9.447263 28 C 13.040277 11.776051 9.626432 8.842441 9.595211 29 C 12.079355 10.971261 8.707387 7.933963 8.577766 30 C 10.737097 9.601459 7.367419 6.560965 7.247999 31 C 14.413085 13.183713 10.998213 10.236410 10.948039 32 H 1.081526 3.131225 4.452274 5.289558 4.948264 33 H 3.147788 1.080293 2.853886 3.382758 4.179626 34 H 4.478353 3.729524 3.815900 2.793396 2.178038 35 H 6.068451 6.714972 6.204286 5.459540 3.890308 36 H 5.967900 5.266348 2.908383 2.193823 2.672197 37 H 9.666370 7.912867 6.562842 5.689088 6.815384 38 H 11.480286 9.844930 8.172386 7.352032 8.397403 39 H 13.640983 12.118553 10.245495 9.450592 10.382482 40 H 12.470096 11.512291 9.160084 8.425531 8.945044 41 H 10.032135 9.058265 6.732152 5.944732 6.505223 42 H 3.739530 3.335032 1.088205 2.175131 2.830157 43 H 4.104323 2.773092 1.093254 2.151305 3.496172 16 17 18 19 20 16 C 0.000000 17 C 1.387853 0.000000 18 C 2.432901 1.398633 0.000000 19 C 2.765694 2.372299 1.375409 0.000000 20 C 2.401695 2.744222 2.394966 1.364967 0.000000 21 C 3.550299 4.688591 4.990027 4.259138 2.993498 22 C 4.495893 5.668378 6.087863 5.470048 4.288526 23 C 6.441529 7.630891 8.227627 7.774021 6.663691 24 C 6.547299 7.631864 7.997381 7.379376 6.303600 25 C 7.850499 8.845392 9.088900 8.412539 7.412413 26 C 8.978466 10.008998 10.344926 9.735588 8.727914 27 C 10.201757 11.169126 11.412991 10.761712 9.809115 28 C 10.434842 11.300901 11.373706 10.632945 9.759680 29 C 9.487868 10.290231 10.249105 9.440109 8.607232 30 C 8.162553 9.022853 9.051328 8.259004 7.358658 31 C 11.793844 12.611638 12.622266 11.863441 11.041649 32 H 5.006509 5.250344 5.514633 5.408552 5.112302 33 H 4.301239 5.446374 6.361354 6.232215 5.252791 34 H 1.083412 2.128397 3.398328 3.847454 3.400598 35 H 3.401097 2.148693 1.088876 2.173435 3.394889 36 H 3.949803 4.870342 4.860958 3.898388 2.685707 37 H 7.297103 8.490395 9.165886 8.783861 7.691347 38 H 9.027804 10.126732 10.600992 10.076865 9.028040 39 H 11.087078 12.078437 12.382287 11.771971 10.808771 40 H 9.899582 10.604021 10.421970 9.552263 8.808676 41 H 7.490070 8.282701 8.198212 7.335003 6.471900 42 H 4.058129 5.020212 5.112472 4.179359 2.924035 43 H 4.456218 5.696176 6.169836 5.486541 4.179689 21 22 23 24 25 21 C 0.000000 22 C 1.385630 0.000000 23 C 3.803721 2.433390 0.000000 24 C 3.536772 2.227880 1.397946 0.000000 25 C 4.811365 3.606986 2.551316 1.471865 0.000000 26 C 6.032742 4.736363 3.022599 2.510068 1.401678 27 C 7.228996 5.992186 4.407224 3.779506 2.422760 28 C 7.421212 6.335045 5.220111 4.269738 2.798101 29 C 6.472232 5.546842 4.968377 3.758865 2.422713 30 C 5.106695 4.162013 3.791616 2.479566 1.402121 31 C 8.800456 7.748993 6.625128 5.699854 4.228236 32 H 6.612529 7.826021 9.878933 10.032561 11.374598 33 H 4.663789 5.294254 6.644331 7.240950 8.686419 34 H 3.877667 4.601625 6.252497 6.588030 7.957267 35 H 6.016873 7.070471 9.155156 8.890562 9.917913 36 H 1.084914 2.090250 4.468159 3.875666 4.928192 37 H 4.850001 3.496008 1.081330 2.234080 2.940930 38 H 6.218459 4.854119 2.718758 2.747603 2.166423 39 H 8.166230 6.883380 5.063504 4.656493 3.406755 40 H 6.950734 6.186764 5.913485 4.627116 3.406971 41 H 4.470921 3.767076 4.062258 2.666919 2.147769 42 H 2.704149 3.906934 6.124949 5.929942 7.121437 43 H 2.774313 3.499103 5.240988 5.407024 6.719535 26 27 28 29 30 26 C 0.000000 27 C 1.385931 0.000000 28 C 2.411548 1.401694 0.000000 29 C 2.790311 2.427556 1.401976 0.000000 30 C 2.416384 2.790417 2.411530 1.385511 0.000000 31 C 3.718280 2.451664 1.430136 2.454031 3.719555 32 H 12.514227 13.762578 13.980339 12.975659 11.647883 33 H 9.541436 10.892557 11.450831 10.755826 9.386283 34 H 8.971372 10.250945 10.624735 9.790509 8.444310 35 H 11.170124 12.190348 12.095615 10.954009 9.812944 36 H 6.257364 7.326596 7.313307 6.217367 4.919891 37 H 2.892149 4.225776 5.273397 5.306867 4.315756 38 H 1.084921 2.130251 3.387250 3.875105 3.407142 39 H 2.148647 1.084555 2.157397 3.409349 3.874954 40 H 3.874983 3.409325 2.157594 1.084688 2.148460 41 H 3.394897 3.874559 3.398384 2.147841 1.084219 42 H 8.324094 9.472647 9.583583 8.563613 7.278623 43 H 7.728303 8.977688 9.337725 8.526815 7.202706 31 32 33 34 35 31 C 0.000000 32 H 15.339032 0.000000 33 H 12.869564 4.163177 0.000000 34 H 12.011275 5.209193 3.830844 0.000000 35 H 13.299325 6.175149 7.350671 4.268987 0.000000 36 H 8.629495 6.802105 5.445328 4.513988 5.832962 37 H 6.605980 10.720050 7.257063 6.999363 10.077256 38 H 4.580025 12.515905 9.270973 8.891206 11.456850 39 H 2.671920 14.649114 11.611480 11.068599 13.161261 40 H 2.675433 13.315957 11.384034 10.302999 11.067054 41 H 4.598930 10.897223 8.954389 7.885524 8.946344 42 H 10.905579 4.580719 3.836589 4.519556 6.150294 43 H 10.711593 5.131054 2.771861 4.501872 7.253268 36 37 38 39 40 36 H 0.000000 37 H 5.546532 0.000000 38 H 6.615117 2.223266 0.000000 39 H 8.329173 4.670807 2.453771 0.000000 40 H 6.538268 6.331570 4.959740 4.303579 0.000000 41 H 4.106547 4.796115 4.300194 4.959108 2.481765 42 H 2.686076 7.101254 8.495394 10.405298 8.900689 43 H 3.321713 6.073832 7.687893 9.799387 9.058500 41 42 43 41 H 0.000000 42 H 6.538758 0.000000 43 H 6.689232 1.782837 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155394 0.0583023 0.0551855 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2639192837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000917 -0.000491 0.000252 Rot= 1.000000 0.000008 -0.000003 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1978 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1715 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367118 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004211 -0.000012085 0.000002426 2 9 0.000001764 0.000001603 0.000004664 3 9 0.000009117 0.000008531 0.000009414 4 8 -0.000022390 -0.000029562 -0.000000787 5 1 0.000017583 0.000002780 0.000001063 6 7 -0.000010220 -0.000005566 0.000005360 7 7 -0.000002784 -0.000000930 -0.000006311 8 7 -0.000009050 -0.000000370 0.000011484 9 7 0.000000153 -0.000004263 -0.000002662 10 7 -0.000001512 0.000000239 0.000004890 11 6 0.000008404 0.000009361 -0.000000649 12 6 0.000008498 -0.000005452 -0.000012920 13 6 0.000007668 -0.000004777 0.000000689 14 6 -0.000002786 0.000044389 -0.000018236 15 6 0.000011109 -0.000019340 0.000010315 16 6 -0.000000585 0.000003693 -0.000002193 17 6 -0.000005902 -0.000008445 -0.000007466 18 6 -0.000005699 0.000002763 -0.000000574 19 6 0.000010351 0.000008265 0.000009337 20 6 -0.000021232 -0.000005438 -0.000019764 21 6 -0.000005280 -0.000004236 0.000014037 22 6 0.000002042 0.000015133 -0.000003740 23 6 -0.000001943 -0.000000947 -0.000000766 24 6 0.000003869 0.000002075 -0.000001946 25 6 0.000000700 -0.000004735 0.000003061 26 6 0.000000635 -0.000004005 -0.000000126 27 6 0.000001078 -0.000005698 0.000003034 28 6 -0.000002324 0.000001543 0.000006822 29 6 0.000001174 0.000003843 -0.000005307 30 6 0.000000787 0.000006966 0.000004132 31 6 0.000006999 -0.000002669 -0.000010223 32 1 -0.000002089 0.000000065 0.000001718 33 1 -0.000000147 0.000004570 -0.000000173 34 1 0.000000825 0.000001641 0.000003980 35 1 0.000000173 -0.000001853 0.000000122 36 1 -0.000002187 -0.000001592 -0.000002656 37 1 0.000001014 0.000002352 -0.000000911 38 1 -0.000000482 0.000003228 0.000001812 39 1 0.000001632 0.000000652 -0.000002268 40 1 0.000001130 -0.000002134 -0.000000561 41 1 -0.000000176 -0.000001383 0.000001935 42 1 -0.000000764 -0.000002422 0.000000143 43 1 -0.000003365 0.000004213 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044389 RMS 0.000008103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027158 RMS 0.000003549 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.55D-08 DEPred=-1.18D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.70D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00257 0.00449 0.00935 0.01181 Eigenvalues --- 0.01372 0.01482 0.01577 0.01689 0.01785 Eigenvalues --- 0.01798 0.01840 0.02013 0.02035 0.02061 Eigenvalues --- 0.02063 0.02115 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02180 0.02199 0.02202 0.02207 Eigenvalues --- 0.02271 0.02288 0.02326 0.02361 0.02471 Eigenvalues --- 0.02492 0.02508 0.03134 0.03446 0.04576 Eigenvalues --- 0.05532 0.06375 0.06833 0.07286 0.07735 Eigenvalues --- 0.08142 0.08309 0.09463 0.12731 0.13543 Eigenvalues --- 0.15675 0.15836 0.15979 0.15986 0.16000 Eigenvalues --- 0.16002 0.16007 0.16009 0.16071 0.16251 Eigenvalues --- 0.16605 0.17570 0.20280 0.22024 0.22378 Eigenvalues --- 0.22898 0.23316 0.23580 0.23774 0.23859 Eigenvalues --- 0.23924 0.24286 0.24705 0.24980 0.25005 Eigenvalues --- 0.25041 0.25142 0.25419 0.25851 0.26764 Eigenvalues --- 0.27267 0.28153 0.31078 0.32954 0.34312 Eigenvalues --- 0.34507 0.34620 0.34962 0.35174 0.35319 Eigenvalues --- 0.35361 0.35440 0.35463 0.35523 0.35648 Eigenvalues --- 0.35817 0.35866 0.36417 0.36688 0.38773 Eigenvalues --- 0.39783 0.41098 0.41630 0.42270 0.42355 Eigenvalues --- 0.43759 0.44318 0.45153 0.45436 0.45842 Eigenvalues --- 0.46383 0.46593 0.46805 0.47659 0.48725 Eigenvalues --- 0.48984 0.50153 0.51641 0.51878 0.52159 Eigenvalues --- 0.53629 0.54210 0.55566 0.56683 0.59858 Eigenvalues --- 0.63270 0.66711 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.96827876D-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: 2.03201 -1.03201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074088 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35544 0.00001 0.00001 0.00002 0.00003 3.35548 R2 3.20170 -0.00000 0.00003 -0.00001 0.00002 3.20173 R3 2.53903 -0.00001 -0.00001 -0.00000 -0.00001 2.53902 R4 2.57856 0.00002 0.00002 0.00002 0.00004 2.57860 R5 1.82675 -0.00002 0.00002 -0.00002 -0.00000 1.82675 R6 2.66478 0.00003 -0.00003 0.00005 0.00002 2.66480 R7 2.56914 0.00001 -0.00001 0.00001 -0.00000 2.56914 R8 2.49262 -0.00001 -0.00002 0.00000 -0.00002 2.49261 R9 2.55520 0.00000 -0.00001 0.00001 0.00000 2.55520 R10 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R11 2.54853 0.00001 0.00002 0.00000 0.00002 2.54855 R12 2.72242 -0.00000 -0.00002 0.00000 -0.00002 2.72241 R13 2.53091 -0.00000 -0.00001 -0.00000 -0.00001 2.53090 R14 2.53849 0.00000 -0.00001 0.00000 -0.00000 2.53849 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04146 -0.00000 0.00000 -0.00001 -0.00000 2.04145 R18 2.92596 -0.00000 -0.00001 0.00000 -0.00001 2.92595 R19 2.05641 -0.00000 -0.00000 -0.00000 -0.00001 2.05640 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.96641 -0.00001 0.00007 -0.00006 0.00001 2.96642 R22 2.78960 0.00001 0.00001 0.00001 0.00003 2.78963 R23 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R24 2.63791 0.00001 -0.00001 0.00001 0.00000 2.63791 R25 2.62266 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R27 2.64303 0.00001 0.00000 0.00001 0.00001 2.64305 R28 2.59915 0.00001 -0.00000 0.00001 0.00000 2.59915 R29 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 R30 2.57941 -0.00001 -0.00000 -0.00001 -0.00001 2.57940 R31 2.61846 -0.00000 0.00000 -0.00001 -0.00000 2.61846 R32 2.05019 -0.00000 -0.00001 -0.00000 -0.00001 2.05018 R33 2.64174 -0.00000 -0.00001 0.00000 -0.00001 2.64173 R34 2.04342 -0.00000 -0.00000 -0.00000 -0.00001 2.04341 R35 2.78142 0.00000 0.00001 0.00000 0.00002 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64962 0.00000 0.00001 0.00000 0.00002 2.64964 R38 2.61903 -0.00000 -0.00001 0.00000 -0.00001 2.61902 R39 2.05020 -0.00000 -0.00000 -0.00001 -0.00001 2.05020 R40 2.64882 0.00000 0.00001 0.00000 0.00001 2.64883 R41 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R42 2.64935 0.00000 -0.00000 0.00000 0.00000 2.64935 R43 2.70257 -0.00001 -0.00001 -0.00001 -0.00002 2.70255 R44 2.61824 -0.00000 -0.00001 -0.00000 -0.00001 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 0.00000 2.04976 R46 2.04888 -0.00000 -0.00000 -0.00000 -0.00001 2.04887 A1 1.55384 -0.00000 -0.00001 0.00000 -0.00001 1.55384 A2 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 A3 1.78695 0.00000 0.00001 0.00000 0.00001 1.78695 A4 1.78442 0.00000 -0.00001 0.00002 0.00001 1.78443 A5 1.91509 -0.00000 0.00001 -0.00002 -0.00001 1.91508 A6 2.10961 -0.00000 -0.00001 -0.00000 -0.00001 2.10960 A7 2.25789 0.00001 0.00000 0.00002 0.00002 2.25791 A8 1.95997 0.00000 0.00000 0.00001 0.00001 1.95999 A9 2.01223 -0.00000 0.00001 -0.00001 -0.00000 2.01222 A10 2.15047 0.00000 0.00001 0.00000 0.00001 2.15048 A11 2.12047 -0.00000 -0.00002 0.00001 -0.00001 2.12046 A12 1.92607 0.00000 -0.00001 0.00001 0.00000 1.92607 A13 2.21524 0.00000 -0.00002 0.00001 -0.00001 2.21523 A14 2.14187 -0.00000 0.00003 -0.00002 0.00001 2.14188 A15 1.96378 -0.00000 -0.00001 0.00000 -0.00001 1.96378 A16 1.87653 -0.00000 0.00003 -0.00001 0.00002 1.87655 A17 1.90953 0.00000 -0.00001 0.00002 0.00001 1.90953 A18 1.91893 0.00000 -0.00000 0.00000 -0.00000 1.91893 A19 1.88165 -0.00000 -0.00002 -0.00000 -0.00002 1.88163 A20 1.91330 -0.00000 0.00002 -0.00001 0.00001 1.91331 A21 1.83706 -0.00000 -0.00001 -0.00001 -0.00002 1.83705 A22 1.94754 -0.00000 -0.00001 -0.00002 -0.00002 1.94752 A23 1.95661 -0.00000 0.00003 -0.00002 0.00001 1.95662 A24 1.93009 0.00000 -0.00001 0.00004 0.00003 1.93012 A25 1.94706 -0.00000 0.00003 -0.00001 0.00003 1.94709 A26 1.84764 0.00000 -0.00004 0.00001 -0.00003 1.84761 A27 2.09226 0.00000 -0.00004 0.00002 -0.00002 2.09224 A28 2.12106 0.00000 0.00001 0.00000 0.00002 2.12107 A29 2.06828 -0.00000 0.00003 -0.00002 0.00001 2.06828 A30 2.08222 0.00000 -0.00002 0.00001 -0.00001 2.08221 A31 2.13240 -0.00001 -0.00001 -0.00001 -0.00002 2.13239 A32 2.06641 0.00000 0.00002 0.00000 0.00002 2.06643 A33 2.06790 -0.00000 0.00001 -0.00001 0.00000 2.06791 A34 2.09038 0.00000 -0.00002 0.00001 -0.00001 2.09037 A35 2.12307 -0.00000 0.00001 -0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00001 0.00001 2.05176 A37 2.07634 -0.00000 0.00001 -0.00001 -0.00000 2.07633 A38 2.15276 0.00000 -0.00001 0.00000 -0.00001 2.15276 A39 2.12655 -0.00001 -0.00000 -0.00002 -0.00002 2.12653 A40 2.06607 -0.00000 0.00001 -0.00001 -0.00000 2.06607 A41 2.10678 -0.00000 -0.00001 -0.00001 -0.00002 2.10677 A42 2.10942 0.00001 -0.00001 0.00003 0.00002 2.10944 A43 2.23253 -0.00000 -0.00002 0.00002 -0.00000 2.23253 A44 2.04291 -0.00000 0.00000 -0.00002 -0.00001 2.04290 A45 2.00768 0.00000 0.00002 -0.00000 0.00002 2.00770 A46 1.96478 -0.00000 0.00000 -0.00001 -0.00001 1.96478 A47 2.19021 0.00000 -0.00000 0.00001 0.00000 2.19022 A48 2.12704 0.00000 -0.00000 -0.00000 -0.00000 2.12704 A49 1.94619 0.00000 -0.00001 0.00001 -0.00000 1.94619 A50 2.10030 -0.00000 -0.00001 0.00000 -0.00001 2.10029 A51 2.23665 -0.00000 0.00002 -0.00001 0.00001 2.23667 A52 1.99993 -0.00000 0.00001 -0.00001 0.00000 1.99993 A53 2.09315 0.00000 -0.00002 0.00001 -0.00001 2.09314 A54 2.19005 -0.00000 0.00001 -0.00000 0.00001 2.19006 A55 2.12440 0.00000 0.00002 -0.00000 0.00002 2.12442 A56 2.08107 -0.00000 -0.00001 -0.00000 -0.00001 2.08106 A57 2.07772 0.00000 -0.00001 0.00000 -0.00001 2.07770 A58 2.10681 -0.00000 0.00001 -0.00000 0.00001 2.10682 A59 2.10618 0.00000 0.00001 0.00001 0.00002 2.10619 A60 2.07017 -0.00000 -0.00002 -0.00001 -0.00002 2.07015 A61 2.09064 -0.00000 0.00001 -0.00000 0.00000 2.09065 A62 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09179 0.00000 -0.00000 0.00001 0.00000 2.09179 A64 2.09369 0.00000 -0.00001 0.00001 -0.00001 2.09368 A65 2.09325 -0.00000 0.00000 -0.00000 0.00000 2.09325 A66 2.09625 -0.00000 0.00001 -0.00000 0.00001 2.09625 A67 2.09079 -0.00000 0.00001 -0.00000 0.00000 2.09079 A68 2.09152 0.00000 -0.00001 0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10087 A70 2.10671 0.00000 0.00000 0.00000 0.00001 2.10672 A71 2.07597 -0.00000 -0.00001 0.00000 -0.00000 2.07597 A72 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A73 3.14053 -0.00000 0.00000 -0.00001 -0.00001 3.14052 A74 3.14143 -0.00000 -0.00005 0.00000 -0.00004 3.14138 D1 -0.00515 0.00000 -0.00008 0.00019 0.00011 -0.00504 D2 3.08540 0.00000 -0.00010 0.00012 0.00002 3.08542 D3 -0.00148 -0.00000 0.00010 -0.00020 -0.00010 -0.00157 D4 3.13046 -0.00000 0.00016 -0.00005 0.00011 3.13057 D5 -2.89500 -0.00000 -0.00038 0.00019 -0.00019 -2.89519 D6 -0.80077 -0.00000 -0.00039 0.00022 -0.00018 -0.80094 D7 1.26835 0.00000 -0.00043 0.00021 -0.00022 1.26813 D8 0.00285 -0.00000 0.00002 -0.00009 -0.00007 0.00279 D9 3.13731 -0.00000 0.00001 -0.00001 -0.00001 3.13730 D10 -0.00512 0.00000 -0.00004 0.00010 0.00007 -0.00505 D11 3.13614 0.00000 -0.00001 0.00002 0.00001 3.13616 D12 -0.00376 -0.00000 -0.00002 0.00003 0.00001 -0.00375 D13 -3.11162 -0.00000 -0.00003 -0.00001 -0.00003 -3.11166 D14 0.00054 0.00000 -0.00000 0.00004 0.00004 0.00058 D15 -3.13405 -0.00000 0.00001 -0.00003 -0.00002 -3.13407 D16 0.00591 -0.00000 0.00004 -0.00009 -0.00005 0.00586 D17 -3.13537 0.00000 0.00002 -0.00001 0.00000 -3.13537 D18 3.11005 -0.00000 0.00004 -0.00005 -0.00000 3.11004 D19 -0.03123 0.00000 0.00002 0.00003 0.00005 -0.03118 D20 1.78697 0.00000 -0.00002 0.00003 0.00000 1.78697 D21 -0.32846 0.00000 -0.00003 0.00003 -0.00000 -0.32846 D22 -2.40516 0.00000 -0.00007 0.00004 -0.00002 -2.40518 D23 -1.31355 -0.00000 -0.00003 -0.00002 -0.00005 -1.31359 D24 2.85421 -0.00000 -0.00004 -0.00001 -0.00005 2.85416 D25 0.77751 -0.00000 -0.00007 -0.00000 -0.00007 0.77744 D26 0.01059 -0.00000 0.00003 -0.00013 -0.00009 0.01050 D27 -3.08206 0.00000 0.00006 -0.00006 -0.00001 -3.08207 D28 -0.01200 -0.00000 0.00004 -0.00003 0.00002 -0.01199 D29 3.14079 -0.00000 -0.00005 0.00002 -0.00002 3.14076 D30 1.13665 0.00000 -0.00011 0.00015 0.00003 1.13669 D31 -0.96908 0.00000 -0.00010 0.00015 0.00005 -0.96902 D32 -3.02048 -0.00000 -0.00006 0.00011 0.00005 -3.02043 D33 -3.05552 0.00000 -0.00008 0.00013 0.00005 -3.05547 D34 1.12194 0.00000 -0.00007 0.00014 0.00007 1.12201 D35 -0.92947 -0.00000 -0.00003 0.00010 0.00007 -0.92940 D36 -0.97049 0.00000 -0.00008 0.00012 0.00004 -0.97045 D37 -3.07622 0.00000 -0.00006 0.00012 0.00006 -3.07616 D38 1.15556 -0.00000 -0.00002 0.00008 0.00006 1.15562 D39 -0.05332 0.00000 0.00002 0.00005 0.00007 -0.05325 D40 -3.13346 0.00000 0.00009 -0.00002 0.00007 -3.13339 D41 1.98523 0.00000 0.00001 0.00005 0.00006 1.98529 D42 -1.09491 0.00000 0.00007 -0.00001 0.00006 -1.09485 D43 -2.18641 0.00000 0.00002 0.00007 0.00009 -2.18633 D44 1.01663 0.00000 0.00008 0.00001 0.00009 1.01672 D45 0.10703 0.00000 0.00002 0.00015 0.00017 0.10720 D46 -3.02177 0.00000 0.00005 0.00010 0.00015 -3.02162 D47 -1.94835 0.00001 -0.00002 0.00018 0.00016 -1.94819 D48 1.20603 0.00000 0.00002 0.00013 0.00015 1.20618 D49 2.23432 0.00000 0.00000 0.00013 0.00013 2.23445 D50 -0.89448 0.00000 0.00004 0.00008 0.00011 -0.89437 D51 -3.10589 -0.00000 0.00008 -0.00004 0.00004 -3.10585 D52 -0.03597 0.00000 -0.00001 0.00000 -0.00001 -0.03599 D53 -0.02391 0.00000 0.00002 0.00002 0.00004 -0.02386 D54 3.04601 0.00000 -0.00007 0.00006 -0.00001 3.04600 D55 0.06246 -0.00000 -0.00009 -0.00002 -0.00011 0.06235 D56 -3.12459 0.00000 -0.00017 0.00008 -0.00009 -3.12467 D57 -3.01850 -0.00000 -0.00002 -0.00008 -0.00011 -3.01860 D58 0.07764 -0.00000 -0.00011 0.00002 -0.00009 0.07755 D59 -3.13992 0.00000 0.00004 0.00000 0.00005 -3.13988 D60 -0.06349 0.00000 0.00006 -0.00004 0.00002 -0.06347 D61 0.07063 -0.00000 0.00013 -0.00004 0.00010 0.07073 D62 -3.13612 -0.00000 0.00015 -0.00008 0.00007 -3.13605 D63 -3.11144 -0.00000 -0.00003 -0.00003 -0.00006 -3.11150 D64 0.10113 -0.00000 -0.00007 0.00000 -0.00007 0.10106 D65 0.09614 -0.00000 -0.00004 0.00001 -0.00003 0.09611 D66 -2.97449 -0.00000 -0.00009 0.00005 -0.00004 -2.97453 D67 -0.04177 -0.00000 -0.00004 0.00003 -0.00002 -0.04178 D68 3.02549 0.00000 0.00000 -0.00001 -0.00000 3.02549 D69 3.05043 0.00000 0.00003 0.00006 0.00009 3.05053 D70 -0.04465 0.00000 0.00012 -0.00005 0.00008 -0.04457 D71 0.07915 0.00000 0.00015 0.00002 0.00016 0.07931 D72 -3.11795 -0.00000 0.00012 -0.00006 0.00007 -3.11789 D73 -3.07502 0.00000 0.00011 0.00007 0.00018 -3.07483 D74 0.01107 -0.00000 0.00009 -0.00000 0.00008 0.01115 D75 0.00796 0.00000 -0.00011 0.00017 0.00007 0.00802 D76 3.13763 0.00000 -0.00001 0.00012 0.00011 3.13774 D77 -3.12304 0.00000 -0.00017 0.00002 -0.00015 -3.12320 D78 0.00663 -0.00000 -0.00007 -0.00004 -0.00011 0.00652 D79 -3.06204 -0.00000 -0.00127 -0.00012 -0.00139 -3.06343 D80 0.07895 -0.00000 -0.00124 -0.00012 -0.00136 0.07759 D81 0.09205 -0.00000 -0.00137 -0.00006 -0.00143 0.09062 D82 -3.05014 -0.00000 -0.00134 -0.00006 -0.00140 -3.05154 D83 -3.13871 -0.00000 -0.00002 -0.00000 -0.00002 -3.13874 D84 0.01014 -0.00000 -0.00012 -0.00001 -0.00013 0.01000 D85 0.00348 -0.00000 -0.00005 -0.00000 -0.00005 0.00342 D86 -3.13086 -0.00000 -0.00015 -0.00001 -0.00016 -3.13102 D87 3.13902 0.00000 0.00002 0.00000 0.00002 3.13904 D88 -0.00161 0.00000 0.00001 0.00000 0.00002 -0.00159 D89 -0.00316 0.00000 0.00005 0.00000 0.00005 -0.00311 D90 3.13940 0.00000 0.00004 0.00000 0.00004 3.13945 D91 -0.00130 -0.00000 0.00002 0.00000 0.00002 -0.00128 D92 -3.14035 -0.00000 -0.00002 -0.00000 -0.00002 -3.14037 D93 3.13318 0.00000 0.00012 0.00001 0.00013 3.13331 D94 -0.00587 0.00000 0.00008 0.00001 0.00009 -0.00578 D95 -0.00123 0.00000 0.00002 -0.00000 0.00002 -0.00122 D96 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13783 0.00000 0.00005 0.00001 0.00006 3.13788 D98 -0.00256 0.00000 0.00003 0.00000 0.00004 -0.00252 D99 0.00155 -0.00000 -0.00002 -0.00000 -0.00002 0.00153 D100 -3.14082 0.00000 -0.00001 0.00000 -0.00001 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00043 -0.00000 0.00001 0.00000 0.00001 -0.00042 D103 0.00067 0.00000 -0.00001 0.00000 -0.00001 0.00066 D104 3.14128 -0.00000 -0.00001 -0.00000 -0.00001 3.14127 D105 -3.14015 -0.00000 -0.00002 -0.00000 -0.00002 -3.14017 D106 0.00047 -0.00000 -0.00002 -0.00000 -0.00002 0.00044 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004492 0.000006 NO RMS Displacement 0.000741 0.000004 NO Predicted change in Energy=-9.841431D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184844 5.343496 7.723384 2 9 0 -0.334901 7.423174 1.453155 3 9 0 2.957019 10.171381 4.811874 4 8 0 2.720712 5.927994 5.038228 5 1 0 1.770996 5.750454 5.006999 6 7 0 5.166652 6.083807 1.616642 7 7 0 4.920730 8.146000 2.518435 8 7 0 4.750517 7.190614 3.460020 9 7 0 1.883496 7.714714 8.752395 10 7 0 -0.101175 9.169096 15.948383 11 6 0 5.167388 7.431248 1.435738 12 6 0 4.896512 5.971189 2.902792 13 6 0 4.418780 7.541273 4.817377 14 6 0 2.920056 7.320452 5.137445 15 6 0 2.017127 8.106854 4.122334 16 6 0 1.203471 7.406342 3.226011 17 6 0 0.442380 8.112582 2.305084 18 6 0 0.409972 9.510830 2.298358 19 6 0 1.250582 10.170965 3.164010 20 6 0 2.055962 9.499684 4.038006 21 6 0 2.568927 7.838035 6.474607 22 6 0 2.205366 7.114665 7.599120 23 6 0 1.744367 5.491716 9.352677 24 6 0 1.633865 6.832145 9.733840 25 6 0 1.264295 7.311111 11.075638 26 6 0 1.086068 6.428635 12.149964 27 6 0 0.734702 6.902210 13.404178 28 6 0 0.556386 8.278067 13.604133 29 6 0 0.735127 9.169595 12.537001 30 6 0 1.086025 8.685697 11.287068 31 6 0 0.193773 8.770219 14.897023 32 1 0 5.361123 7.900670 0.480853 33 1 0 4.797368 5.055516 3.467364 34 1 0 1.194008 6.323938 3.180268 35 1 0 -0.316950 10.018406 1.666218 36 1 0 2.582055 8.914891 6.605906 37 1 0 1.577539 4.609827 9.955760 38 1 0 1.226811 5.360954 12.018456 39 1 0 0.599354 6.214424 14.231759 40 1 0 0.597321 10.233954 12.694162 41 1 0 1.226261 9.367031 10.455419 42 1 0 4.677941 8.588799 4.957754 43 1 0 5.002148 6.923345 5.505160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070357 0.000000 3 F 5.690485 5.447052 0.000000 4 O 2.799797 4.942174 4.255985 0.000000 5 H 2.777704 4.456747 4.581410 0.966673 0.000000 6 N 6.836048 5.664603 5.639171 4.208818 4.810003 7 N 6.513878 5.411003 3.635683 4.013600 4.674657 8 N 5.307617 5.472026 3.732174 2.864447 3.653047 9 N 2.602374 7.634473 4.766064 4.205751 4.230717 10 N 9.354769 14.601867 11.592194 11.726009 11.614906 11 C 7.265589 5.502323 4.877741 4.606943 5.207154 12 C 5.566440 5.619377 5.004782 3.048944 3.774290 13 C 4.273824 5.824897 3.009027 2.352632 3.202148 14 C 3.337061 4.917244 2.869696 1.410149 1.949936 15 C 4.542229 3.622702 2.370893 2.466034 2.528998 16 C 5.044283 2.347316 3.638040 2.787770 2.497192 17 C 6.329455 1.343589 4.104395 4.175320 3.826906 18 C 7.067372 2.372238 3.638892 5.067851 4.830067 19 C 6.705609 3.604322 2.372211 4.865878 4.817505 20 C 5.556306 4.087735 1.364534 3.768197 3.882896 21 C 2.815971 5.815437 2.891332 2.394678 2.673680 22 C 1.775642 6.657403 4.204430 2.869136 2.961223 23 C 1.694280 8.393827 6.632396 4.445005 4.353456 24 C 2.561559 8.532004 6.093191 4.903825 4.850968 25 C 3.994562 9.755110 7.090923 6.362742 6.286556 26 C 4.688224 10.836512 8.447258 7.314336 7.207705 27 C 6.066624 12.010096 9.458005 8.653466 8.538915 28 C 6.771026 12.213579 9.308678 9.142313 9.042943 29 C 6.317565 11.271495 8.100492 8.407267 8.334536 30 C 5.007750 10.015930 6.901885 7.023186 6.965925 31 C 8.195602 13.521524 10.550308 10.566907 10.460363 32 H 8.311567 5.798109 5.449183 5.624312 6.164287 33 H 5.002192 6.000252 5.600595 2.746148 3.465882 34 H 4.752150 2.555152 4.535765 2.437132 1.999686 35 H 8.050032 2.604025 4.542843 6.109771 5.808248 36 H 3.763164 6.106120 2.222142 3.376151 3.637030 37 H 2.427054 9.157873 7.700221 5.217905 5.082194 38 H 4.400656 10.877375 8.835646 7.160787 7.043322 39 H 6.755089 12.869600 10.485719 9.439450 9.310435 40 H 7.151604 11.624532 8.228156 9.036781 8.976178 41 H 4.956988 9.341122 5.957524 6.588347 6.562137 42 H 4.939255 6.226515 2.342524 3.304104 4.063122 43 H 3.918373 6.719574 3.900376 2.532528 3.473354 6 7 8 9 10 6 N 0.000000 7 N 2.264144 0.000000 8 N 2.190030 1.352153 0.000000 9 N 8.022341 6.947881 6.041832 0.000000 10 N 15.577799 14.374622 13.542988 7.605024 0.000000 11 C 1.359532 1.320584 2.080722 8.024822 15.536883 12 C 1.319030 2.208647 1.348634 6.807056 14.331467 13 C 3.595584 2.429564 1.440635 4.684242 12.123494 14 C 4.355748 3.397564 2.486202 3.781238 11.376366 15 C 4.504522 3.317369 2.957969 4.648558 12.061136 16 C 4.477273 3.855615 3.561297 5.576598 12.910002 17 C 5.187353 4.483554 4.554553 6.618378 13.694936 18 C 5.902138 4.717852 5.056994 6.859438 13.663866 19 C 5.868118 4.241136 4.606480 6.137083 12.894618 20 C 5.216092 3.514036 3.595344 5.043940 12.108659 21 C 5.781464 4.612713 3.777066 2.381878 9.932452 22 C 6.754401 5.852368 4.859600 1.339292 8.902304 23 C 8.479909 7.990080 6.829832 2.306820 7.773833 24 C 8.884228 8.036900 7.014474 1.343309 6.862380 25 C 10.305692 9.343034 8.376509 2.437983 5.390757 26 C 11.301370 10.508108 9.461709 3.719324 4.831941 27 C 12.619746 11.728992 10.728292 4.859936 3.508624 28 C 13.029554 11.914598 11.030699 5.061418 2.592649 29 C 12.182560 10.905902 10.120836 4.214104 3.512396 30 C 10.813811 9.585675 8.770774 2.829017 4.834354 31 C 14.433117 13.265113 12.412257 6.459544 1.162521 32 H 2.151470 2.099017 3.122892 8.974791 16.452662 33 H 2.149169 3.235240 2.135624 6.594963 14.024732 34 H 4.276037 4.200760 3.671259 5.784311 13.145234 35 H 6.749327 5.627207 6.073990 7.769354 14.309023 36 H 6.291895 4.771584 4.191893 2.556526 9.723488 37 H 9.197567 8.887927 7.676125 3.343953 7.714697 38 H 11.146417 10.566547 9.434564 4.079041 5.631147 39 H 13.417095 12.633575 11.585140 5.824372 3.488213 40 H 12.681245 11.251526 10.572622 4.851633 3.494535 41 H 10.219110 8.839441 8.129747 2.462194 5.654549 42 H 4.204386 2.491043 2.050219 4.792937 11.998776 43 H 3.981515 3.228318 2.077823 4.571301 11.838421 11 12 13 14 15 11 C 0.000000 12 C 2.087437 0.000000 13 C 3.465256 2.521711 0.000000 14 C 4.331907 3.274228 1.548348 0.000000 15 C 4.195043 3.786715 2.563378 1.569764 0.000000 16 C 4.349521 3.975259 3.590106 2.570529 1.398623 17 C 4.852389 4.978164 4.738119 3.845597 2.404633 18 C 5.263248 5.746602 5.127880 4.377064 2.807309 19 C 5.082749 5.567689 4.436934 3.847988 2.401360 20 C 4.553152 4.669873 3.166340 2.589301 1.395921 21 C 5.683984 4.654098 2.501287 1.476207 2.431036 22 C 6.845515 5.532206 3.580404 2.571570 3.620485 23 C 8.840633 7.194925 5.649967 4.742858 5.854044 24 C 9.038983 7.619011 5.694754 4.797872 5.767215 25 C 10.400781 9.043440 7.012103 6.164720 7.039062 26 C 11.508999 10.011940 8.130915 7.303032 8.253856 27 C 12.773886 11.334310 9.365575 8.560933 9.447138 28 C 13.040256 11.776124 9.626424 8.842441 9.595186 29 C 12.079108 10.971095 8.707086 7.933894 8.577854 30 C 10.736847 9.601274 7.367080 6.560902 7.248133 31 C 14.413046 13.183775 10.998194 10.236396 10.947995 32 H 1.081524 3.131221 4.452260 5.289548 4.948253 33 H 3.147781 1.080291 2.853918 3.382810 4.179640 34 H 4.478534 3.729606 3.815912 2.793353 2.178027 35 H 6.068316 6.714854 6.204283 5.459540 3.890302 36 H 5.967896 5.266418 2.908475 2.193823 2.672115 37 H 9.666345 7.912854 6.562698 5.689112 6.815519 38 H 11.480775 9.845528 8.173004 7.352212 8.397220 39 H 13.641325 12.119002 10.245932 9.450687 10.382285 40 H 12.469675 11.511957 9.159576 8.425412 8.945202 41 H 10.031669 9.057851 6.731500 5.944600 6.505496 42 H 3.739530 3.335046 1.088202 2.175122 2.830217 43 H 4.104323 2.773099 1.093251 2.151283 3.496177 16 17 18 19 20 16 C 0.000000 17 C 1.387855 0.000000 18 C 2.432910 1.398640 0.000000 19 C 2.765719 2.372316 1.375411 0.000000 20 C 2.401699 2.744215 2.394949 1.364962 0.000000 21 C 3.550240 4.688550 4.990029 4.259184 2.993533 22 C 4.495881 5.668401 6.087948 5.470171 4.288609 23 C 6.441615 7.631034 8.227837 7.774239 6.663830 24 C 6.547272 7.631878 7.997478 7.379518 6.303686 25 C 7.850440 8.845367 9.088964 8.412658 7.412480 26 C 8.978120 10.008580 10.344620 9.735475 8.727881 27 C 10.201421 11.168722 11.412694 10.761595 9.809067 28 C 10.434752 11.300836 11.373728 10.633021 9.759707 29 C 9.488042 10.290535 10.249487 9.440413 8.607351 30 C 8.162793 9.023235 9.051784 8.259369 7.358822 31 C 11.793735 12.611551 12.622266 11.863496 11.041654 32 H 5.006628 5.250406 5.514512 5.408338 5.112169 33 H 4.301247 5.446326 6.361261 6.232136 5.252768 34 H 1.083411 2.128412 3.398346 3.847477 3.400594 35 H 3.401104 2.148696 1.088876 2.173433 3.394872 36 H 3.949671 4.870214 4.860870 3.898357 2.685679 37 H 7.297256 8.490625 9.166179 8.784135 7.691516 38 H 9.027250 10.126025 10.600424 10.076606 9.027966 39 H 11.086573 12.077798 12.381769 11.771719 10.808665 40 H 9.899934 10.604582 10.422607 9.552723 8.808849 41 H 7.490604 8.283481 8.199063 7.335635 6.472186 42 H 4.058211 5.020301 5.112542 4.179420 2.924111 43 H 4.456204 5.696162 6.169824 5.486553 4.179722 21 22 23 24 25 21 C 0.000000 22 C 1.385629 0.000000 23 C 3.803735 2.433403 0.000000 24 C 3.536772 2.227883 1.397943 0.000000 25 C 4.811361 3.606991 2.551326 1.471874 0.000000 26 C 6.032823 4.736418 3.022580 2.510092 1.401680 27 C 7.229046 5.992220 4.407219 3.779522 2.422761 28 C 7.421192 6.335047 5.220146 4.269757 2.798111 29 C 6.472133 5.546802 4.968428 3.758872 2.422718 30 C 5.106595 4.161974 3.791674 2.479577 1.402130 31 C 8.800421 7.748984 6.625156 5.699865 4.228238 32 H 6.612516 7.826003 9.878930 10.032545 11.374579 33 H 4.663890 5.294334 6.644396 7.241055 8.686550 34 H 3.877572 4.601559 6.252529 6.587947 7.957155 35 H 6.016886 7.070580 9.155414 8.890695 9.918012 36 H 1.084911 2.090258 4.468176 3.875676 4.928195 37 H 4.850011 3.496017 1.081327 2.234081 2.940950 38 H 6.218638 4.854236 2.718702 2.747648 2.166431 39 H 8.166317 6.883430 5.063476 4.656508 3.406753 40 H 6.950577 6.186697 5.913548 4.627120 3.406975 41 H 4.470731 3.766994 4.062332 2.666920 2.147772 42 H 2.704150 3.906854 6.124797 5.929859 7.121374 43 H 2.774356 3.499038 5.240810 5.406976 6.719534 26 27 28 29 30 26 C 0.000000 27 C 1.385923 0.000000 28 C 2.411549 1.401699 0.000000 29 C 2.790308 2.427557 1.401978 0.000000 30 C 2.416385 2.790414 2.411528 1.385504 0.000000 31 C 3.718271 2.451662 1.430128 2.454031 3.719547 32 H 12.514437 13.762741 13.980287 12.975389 11.647619 33 H 9.541842 10.892925 11.450976 10.755732 9.386163 34 H 8.970957 10.250546 10.624601 9.790648 8.444511 35 H 11.169774 12.190011 12.095673 10.954509 9.813522 36 H 6.257477 7.326671 7.313279 6.217226 4.919747 37 H 2.892082 4.225752 5.273459 5.306972 4.315864 38 H 1.084918 2.130227 3.387239 3.875099 3.407149 39 H 2.148638 1.084554 2.157402 3.409351 3.874950 40 H 3.874981 3.409328 2.157595 1.084689 2.148452 41 H 3.394895 3.874553 3.398379 2.147832 1.084216 42 H 8.324407 9.472898 9.583509 8.563183 7.278150 43 H 7.728768 8.978087 9.337743 8.526424 7.202248 31 32 33 34 35 31 C 0.000000 32 H 15.338957 0.000000 33 H 12.869701 4.163168 0.000000 34 H 12.011124 5.209393 3.830864 0.000000 35 H 13.299361 6.174983 7.350554 4.269008 0.000000 36 H 8.629452 6.802069 5.445442 4.513835 5.832880 37 H 6.606039 10.720029 7.257080 6.999469 10.077615 38 H 4.580000 12.516348 9.271642 8.890556 11.456173 39 H 2.671921 14.649412 11.612001 11.068019 13.160650 40 H 2.675438 13.315515 11.383778 10.303321 11.067877 41 H 4.598920 10.896755 8.954042 7.886017 8.947393 42 H 10.905491 4.580710 3.836615 4.519606 6.150359 43 H 10.711606 5.131051 2.771882 4.501815 7.253253 36 37 38 39 40 36 H 0.000000 37 H 5.546544 0.000000 38 H 6.615350 2.223042 0.000000 39 H 8.329300 4.670732 2.453736 0.000000 40 H 6.538039 6.331704 4.959734 4.303583 0.000000 41 H 4.106258 4.796253 4.300202 4.959101 2.481752 42 H 2.686165 7.101041 8.496046 10.405753 8.900000 43 H 3.321860 6.073562 7.688775 9.800035 9.057836 41 42 43 41 H 0.000000 42 H 6.537894 0.000000 43 H 6.688347 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155315 0.0583020 0.0551859 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2584700599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.001215 -0.000654 0.000358 Rot= 1.000000 0.000011 -0.000004 -0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3362 2749. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3115 512. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367120 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009526 -0.000005496 0.000002298 2 9 0.000000139 -0.000001560 -0.000000333 3 9 0.000003696 -0.000000497 0.000001682 4 8 -0.000016399 -0.000024456 0.000004575 5 1 0.000016587 0.000003431 0.000002416 6 7 0.000001000 -0.000005671 0.000000064 7 7 0.000000073 -0.000000721 -0.000005736 8 7 -0.000000971 -0.000003685 0.000002594 9 7 -0.000000299 -0.000002696 -0.000003336 10 7 0.000000267 0.000000631 0.000004679 11 6 -0.000000883 0.000011484 0.000000191 12 6 -0.000002059 -0.000001199 -0.000004524 13 6 0.000001037 -0.000005967 0.000004824 14 6 -0.000013803 0.000041868 -0.000014986 15 6 0.000014188 -0.000020865 0.000012431 16 6 0.000001693 0.000008379 -0.000006949 17 6 -0.000004774 -0.000001580 -0.000002266 18 6 -0.000004866 -0.000001090 -0.000001565 19 6 0.000005678 0.000005326 0.000006754 20 6 -0.000009858 0.000000241 -0.000006723 21 6 0.000001338 -0.000011184 0.000003964 22 6 0.000010286 0.000009242 0.000000396 23 6 0.000010095 -0.000000786 -0.000007667 24 6 -0.000005043 0.000003214 0.000006087 25 6 -0.000000502 0.000000413 0.000001013 26 6 0.000002846 -0.000004322 -0.000005949 27 6 -0.000000832 0.000001026 0.000007929 28 6 0.000001046 -0.000002925 0.000000982 29 6 -0.000000237 0.000005312 0.000001340 30 6 0.000002398 -0.000002725 -0.000001187 31 6 0.000002457 -0.000001743 -0.000005877 32 1 -0.000001237 -0.000000147 0.000000079 33 1 -0.000000694 0.000003557 0.000001937 34 1 -0.000001853 0.000002039 0.000003645 35 1 -0.000000868 -0.000002185 0.000000409 36 1 -0.000003663 0.000000834 -0.000001612 37 1 0.000001554 0.000000282 -0.000000676 38 1 0.000000117 0.000002254 0.000001267 39 1 0.000001528 0.000000698 -0.000001632 40 1 0.000001012 -0.000002342 -0.000000264 41 1 -0.000000092 -0.000000364 0.000000652 42 1 0.000000703 0.000000038 -0.000001365 43 1 -0.000001278 0.000003939 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041868 RMS 0.000006797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020290 RMS 0.000003097 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.06D-08 DEPred=-9.84D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.91D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00263 0.00401 0.00940 0.01176 Eigenvalues --- 0.01307 0.01486 0.01555 0.01685 0.01785 Eigenvalues --- 0.01803 0.01848 0.02014 0.02042 0.02061 Eigenvalues --- 0.02063 0.02127 0.02132 0.02169 0.02172 Eigenvalues --- 0.02183 0.02198 0.02203 0.02206 0.02216 Eigenvalues --- 0.02271 0.02296 0.02360 0.02438 0.02481 Eigenvalues --- 0.02503 0.02517 0.03432 0.03817 0.04583 Eigenvalues --- 0.05540 0.06360 0.06939 0.07186 0.07884 Eigenvalues --- 0.07951 0.08226 0.09508 0.12731 0.13192 Eigenvalues --- 0.15669 0.15841 0.15977 0.15986 0.16001 Eigenvalues --- 0.16002 0.16007 0.16013 0.16047 0.16241 Eigenvalues --- 0.16558 0.17544 0.20367 0.21999 0.22232 Eigenvalues --- 0.22816 0.23158 0.23588 0.23750 0.23802 Eigenvalues --- 0.23995 0.24191 0.24409 0.24967 0.24991 Eigenvalues --- 0.25039 0.25052 0.25521 0.25856 0.26281 Eigenvalues --- 0.27604 0.28385 0.31258 0.33013 0.34283 Eigenvalues --- 0.34527 0.34796 0.34961 0.35206 0.35316 Eigenvalues --- 0.35363 0.35426 0.35453 0.35522 0.35666 Eigenvalues --- 0.35820 0.35865 0.36432 0.36939 0.39326 Eigenvalues --- 0.39774 0.41088 0.41650 0.41869 0.42363 Eigenvalues --- 0.43782 0.43905 0.44728 0.45431 0.45871 Eigenvalues --- 0.46384 0.46589 0.46940 0.47301 0.48729 Eigenvalues --- 0.49418 0.50276 0.51597 0.52128 0.52618 Eigenvalues --- 0.53621 0.54209 0.55576 0.56672 0.59426 Eigenvalues --- 0.61838 0.69373 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.21476762D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43817 -0.43817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031821 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35548 0.00000 0.00001 0.00001 0.00003 3.35551 R2 3.20173 -0.00001 0.00001 -0.00001 -0.00000 3.20172 R3 2.53902 0.00000 -0.00001 -0.00000 -0.00001 2.53901 R4 2.57860 0.00000 0.00002 0.00001 0.00003 2.57863 R5 1.82675 -0.00002 -0.00000 -0.00002 -0.00002 1.82673 R6 2.66480 0.00002 0.00001 0.00003 0.00004 2.66484 R7 2.56914 0.00001 -0.00000 0.00001 0.00001 2.56915 R8 2.49261 0.00000 -0.00001 -0.00000 -0.00001 2.49259 R9 2.55520 0.00000 0.00000 0.00000 0.00000 2.55520 R10 2.49554 -0.00000 -0.00000 -0.00001 -0.00001 2.49554 R11 2.54855 -0.00000 0.00001 0.00000 0.00001 2.54856 R12 2.72241 0.00000 -0.00001 -0.00000 -0.00001 2.72240 R13 2.53090 -0.00000 -0.00000 0.00000 -0.00000 2.53089 R14 2.53849 0.00000 -0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92595 -0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00001 2.06594 R21 2.96642 -0.00001 0.00000 -0.00005 -0.00004 2.96638 R22 2.78963 -0.00000 0.00001 0.00001 0.00002 2.78964 R23 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R24 2.63791 0.00000 0.00000 0.00001 0.00001 2.63791 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R27 2.64305 0.00000 0.00001 -0.00000 0.00000 2.64305 R28 2.59915 0.00001 0.00000 0.00001 0.00001 2.59916 R29 2.05768 -0.00000 -0.00000 -0.00000 -0.00000 2.05768 R30 2.57940 -0.00000 -0.00000 -0.00000 -0.00001 2.57940 R31 2.61846 -0.00000 -0.00000 -0.00001 -0.00001 2.61845 R32 2.05018 0.00000 -0.00000 -0.00000 -0.00000 2.05018 R33 2.64173 0.00000 -0.00000 0.00001 0.00000 2.64173 R34 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00001 0.00000 0.00001 2.78145 R36 2.64879 -0.00000 0.00000 -0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00001 0.00000 0.00001 2.64965 R38 2.61902 0.00000 -0.00001 0.00000 -0.00000 2.61901 R39 2.05020 -0.00000 -0.00000 -0.00000 -0.00001 2.05019 R40 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R41 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R42 2.64935 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 -0.00001 -0.00000 -0.00001 2.70254 R44 2.61822 0.00000 -0.00001 -0.00000 -0.00001 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 A1 1.55384 -0.00000 -0.00000 -0.00001 -0.00001 1.55383 A2 1.89918 -0.00000 0.00000 -0.00001 -0.00001 1.89917 A3 1.78695 -0.00000 0.00000 -0.00000 0.00000 1.78696 A4 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A5 1.91508 -0.00000 -0.00000 0.00000 -0.00000 1.91508 A6 2.10960 -0.00000 -0.00000 -0.00001 -0.00001 2.10959 A7 2.25791 0.00000 0.00001 0.00001 0.00002 2.25793 A8 1.95999 0.00000 0.00001 0.00000 0.00001 1.95999 A9 2.01222 -0.00000 -0.00000 0.00000 -0.00000 2.01222 A10 2.15048 0.00000 0.00000 -0.00000 0.00000 2.15048 A11 2.12046 0.00000 -0.00000 -0.00000 -0.00000 2.12046 A12 1.92607 0.00000 0.00000 -0.00000 0.00000 1.92608 A13 2.21523 0.00000 -0.00000 0.00001 0.00001 2.21524 A14 2.14188 -0.00000 0.00000 -0.00001 -0.00001 2.14187 A15 1.96378 0.00000 -0.00000 -0.00000 -0.00000 1.96377 A16 1.87655 -0.00000 0.00001 -0.00001 -0.00000 1.87655 A17 1.90953 0.00000 0.00000 0.00002 0.00002 1.90956 A18 1.91893 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 -0.00001 0.00000 -0.00001 1.88162 A20 1.91331 -0.00000 0.00000 -0.00001 -0.00000 1.91331 A21 1.83705 0.00000 -0.00001 -0.00002 -0.00003 1.83702 A22 1.94752 0.00000 -0.00001 0.00003 0.00002 1.94753 A23 1.95662 -0.00001 0.00001 -0.00005 -0.00004 1.95658 A24 1.93012 -0.00000 0.00001 0.00001 0.00003 1.93015 A25 1.94709 -0.00000 0.00001 -0.00002 -0.00001 1.94708 A26 1.84761 0.00001 -0.00001 0.00005 0.00004 1.84764 A27 2.09224 0.00001 -0.00001 0.00003 0.00002 2.09226 A28 2.12107 -0.00001 0.00001 -0.00001 -0.00000 2.12107 A29 2.06828 -0.00001 0.00000 -0.00002 -0.00002 2.06827 A30 2.08221 0.00000 -0.00001 0.00001 0.00001 2.08221 A31 2.13239 -0.00000 -0.00001 -0.00001 -0.00002 2.13237 A32 2.06643 -0.00000 0.00001 0.00000 0.00001 2.06645 A33 2.06791 -0.00000 0.00000 -0.00000 0.00000 2.06791 A34 2.09037 0.00000 -0.00000 0.00000 0.00000 2.09037 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05176 -0.00000 0.00001 0.00000 0.00001 2.05177 A37 2.07633 -0.00000 -0.00000 -0.00001 -0.00001 2.07632 A38 2.15276 0.00000 -0.00000 0.00000 0.00000 2.15276 A39 2.12653 -0.00000 -0.00001 -0.00002 -0.00003 2.12651 A40 2.06607 -0.00001 -0.00000 -0.00002 -0.00002 2.06605 A41 2.10677 0.00000 -0.00001 -0.00001 -0.00002 2.10675 A42 2.10944 0.00001 0.00001 0.00002 0.00003 2.10947 A43 2.23253 -0.00000 -0.00000 -0.00002 -0.00002 2.23251 A44 2.04290 0.00000 -0.00001 0.00000 -0.00000 2.04290 A45 2.00770 0.00000 0.00001 0.00001 0.00002 2.00772 A46 1.96478 0.00000 -0.00000 0.00000 -0.00000 1.96477 A47 2.19022 -0.00000 0.00000 -0.00001 -0.00001 2.19021 A48 2.12704 0.00000 -0.00000 0.00001 0.00001 2.12705 A49 1.94619 0.00000 -0.00000 0.00001 0.00001 1.94620 A50 2.10029 -0.00000 -0.00000 -0.00000 -0.00001 2.10028 A51 2.23667 -0.00000 0.00001 -0.00001 -0.00000 2.23666 A52 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A53 2.09314 0.00000 -0.00000 0.00001 0.00000 2.09314 A54 2.19006 0.00000 0.00000 -0.00000 0.00000 2.19006 A55 2.12442 0.00000 0.00001 0.00000 0.00001 2.12443 A56 2.08106 -0.00000 -0.00000 -0.00000 -0.00001 2.08106 A57 2.07770 0.00000 -0.00001 0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 0.00000 2.10682 A59 2.10619 0.00000 0.00001 0.00000 0.00001 2.10620 A60 2.07015 -0.00000 -0.00001 -0.00000 -0.00001 2.07014 A61 2.09065 -0.00000 0.00000 -0.00000 0.00000 2.09065 A62 2.10074 0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09179 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09368 0.00000 -0.00000 0.00000 -0.00000 2.09368 A65 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 0.00000 2.09626 A67 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A68 2.09152 0.00000 -0.00000 0.00000 0.00000 2.09152 A69 2.10087 0.00000 -0.00000 0.00000 -0.00000 2.10087 A70 2.10672 0.00000 0.00000 0.00000 0.00000 2.10672 A71 2.07597 -0.00000 -0.00000 -0.00000 -0.00000 2.07596 A72 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A73 3.14052 -0.00000 -0.00001 -0.00001 -0.00001 3.14051 A74 3.14138 0.00000 -0.00002 0.00000 -0.00002 3.14137 D1 -0.00504 -0.00000 0.00005 -0.00018 -0.00013 -0.00517 D2 3.08542 -0.00000 0.00001 -0.00011 -0.00011 3.08531 D3 -0.00157 0.00000 -0.00004 0.00018 0.00014 -0.00144 D4 3.13057 0.00000 0.00005 0.00005 0.00010 3.13067 D5 -2.89519 -0.00000 -0.00008 -0.00009 -0.00017 -2.89536 D6 -0.80094 -0.00000 -0.00008 -0.00007 -0.00015 -0.80110 D7 1.26813 0.00000 -0.00010 -0.00002 -0.00012 1.26801 D8 0.00279 0.00000 -0.00003 0.00004 0.00001 0.00280 D9 3.13730 0.00000 -0.00000 0.00000 0.00000 3.13731 D10 -0.00505 -0.00000 0.00003 -0.00003 -0.00000 -0.00505 D11 3.13616 0.00000 0.00001 -0.00001 -0.00000 3.13615 D12 -0.00375 -0.00000 0.00000 0.00001 0.00002 -0.00374 D13 -3.11166 -0.00000 -0.00002 -0.00001 -0.00002 -3.11168 D14 0.00058 0.00000 0.00002 -0.00003 -0.00002 0.00056 D15 -3.13407 0.00000 -0.00001 0.00000 -0.00001 -3.13408 D16 0.00586 0.00000 -0.00002 0.00001 -0.00001 0.00585 D17 -3.13537 -0.00000 0.00000 -0.00001 -0.00001 -3.13537 D18 3.11004 0.00000 -0.00000 0.00003 0.00003 3.11008 D19 -0.03118 0.00000 0.00002 0.00001 0.00004 -0.03115 D20 1.78697 0.00000 0.00000 0.00003 0.00004 1.78701 D21 -0.32846 -0.00000 -0.00000 0.00005 0.00004 -0.32841 D22 -2.40518 0.00000 -0.00001 0.00005 0.00004 -2.40514 D23 -1.31359 0.00000 -0.00002 0.00001 -0.00001 -1.31361 D24 2.85416 -0.00000 -0.00002 0.00002 -0.00000 2.85416 D25 0.77744 0.00000 -0.00003 0.00002 -0.00001 0.77743 D26 0.01050 0.00000 -0.00004 0.00013 0.00009 0.01059 D27 -3.08207 0.00000 -0.00000 0.00006 0.00006 -3.08200 D28 -0.01199 0.00000 0.00001 0.00001 0.00002 -0.01196 D29 3.14076 -0.00000 -0.00001 -0.00004 -0.00005 3.14072 D30 1.13669 0.00001 0.00001 0.00010 0.00011 1.13680 D31 -0.96902 0.00000 0.00002 0.00007 0.00010 -0.96893 D32 -3.02043 -0.00000 0.00002 0.00002 0.00004 -3.02039 D33 -3.05547 0.00000 0.00002 0.00008 0.00011 -3.05536 D34 1.12201 0.00000 0.00003 0.00006 0.00009 1.12210 D35 -0.92940 -0.00000 0.00003 0.00000 0.00003 -0.92936 D36 -0.97045 0.00000 0.00002 0.00008 0.00010 -0.97035 D37 -3.07616 -0.00000 0.00003 0.00005 0.00008 -3.07608 D38 1.15562 -0.00001 0.00003 -0.00000 0.00002 1.15564 D39 -0.05325 -0.00000 0.00003 -0.00005 -0.00002 -0.05327 D40 -3.13339 -0.00000 0.00003 -0.00003 0.00000 -3.13339 D41 1.98529 0.00000 0.00002 -0.00005 -0.00003 1.98526 D42 -1.09485 0.00000 0.00002 -0.00003 -0.00001 -1.09486 D43 -2.18633 0.00000 0.00004 -0.00004 -0.00000 -2.18633 D44 1.01672 0.00000 0.00004 -0.00002 0.00002 1.01674 D45 0.10720 -0.00000 0.00007 0.00007 0.00014 0.10735 D46 -3.02162 -0.00000 0.00007 0.00003 0.00010 -3.02152 D47 -1.94819 0.00000 0.00007 0.00014 0.00021 -1.94798 D48 1.20618 0.00000 0.00006 0.00010 0.00017 1.20634 D49 2.23445 0.00000 0.00006 0.00010 0.00016 2.23461 D50 -0.89437 0.00000 0.00005 0.00007 0.00012 -0.89425 D51 -3.10585 -0.00000 0.00002 0.00000 0.00002 -3.10583 D52 -0.03599 0.00000 -0.00001 0.00004 0.00004 -0.03595 D53 -0.02386 -0.00000 0.00002 -0.00002 0.00000 -0.02386 D54 3.04600 0.00000 -0.00000 0.00002 0.00002 3.04602 D55 0.06235 0.00000 -0.00005 0.00003 -0.00001 0.06234 D56 -3.12467 0.00000 -0.00004 -0.00003 -0.00007 -3.12474 D57 -3.01860 0.00000 -0.00005 0.00005 0.00000 -3.01860 D58 0.07755 0.00000 -0.00004 -0.00001 -0.00005 0.07751 D59 -3.13988 -0.00000 0.00002 0.00000 0.00002 -3.13985 D60 -0.06347 0.00000 0.00001 0.00003 0.00004 -0.06343 D61 0.07073 -0.00000 0.00004 -0.00004 0.00001 0.07073 D62 -3.13605 -0.00000 0.00003 -0.00001 0.00002 -3.13603 D63 -3.11150 0.00000 -0.00003 0.00002 -0.00001 -3.11150 D64 0.10106 0.00000 -0.00003 -0.00001 -0.00004 0.10101 D65 0.09611 0.00000 -0.00001 -0.00001 -0.00002 0.09608 D66 -2.97453 -0.00000 -0.00002 -0.00004 -0.00006 -2.97459 D67 -0.04178 -0.00000 -0.00001 -0.00002 -0.00003 -0.04181 D68 3.02549 -0.00000 -0.00000 0.00001 0.00001 3.02550 D69 3.05053 -0.00000 0.00004 -0.00003 0.00001 3.05053 D70 -0.04457 -0.00000 0.00003 0.00003 0.00006 -0.04451 D71 0.07931 -0.00000 0.00007 -0.00015 -0.00007 0.07924 D72 -3.11789 -0.00000 0.00003 -0.00007 -0.00004 -3.11793 D73 -3.07483 -0.00000 0.00008 -0.00011 -0.00003 -3.07486 D74 0.01115 -0.00000 0.00004 -0.00004 0.00000 0.01115 D75 0.00802 -0.00000 0.00003 -0.00016 -0.00013 0.00790 D76 3.13774 -0.00000 0.00005 -0.00010 -0.00005 3.13769 D77 -3.12320 -0.00000 -0.00007 -0.00001 -0.00008 -3.12328 D78 0.00652 0.00000 -0.00005 0.00004 -0.00001 0.00651 D79 -3.06343 -0.00000 -0.00061 0.00003 -0.00058 -3.06401 D80 0.07759 -0.00000 -0.00059 0.00002 -0.00057 0.07702 D81 0.09062 -0.00000 -0.00063 -0.00003 -0.00066 0.08997 D82 -3.05154 -0.00000 -0.00061 -0.00004 -0.00065 -3.05219 D83 -3.13874 -0.00000 -0.00001 -0.00001 -0.00002 -3.13875 D84 0.01000 -0.00000 -0.00006 -0.00001 -0.00007 0.00994 D85 0.00342 0.00000 -0.00002 0.00000 -0.00002 0.00340 D86 -3.13102 -0.00000 -0.00007 0.00000 -0.00007 -3.13109 D87 3.13904 0.00000 0.00001 0.00001 0.00002 3.13905 D88 -0.00159 0.00000 0.00001 0.00001 0.00002 -0.00158 D89 -0.00311 -0.00000 0.00002 -0.00000 0.00002 -0.00309 D90 3.13945 0.00000 0.00002 -0.00000 0.00002 3.13947 D91 -0.00128 -0.00000 0.00001 -0.00000 0.00001 -0.00128 D92 -3.14037 -0.00000 -0.00001 -0.00000 -0.00001 -3.14038 D93 3.13331 0.00000 0.00006 -0.00000 0.00005 3.13336 D94 -0.00578 0.00000 0.00004 -0.00000 0.00004 -0.00574 D95 -0.00122 0.00000 0.00001 0.00000 0.00001 -0.00121 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 3.13788 0.00000 0.00002 -0.00000 0.00002 3.13791 D98 -0.00252 0.00000 0.00002 0.00000 0.00002 -0.00250 D99 0.00153 -0.00000 -0.00001 0.00000 -0.00001 0.00152 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D103 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00065 D104 3.14127 -0.00000 -0.00000 -0.00000 -0.00001 3.14127 D105 -3.14017 -0.00000 -0.00001 -0.00000 -0.00001 -3.14018 D106 0.00044 -0.00000 -0.00001 -0.00000 -0.00001 0.00043 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001702 0.000006 NO RMS Displacement 0.000318 0.000004 NO Predicted change in Energy=-5.794367D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184941 5.343532 7.723405 2 9 0 -0.334784 7.422946 1.452873 3 9 0 2.956784 10.171391 4.811744 4 8 0 2.720593 5.928007 5.038292 5 1 0 1.770892 5.750420 5.007144 6 7 0 5.166759 6.083977 1.616754 7 7 0 4.920776 8.146133 2.518618 8 7 0 4.750449 7.190703 3.460141 9 7 0 1.883275 7.714739 8.752373 10 7 0 -0.100973 9.169029 15.948495 11 6 0 5.167522 7.431431 1.435912 12 6 0 4.896491 5.971299 2.902865 13 6 0 4.418618 7.541322 4.817480 14 6 0 2.919868 7.320503 5.137429 15 6 0 2.017000 8.106805 4.122220 16 6 0 1.203444 7.406236 3.225854 17 6 0 0.442418 8.112412 2.304822 18 6 0 0.410009 9.510662 2.297997 19 6 0 1.250533 10.170872 3.163686 20 6 0 2.055796 9.499635 4.037817 21 6 0 2.568639 7.838104 6.474567 22 6 0 2.205217 7.114717 7.599106 23 6 0 1.744675 5.491737 9.352756 24 6 0 1.633878 6.832159 9.733866 25 6 0 1.264328 7.311103 11.075682 26 6 0 1.085674 6.428576 12.149897 27 6 0 0.734354 6.902141 13.404126 28 6 0 0.556511 8.278042 13.604212 29 6 0 0.735665 9.169621 12.537189 30 6 0 1.086511 8.685732 11.287243 31 6 0 0.193950 8.770180 14.897116 32 1 0 5.361353 7.900898 0.481071 33 1 0 4.797280 5.055606 3.467389 34 1 0 1.194010 6.323830 3.180183 35 1 0 -0.316832 10.018185 1.665724 36 1 0 2.581606 8.914968 6.605811 37 1 0 1.578136 4.609839 9.955902 38 1 0 1.225995 5.360855 12.018289 39 1 0 0.598666 6.214312 14.231612 40 1 0 0.598221 10.234011 12.694448 41 1 0 1.227060 9.367103 10.455678 42 1 0 4.677769 8.588843 4.957904 43 1 0 5.001921 6.923382 5.505303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070541 0.000000 3 F 5.690495 5.447053 0.000000 4 O 2.799709 4.942206 4.255986 0.000000 5 H 2.777601 4.456911 4.581431 0.966664 0.000000 6 N 6.835985 5.664510 5.639052 4.208916 4.810189 7 N 6.513768 5.411074 3.635569 4.013682 4.674824 8 N 5.307476 5.471989 3.732100 2.864485 3.653135 9 N 2.602383 7.634634 4.766143 4.205700 4.230593 10 N 9.354781 14.602278 11.592317 11.725954 11.614815 11 C 7.265514 5.502339 4.877601 4.607048 5.207360 12 C 5.566345 5.619252 5.004703 3.049008 3.774407 13 C 4.273640 5.824897 3.009029 2.352622 3.202149 14 C 3.337036 4.917236 2.869668 1.410172 1.949944 15 C 4.542292 3.622702 2.370897 2.466048 2.529073 16 C 5.044408 2.347315 3.638040 2.787801 2.497342 17 C 6.329623 1.343586 4.104399 4.175352 3.827061 18 C 7.067560 2.372238 3.638894 5.067882 4.830207 19 C 6.705772 3.604332 2.372211 4.865915 4.817625 20 C 5.556387 4.087719 1.364551 3.768213 3.882960 21 C 2.815975 5.815465 2.891343 2.394671 2.673604 22 C 1.775657 6.657537 4.204462 2.869088 2.961117 23 C 1.694280 8.394157 6.632432 4.444924 4.353383 24 C 2.561568 8.532262 6.093261 4.903759 4.850858 25 C 3.994575 9.755415 7.091020 6.362684 6.286453 26 C 4.688234 10.836641 8.447378 7.314264 7.207519 27 C 6.066635 12.010277 9.458130 8.653396 8.538746 28 C 6.771043 12.213953 9.308790 9.142260 9.042852 29 C 6.317585 11.272036 8.100581 8.407227 8.334519 30 C 5.007772 10.016463 6.901969 7.023151 6.965922 31 C 8.195614 13.521918 10.550420 10.566849 10.460270 32 H 8.311505 5.798174 5.449021 5.624427 6.164520 33 H 5.002089 6.000054 5.600533 2.746169 3.465925 34 H 4.752241 2.555165 4.535756 2.437150 1.999845 35 H 8.050264 2.604015 4.542849 6.109806 5.808400 36 H 3.763179 6.106081 2.222169 3.376147 3.636943 37 H 2.427047 9.158293 7.700252 5.217822 5.082153 38 H 4.400671 10.877328 8.835789 7.160716 7.043069 39 H 6.755093 12.869666 10.485853 9.439369 9.310216 40 H 7.151624 11.625213 8.228229 9.036750 8.976212 41 H 4.957013 9.341820 5.957585 6.588331 6.562216 42 H 4.939052 6.226576 2.342565 3.304096 4.063128 43 H 3.918071 6.719536 3.900407 2.532454 3.473262 6 7 8 9 10 6 N 0.000000 7 N 2.264145 0.000000 8 N 2.190030 1.352155 0.000000 9 N 8.022326 6.947821 6.041773 0.000000 10 N 15.577720 14.374487 13.542860 7.605023 0.000000 11 C 1.359536 1.320581 2.080722 8.024783 15.536775 12 C 1.319024 2.208650 1.348639 6.807040 14.331384 13 C 3.595583 2.429553 1.440631 4.684167 12.123350 14 C 4.355762 3.397567 2.486196 3.781239 11.376365 15 C 4.504461 3.317378 2.957928 4.648647 12.061298 16 C 4.477213 3.855670 3.561263 5.576716 12.910249 17 C 5.187232 4.483585 4.554497 6.618545 13.695311 18 C 5.901943 4.717799 5.056897 6.859652 13.664330 19 C 5.867924 4.241033 4.606377 6.137294 12.895022 20 C 5.215971 3.513978 3.595279 5.044072 12.108890 21 C 5.781483 4.612696 3.777061 2.381878 9.932447 22 C 6.754384 5.852302 4.859529 1.339290 8.902303 23 C 8.479808 7.989924 6.829647 2.306817 7.773845 24 C 8.884173 8.036792 7.014356 1.343306 6.862382 25 C 10.305636 9.342924 8.376396 2.437987 5.390755 26 C 11.301376 10.508070 9.461674 3.719348 4.831931 27 C 12.619737 11.728936 10.728240 4.859953 3.508613 28 C 13.029485 11.914471 11.030576 5.061419 2.592644 29 C 12.182434 10.905708 10.120644 4.214087 3.512402 30 C 10.813690 9.585485 8.770580 2.828997 4.834353 31 C 14.433037 13.264974 12.412125 6.459539 1.162522 32 H 2.151475 2.099011 3.122889 8.974749 16.452549 33 H 2.149166 3.235239 2.135622 6.594957 14.024662 34 H 4.276046 4.200862 3.671253 5.784376 13.145414 35 H 6.749086 5.627126 6.073873 7.769616 14.309620 36 H 6.291916 4.771579 4.191922 2.556550 9.723504 37 H 9.197428 8.887733 7.675893 3.343948 7.714713 38 H 11.146500 10.566595 9.434618 4.079092 5.631123 39 H 13.417120 12.633558 11.585130 5.824394 3.488200 40 H 12.681073 11.251276 10.572377 4.851603 3.494551 41 H 10.218940 8.839187 8.129486 2.462148 5.654550 42 H 4.204373 2.491016 2.050213 4.792833 11.998587 43 H 3.981531 3.228311 2.077832 4.571177 11.838189 11 12 13 14 15 11 C 0.000000 12 C 2.087438 0.000000 13 C 3.465247 2.521722 0.000000 14 C 4.331914 3.274242 1.548347 0.000000 15 C 4.195017 3.786644 2.563382 1.569742 0.000000 16 C 4.349534 3.975168 3.590107 2.570521 1.398622 17 C 4.852355 4.978030 4.738118 3.845587 2.404637 18 C 5.263109 5.746431 5.127869 4.377049 2.807316 19 C 5.082572 5.567535 4.436928 3.847979 2.401382 20 C 4.553044 4.669776 3.166353 2.589282 1.395924 21 C 5.683980 4.654128 2.501288 1.476216 2.431058 22 C 6.845475 5.532182 3.580304 2.571562 3.620552 23 C 8.840516 7.194791 5.649734 4.742832 5.854165 24 C 9.038905 7.618942 5.694605 4.797862 5.767327 25 C 10.400701 9.043374 7.011964 6.164719 7.039197 26 C 11.508983 10.011944 8.130870 7.303048 8.253933 27 C 12.773852 11.334299 9.365513 8.560946 9.447231 28 C 13.040158 11.776048 9.626281 8.842441 9.595339 29 C 12.078950 10.970959 8.706860 7.933879 8.578060 30 C 10.736696 9.601139 7.366847 6.560889 7.248345 31 C 14.412935 13.183690 10.998044 10.236391 10.948149 32 H 1.081522 3.131220 4.452246 5.289553 4.948238 33 H 3.147781 1.080289 2.853930 3.382819 4.179542 34 H 4.478623 3.729551 3.815904 2.793340 2.178014 35 H 6.068134 6.714651 6.204265 5.459529 3.890311 36 H 5.967889 5.266467 2.908546 2.193829 2.672102 37 H 9.666194 7.912672 6.562416 5.689080 6.815659 38 H 11.480838 9.845615 8.173061 7.352256 8.397252 39 H 13.641326 12.119029 10.245920 9.450705 10.382341 40 H 12.469466 11.511773 9.159291 8.425385 8.945447 41 H 10.031463 9.057659 6.731181 5.944573 6.505770 42 H 3.739504 3.335050 1.088199 2.175116 2.830269 43 H 4.104325 2.773131 1.093248 2.151274 3.496163 16 17 18 19 20 16 C 0.000000 17 C 1.387857 0.000000 18 C 2.432913 1.398642 0.000000 19 C 2.765737 2.372332 1.375418 0.000000 20 C 2.401689 2.744203 2.394934 1.364959 0.000000 21 C 3.550269 4.688586 4.990077 4.259242 2.993567 22 C 4.495983 5.668536 6.088109 5.470325 4.288699 23 C 6.441829 7.631330 8.228166 7.774514 6.663979 24 C 6.547446 7.632124 7.997773 7.379784 6.303841 25 C 7.850641 8.845656 9.089316 8.412975 7.412668 26 C 8.978208 10.008726 10.344839 9.735705 8.728023 27 C 10.201538 11.168910 11.412961 10.761862 9.809227 28 C 10.434984 11.301180 11.374151 10.633394 9.759922 29 C 9.488378 10.291017 10.250045 9.440877 8.607612 30 C 8.163135 9.023715 9.052331 8.259826 7.359085 31 C 11.793972 12.611910 12.622710 11.863882 11.041873 32 H 5.006669 5.250403 5.514378 5.408146 5.112055 33 H 4.301099 5.446140 6.361064 6.231981 5.252667 34 H 1.083409 2.128420 3.398353 3.847493 3.400580 35 H 3.401107 2.148692 1.088875 2.173439 3.394861 36 H 3.949647 4.870188 4.860858 3.898368 2.685685 37 H 7.297518 8.490989 9.166574 8.784453 7.691683 38 H 9.027237 10.126031 10.600510 10.076749 9.028068 39 H 11.086620 12.077894 12.381950 11.771928 10.808795 40 H 9.900347 10.605177 10.423283 9.553267 8.809148 41 H 7.491056 8.284104 8.199752 7.336195 6.472505 42 H 4.058263 5.020362 5.112595 4.179472 2.924183 43 H 4.456171 5.696133 6.169804 5.486554 4.179742 21 22 23 24 25 21 C 0.000000 22 C 1.385624 0.000000 23 C 3.803725 2.433403 0.000000 24 C 3.536768 2.227883 1.397945 0.000000 25 C 4.811363 3.606996 2.551333 1.471879 0.000000 26 C 6.032853 4.736440 3.022573 2.510103 1.401680 27 C 7.229067 5.992235 4.407220 3.779531 2.422762 28 C 7.421189 6.335050 5.220163 4.269764 2.798114 29 C 6.472103 5.546790 4.968455 3.758875 2.422721 30 C 5.106566 4.161963 3.791703 2.479581 1.402134 31 C 8.800412 7.748981 6.625169 5.699866 4.228235 32 H 6.612503 7.825963 9.878827 10.032471 11.374500 33 H 4.663931 5.294319 6.644257 7.240993 8.686492 34 H 3.877576 4.601621 6.252701 6.588067 7.957296 35 H 6.016949 7.070777 9.155818 8.891060 9.918451 36 H 1.084909 2.090265 4.468184 3.875694 4.928220 37 H 4.849998 3.496016 1.081325 2.234080 2.940954 38 H 6.218706 4.854285 2.718681 2.747671 2.166436 39 H 8.166348 6.883449 5.063466 4.656514 3.406751 40 H 6.950527 6.186674 5.913579 4.627119 3.406977 41 H 4.470673 3.766967 4.062366 2.666918 2.147773 42 H 2.704127 3.906726 6.124527 5.929672 7.121194 43 H 2.774356 3.498882 5.240434 5.406734 6.719304 26 27 28 29 30 26 C 0.000000 27 C 1.385922 0.000000 28 C 2.411549 1.401701 0.000000 29 C 2.790310 2.427560 1.401980 0.000000 30 C 2.416386 2.790413 2.411526 1.385500 0.000000 31 C 3.718265 2.451658 1.430123 2.454030 3.719541 32 H 12.514418 13.762703 13.980185 12.975232 11.647471 33 H 9.541855 10.892924 11.450913 10.755608 9.386039 34 H 8.970979 10.250597 10.624769 9.790923 8.444794 35 H 11.170058 12.190357 12.096211 10.955207 9.814195 36 H 6.257543 7.326725 7.313297 6.217202 4.919722 37 H 2.892047 4.225739 5.273481 5.307016 4.315908 38 H 1.084914 2.130215 3.387232 3.875097 3.407152 39 H 2.148633 1.084552 2.157404 3.409354 3.874948 40 H 3.874981 3.409330 2.157597 1.084687 2.148446 41 H 3.394894 3.874550 3.398375 2.147826 1.084214 42 H 8.324341 9.472811 9.583320 8.562888 7.277846 43 H 7.728677 8.977972 9.337511 8.526075 7.201884 31 32 33 34 35 31 C 0.000000 32 H 15.338842 0.000000 33 H 12.869630 4.163167 0.000000 34 H 12.011297 5.209520 3.830722 0.000000 35 H 13.299931 6.174796 7.350329 4.269015 0.000000 36 H 8.629462 6.802042 5.445509 4.513794 5.832880 37 H 6.606058 10.719898 7.256886 6.999691 10.078103 38 H 4.579984 12.516406 9.271739 8.890470 11.456293 39 H 2.671919 14.649408 11.612039 11.067995 13.160894 40 H 2.675441 13.315307 11.383610 10.303674 11.068724 41 H 4.598913 10.896556 8.953863 7.886408 8.948229 42 H 10.905295 4.580676 3.836623 4.519641 6.150408 43 H 10.711368 5.131046 2.771922 4.501758 7.253227 36 37 38 39 40 36 H 0.000000 37 H 5.546548 0.000000 38 H 6.615460 2.222942 0.000000 39 H 8.329372 4.670695 2.453717 0.000000 40 H 6.537980 6.331759 4.959731 4.303587 0.000000 41 H 4.106179 4.796310 4.300206 4.959097 2.481744 42 H 2.686234 7.100716 8.496098 10.405726 8.899629 43 H 3.321966 6.073105 7.688829 9.799995 9.057408 41 42 43 41 H 0.000000 42 H 6.537477 0.000000 43 H 6.687867 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155375 0.0583007 0.0551854 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2563491954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000340 -0.000191 0.000085 Rot= 1.000000 0.000003 -0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2627 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1715 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367120 A.U. after 7 cycles NFock= 7 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 0.000000778 -0.000000634 0.000008112 2 9 -0.000001192 -0.000002719 -0.000002331 3 9 -0.000002809 -0.000005401 -0.000001657 4 8 -0.000008028 -0.000012652 0.000000945 5 1 0.000006773 0.000002081 -0.000000552 6 7 0.000000703 -0.000003183 -0.000005414 7 7 -0.000002282 -0.000002419 -0.000004048 8 7 0.000003642 -0.000004152 -0.000000872 9 7 0.000002585 -0.000001281 -0.000001855 10 7 0.000001521 0.000000417 0.000002566 11 6 0.000000994 0.000008429 0.000000291 12 6 -0.000003916 0.000003486 0.000001864 13 6 -0.000002863 -0.000003493 0.000004987 14 6 -0.000013635 0.000027852 -0.000005211 15 6 0.000010940 -0.000016292 0.000007965 16 6 0.000001324 0.000007279 -0.000005654 17 6 -0.000001162 0.000002732 0.000000848 18 6 -0.000002939 -0.000001952 -0.000001128 19 6 -0.000000477 -0.000000406 0.000004479 20 6 0.000003489 0.000005037 0.000000158 21 6 0.000002082 -0.000010242 -0.000002994 22 6 0.000002521 0.000004342 -0.000000346 23 6 -0.000000111 -0.000000346 -0.000011455 24 6 -0.000000234 0.000002111 0.000010223 25 6 0.000000480 0.000002808 -0.000000295 26 6 0.000002794 -0.000002565 -0.000006828 27 6 -0.000000865 0.000004389 0.000007331 28 6 0.000002784 -0.000004261 -0.000002700 29 6 -0.000000933 0.000003616 0.000004497 30 6 0.000002655 -0.000007120 -0.000003582 31 6 -0.000000422 -0.000000656 -0.000000492 32 1 -0.000000831 -0.000000186 -0.000001448 33 1 -0.000000783 0.000001700 0.000002454 34 1 -0.000002616 0.000000593 0.000003636 35 1 -0.000001579 -0.000001454 0.000000628 36 1 -0.000003176 0.000002042 -0.000000264 37 1 0.000000826 -0.000001159 -0.000000315 38 1 0.000000477 0.000000501 0.000000477 39 1 0.000001348 0.000000230 -0.000000433 40 1 0.000000813 -0.000001498 0.000000178 41 1 0.000000227 0.000000336 -0.000000291 42 1 0.000001140 0.000001724 -0.000002161 43 1 -0.000000048 0.000002366 0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027852 RMS 0.000004831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015133 RMS 0.000002329 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.87D-09 DEPred=-5.79D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.40D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00287 0.00374 0.00912 0.01139 Eigenvalues --- 0.01237 0.01492 0.01540 0.01716 0.01785 Eigenvalues --- 0.01810 0.01875 0.02014 0.02043 0.02061 Eigenvalues --- 0.02063 0.02127 0.02132 0.02169 0.02172 Eigenvalues --- 0.02184 0.02199 0.02206 0.02211 0.02265 Eigenvalues --- 0.02295 0.02321 0.02393 0.02443 0.02497 Eigenvalues --- 0.02518 0.02693 0.03482 0.04338 0.04607 Eigenvalues --- 0.05530 0.06269 0.06522 0.07126 0.07724 Eigenvalues --- 0.07964 0.08237 0.09554 0.12819 0.13062 Eigenvalues --- 0.15657 0.15858 0.15969 0.15982 0.15995 Eigenvalues --- 0.16001 0.16002 0.16009 0.16023 0.16173 Eigenvalues --- 0.16455 0.17717 0.20474 0.21286 0.22050 Eigenvalues --- 0.22587 0.22977 0.23510 0.23590 0.23805 Eigenvalues --- 0.23990 0.24011 0.24421 0.24926 0.24998 Eigenvalues --- 0.25033 0.25048 0.25496 0.25851 0.26085 Eigenvalues --- 0.27673 0.28537 0.31466 0.33106 0.34243 Eigenvalues --- 0.34542 0.34799 0.34950 0.35227 0.35315 Eigenvalues --- 0.35360 0.35381 0.35456 0.35519 0.35681 Eigenvalues --- 0.35828 0.35874 0.36429 0.37555 0.39478 Eigenvalues --- 0.40126 0.40880 0.41355 0.41682 0.42362 Eigenvalues --- 0.43405 0.43879 0.44560 0.45406 0.46043 Eigenvalues --- 0.46377 0.46592 0.46798 0.47568 0.48738 Eigenvalues --- 0.49545 0.50590 0.51559 0.52132 0.53617 Eigenvalues --- 0.54110 0.54865 0.55780 0.56517 0.58577 Eigenvalues --- 0.60992 0.70125 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.65631603D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81521 -0.81521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036977 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35551 0.00000 0.00002 0.00001 0.00003 3.35553 R2 3.20172 -0.00001 -0.00000 -0.00001 -0.00001 3.20171 R3 2.53901 0.00000 -0.00001 0.00000 -0.00000 2.53901 R4 2.57863 -0.00001 0.00003 -0.00000 0.00002 2.57865 R5 1.82673 -0.00001 -0.00001 -0.00000 -0.00002 1.82671 R6 2.66484 0.00001 0.00003 0.00002 0.00005 2.66489 R7 2.56915 0.00000 0.00001 0.00001 0.00001 2.56916 R8 2.49259 0.00001 -0.00001 0.00000 -0.00001 2.49259 R9 2.55520 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49554 -0.00000 -0.00000 -0.00000 -0.00001 2.49553 R11 2.54856 -0.00000 0.00001 -0.00000 0.00000 2.54856 R12 2.72240 0.00000 -0.00001 0.00000 -0.00000 2.72239 R13 2.53089 0.00000 -0.00000 0.00000 -0.00000 2.53089 R14 2.53848 0.00000 -0.00000 0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 -0.00000 0.00000 -0.00000 2.04378 R17 2.04145 0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.92595 0.00000 -0.00000 0.00000 0.00000 2.92595 R19 2.05640 0.00000 -0.00000 0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 -0.00000 -0.00001 2.06593 R21 2.96638 -0.00002 -0.00003 -0.00004 -0.00007 2.96631 R22 2.78964 -0.00000 0.00001 0.00000 0.00002 2.78966 R23 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64301 R24 2.63791 -0.00000 0.00000 0.00000 0.00001 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 0.00000 2.62267 R26 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64305 -0.00000 0.00000 -0.00000 0.00000 2.64305 R28 2.59916 0.00000 0.00001 0.00000 0.00001 2.59918 R29 2.05768 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 R30 2.57940 -0.00000 -0.00001 -0.00000 -0.00001 2.57939 R31 2.61845 -0.00000 -0.00001 -0.00000 -0.00001 2.61844 R32 2.05018 0.00000 -0.00000 0.00000 -0.00000 2.05018 R33 2.64173 0.00000 0.00000 0.00000 0.00001 2.64174 R34 2.04341 0.00000 -0.00000 0.00000 -0.00000 2.04341 R35 2.78145 -0.00000 0.00001 -0.00000 0.00000 2.78145 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64965 -0.00000 0.00001 -0.00000 0.00000 2.64965 R38 2.61901 0.00001 -0.00000 0.00000 0.00000 2.61902 R39 2.05019 -0.00000 -0.00001 -0.00000 -0.00001 2.05018 R40 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R41 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 0.00000 2.64936 R43 2.70254 0.00000 -0.00001 0.00000 -0.00001 2.70253 R44 2.61822 0.00000 -0.00001 0.00000 -0.00000 2.61821 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 -0.00000 0.00000 -0.00000 2.04886 A1 1.55383 0.00000 -0.00001 0.00000 -0.00001 1.55382 A2 1.89917 -0.00000 -0.00001 -0.00001 -0.00001 1.89916 A3 1.78696 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 -0.00000 0.00000 -0.00000 1.91508 A6 2.10959 0.00000 -0.00001 0.00000 -0.00001 2.10958 A7 2.25793 -0.00000 0.00001 -0.00000 0.00001 2.25794 A8 1.95999 0.00000 0.00000 0.00000 0.00001 1.96000 A9 2.01222 -0.00000 -0.00000 0.00000 0.00000 2.01223 A10 2.15048 -0.00000 0.00000 -0.00000 -0.00000 2.15048 A11 2.12046 0.00000 -0.00000 0.00000 -0.00000 2.12046 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21524 0.00000 0.00001 0.00001 0.00001 2.21526 A14 2.14187 -0.00000 -0.00001 -0.00001 -0.00002 2.14185 A15 1.96377 0.00000 -0.00000 -0.00000 -0.00000 1.96377 A16 1.87655 -0.00000 -0.00000 0.00000 -0.00000 1.87655 A17 1.90956 0.00000 0.00002 -0.00000 0.00001 1.90957 A18 1.91892 0.00000 -0.00000 0.00001 0.00001 1.91893 A19 1.88162 -0.00000 -0.00001 -0.00001 -0.00001 1.88160 A20 1.91331 -0.00000 -0.00000 -0.00000 -0.00000 1.91330 A21 1.83702 0.00000 -0.00002 -0.00001 -0.00004 1.83698 A22 1.94753 0.00000 0.00001 -0.00000 0.00001 1.94754 A23 1.95658 -0.00000 -0.00003 -0.00000 -0.00003 1.95655 A24 1.93015 -0.00000 0.00002 -0.00000 0.00002 1.93017 A25 1.94708 -0.00000 -0.00001 -0.00002 -0.00002 1.94706 A26 1.84764 0.00000 0.00003 0.00003 0.00006 1.84771 A27 2.09226 0.00001 0.00001 0.00002 0.00003 2.09229 A28 2.12107 -0.00001 -0.00000 -0.00001 -0.00001 2.12106 A29 2.06827 -0.00000 -0.00001 -0.00001 -0.00002 2.06825 A30 2.08221 0.00000 0.00000 0.00001 0.00001 2.08222 A31 2.13237 -0.00000 -0.00001 -0.00001 -0.00002 2.13234 A32 2.06645 -0.00000 0.00001 0.00000 0.00002 2.06646 A33 2.06791 -0.00000 0.00000 -0.00000 -0.00000 2.06791 A34 2.09037 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A36 2.05177 -0.00000 0.00001 -0.00000 0.00001 2.05177 A37 2.07632 -0.00000 -0.00001 -0.00000 -0.00001 2.07631 A38 2.15276 0.00000 0.00000 0.00000 0.00001 2.15276 A39 2.12651 0.00000 -0.00002 0.00000 -0.00002 2.12648 A40 2.06605 -0.00000 -0.00002 -0.00001 -0.00002 2.06603 A41 2.10675 0.00000 -0.00001 0.00001 -0.00001 2.10675 A42 2.10947 0.00000 0.00003 0.00000 0.00003 2.10950 A43 2.23251 0.00000 -0.00001 0.00001 -0.00000 2.23250 A44 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04289 A45 2.00772 -0.00000 0.00002 -0.00001 0.00001 2.00773 A46 1.96477 -0.00000 -0.00000 -0.00000 -0.00001 1.96477 A47 2.19021 -0.00000 -0.00001 0.00000 -0.00000 2.19021 A48 2.12705 0.00000 0.00001 0.00000 0.00001 2.12706 A49 1.94620 0.00000 0.00001 0.00000 0.00001 1.94621 A50 2.10028 -0.00000 -0.00001 -0.00000 -0.00001 2.10027 A51 2.23666 -0.00000 -0.00000 0.00000 -0.00000 2.23666 A52 1.99992 -0.00000 -0.00000 -0.00001 -0.00001 1.99992 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19006 0.00000 0.00000 0.00000 0.00001 2.19007 A55 2.12443 0.00000 0.00001 0.00000 0.00001 2.12444 A56 2.08106 -0.00000 -0.00000 -0.00000 -0.00001 2.08105 A57 2.07770 0.00000 -0.00000 0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 0.00000 2.10682 A59 2.10620 0.00000 0.00001 0.00000 0.00001 2.10621 A60 2.07014 -0.00000 -0.00001 -0.00000 -0.00001 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A65 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A66 2.09626 -0.00000 0.00000 -0.00000 0.00000 2.09626 A67 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10087 0.00000 -0.00000 0.00000 0.00000 2.10087 A70 2.10672 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07596 -0.00000 -0.00000 0.00000 -0.00000 2.07596 A72 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 -0.00001 -0.00000 -0.00001 3.14049 A74 3.14137 0.00000 -0.00001 0.00001 -0.00001 3.14136 D1 -0.00517 0.00000 -0.00011 0.00015 0.00004 -0.00513 D2 3.08531 0.00000 -0.00009 0.00012 0.00003 3.08534 D3 -0.00144 -0.00000 0.00011 -0.00016 -0.00004 -0.00148 D4 3.13067 -0.00000 0.00008 -0.00004 0.00004 3.13071 D5 -2.89536 -0.00000 -0.00014 0.00002 -0.00012 -2.89548 D6 -0.80110 -0.00000 -0.00012 0.00001 -0.00011 -0.80121 D7 1.26801 0.00000 -0.00010 0.00005 -0.00005 1.26796 D8 0.00280 -0.00000 0.00001 -0.00002 -0.00001 0.00279 D9 3.13731 0.00000 0.00000 0.00002 0.00002 3.13732 D10 -0.00505 -0.00000 -0.00000 -0.00002 -0.00002 -0.00507 D11 3.13615 0.00000 -0.00000 0.00001 0.00001 3.13616 D12 -0.00374 -0.00000 0.00001 -0.00006 -0.00005 -0.00379 D13 -3.11168 -0.00000 -0.00002 -0.00004 -0.00006 -3.11174 D14 0.00056 0.00000 -0.00001 0.00005 0.00004 0.00060 D15 -3.13408 0.00000 -0.00001 0.00001 0.00001 -3.13407 D16 0.00585 0.00000 -0.00001 0.00005 0.00005 0.00589 D17 -3.13537 0.00000 -0.00001 0.00002 0.00002 -3.13536 D18 3.11008 0.00000 0.00003 0.00003 0.00006 3.11013 D19 -0.03115 -0.00000 0.00003 -0.00000 0.00003 -0.03112 D20 1.78701 0.00000 0.00003 0.00003 0.00006 1.78707 D21 -0.32841 -0.00000 0.00004 0.00002 0.00006 -0.32836 D22 -2.40514 0.00000 0.00003 0.00002 0.00005 -2.40509 D23 -1.31361 0.00000 -0.00001 0.00006 0.00005 -1.31355 D24 2.85416 -0.00000 -0.00000 0.00005 0.00004 2.85420 D25 0.77743 0.00000 -0.00001 0.00005 0.00004 0.77747 D26 0.01059 -0.00000 0.00007 -0.00010 -0.00003 0.01056 D27 -3.08200 -0.00000 0.00005 -0.00007 -0.00002 -3.08202 D28 -0.01196 -0.00000 0.00002 -0.00002 -0.00000 -0.01197 D29 3.14072 0.00000 -0.00004 0.00002 -0.00002 3.14070 D30 1.13680 0.00000 0.00009 -0.00024 -0.00015 1.13665 D31 -0.96893 0.00000 0.00008 -0.00023 -0.00015 -0.96907 D32 -3.02039 -0.00000 0.00003 -0.00026 -0.00022 -3.02061 D33 -3.05536 0.00000 0.00009 -0.00023 -0.00014 -3.05550 D34 1.12210 0.00000 0.00007 -0.00022 -0.00014 1.12196 D35 -0.92936 -0.00000 0.00003 -0.00025 -0.00022 -0.92958 D36 -0.97035 -0.00000 0.00008 -0.00023 -0.00015 -0.97051 D37 -3.07608 0.00000 0.00006 -0.00022 -0.00015 -3.07623 D38 1.15564 -0.00000 0.00002 -0.00025 -0.00023 1.15542 D39 -0.05327 0.00000 -0.00001 -0.00001 -0.00003 -0.05329 D40 -3.13339 -0.00000 0.00000 -0.00002 -0.00002 -3.13340 D41 1.98526 0.00000 -0.00002 -0.00003 -0.00005 1.98520 D42 -1.09486 0.00000 -0.00001 -0.00004 -0.00004 -1.09490 D43 -2.18633 -0.00000 -0.00000 -0.00003 -0.00003 -2.18636 D44 1.01674 -0.00000 0.00001 -0.00004 -0.00002 1.01672 D45 0.10735 0.00000 0.00011 0.00013 0.00025 0.10759 D46 -3.02152 -0.00000 0.00008 0.00009 0.00017 -3.02135 D47 -1.94798 0.00000 0.00017 0.00016 0.00033 -1.94765 D48 1.20634 0.00000 0.00013 0.00012 0.00025 1.20659 D49 2.23461 0.00000 0.00013 0.00015 0.00028 2.23489 D50 -0.89425 0.00000 0.00009 0.00011 0.00020 -0.89405 D51 -3.10583 -0.00000 0.00002 -0.00002 -0.00000 -3.10583 D52 -0.03595 0.00000 0.00003 0.00003 0.00006 -0.03589 D53 -0.02386 -0.00000 0.00000 -0.00001 -0.00001 -0.02387 D54 3.04602 0.00000 0.00002 0.00003 0.00005 3.04607 D55 0.06234 0.00000 -0.00001 0.00001 -0.00000 0.06234 D56 -3.12474 0.00000 -0.00005 0.00003 -0.00002 -3.12476 D57 -3.01860 -0.00000 0.00000 0.00000 0.00001 -3.01859 D58 0.07751 0.00000 -0.00004 0.00003 -0.00001 0.07749 D59 -3.13985 -0.00000 0.00002 -0.00000 0.00001 -3.13984 D60 -0.06343 -0.00000 0.00003 -0.00001 0.00002 -0.06341 D61 0.07073 -0.00000 0.00000 -0.00005 -0.00004 0.07069 D62 -3.13603 -0.00000 0.00002 -0.00005 -0.00003 -3.13606 D63 -3.11150 0.00000 -0.00001 0.00001 0.00000 -3.11150 D64 0.10101 0.00000 -0.00004 0.00000 -0.00004 0.10098 D65 0.09608 0.00000 -0.00002 0.00001 -0.00001 0.09607 D66 -2.97459 0.00000 -0.00005 0.00001 -0.00004 -2.97463 D67 -0.04181 0.00000 -0.00002 0.00000 -0.00002 -0.04183 D68 3.02550 0.00000 0.00001 0.00001 0.00002 3.02552 D69 3.05053 -0.00000 0.00001 -0.00000 0.00001 3.05054 D70 -0.04451 -0.00000 0.00005 -0.00002 0.00003 -0.04448 D71 0.07924 -0.00000 -0.00006 -0.00002 -0.00008 0.07916 D72 -3.11793 -0.00000 -0.00004 -0.00006 -0.00009 -3.11803 D73 -3.07486 -0.00000 -0.00002 0.00002 -0.00001 -3.07487 D74 0.01115 -0.00000 0.00000 -0.00002 -0.00002 0.01113 D75 0.00790 0.00000 -0.00010 0.00014 0.00004 0.00793 D76 3.13769 0.00000 -0.00004 0.00009 0.00005 3.13774 D77 -3.12328 0.00000 -0.00007 0.00001 -0.00005 -3.12333 D78 0.00651 -0.00000 -0.00001 -0.00003 -0.00004 0.00647 D79 -3.06401 -0.00000 -0.00047 -0.00009 -0.00056 -3.06456 D80 0.07702 -0.00000 -0.00047 -0.00008 -0.00055 0.07647 D81 0.08997 -0.00000 -0.00053 -0.00004 -0.00057 0.08940 D82 -3.05219 -0.00000 -0.00053 -0.00003 -0.00056 -3.05276 D83 -3.13875 -0.00000 -0.00001 -0.00000 -0.00001 -3.13877 D84 0.00994 -0.00000 -0.00005 -0.00001 -0.00006 0.00988 D85 0.00340 -0.00000 -0.00002 -0.00001 -0.00002 0.00338 D86 -3.13109 -0.00000 -0.00006 -0.00001 -0.00007 -3.13116 D87 3.13905 0.00000 0.00001 0.00000 0.00001 3.13907 D88 -0.00158 0.00000 0.00001 0.00000 0.00001 -0.00156 D89 -0.00309 0.00000 0.00002 0.00000 0.00002 -0.00307 D90 3.13947 0.00000 0.00002 0.00000 0.00002 3.13949 D91 -0.00128 0.00000 0.00000 0.00000 0.00001 -0.00127 D92 -3.14038 -0.00000 -0.00001 -0.00000 -0.00001 -3.14039 D93 3.13336 0.00000 0.00004 0.00001 0.00005 3.13342 D94 -0.00574 0.00000 0.00003 0.00001 0.00004 -0.00571 D95 -0.00121 0.00000 0.00001 0.00000 0.00001 -0.00120 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13791 0.00000 0.00002 0.00000 0.00003 3.13793 D98 -0.00250 0.00000 0.00001 0.00000 0.00002 -0.00249 D99 0.00152 -0.00000 -0.00001 -0.00000 -0.00001 0.00151 D100 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D105 -3.14018 -0.00000 -0.00001 -0.00000 -0.00001 -3.14019 D106 0.00043 -0.00000 -0.00001 -0.00000 -0.00001 0.00042 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001536 0.000006 NO RMS Displacement 0.000370 0.000004 NO Predicted change in Energy=-4.441962D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185256 5.343629 7.723417 2 9 0 -0.334627 7.422869 1.452416 3 9 0 2.956358 10.171534 4.811676 4 8 0 2.720422 5.928158 5.038248 5 1 0 1.770743 5.750502 5.007108 6 7 0 5.167061 6.083697 1.617209 7 7 0 4.920840 8.146000 2.518680 8 7 0 4.750390 7.190720 3.460337 9 7 0 1.883086 7.714795 8.752349 10 7 0 -0.100746 9.168820 15.948637 11 6 0 5.167826 7.431127 1.436146 12 6 0 4.896544 5.971227 2.903283 13 6 0 4.418357 7.541571 4.817565 14 6 0 2.919581 7.320702 5.137355 15 6 0 2.016790 8.106888 4.122047 16 6 0 1.203395 7.406272 3.225575 17 6 0 0.442429 8.112393 2.304448 18 6 0 0.409939 9.510642 2.297607 19 6 0 1.250321 10.170921 3.163392 20 6 0 2.055494 9.499723 4.037630 21 6 0 2.568232 7.838271 6.474484 22 6 0 2.205078 7.114831 7.599068 23 6 0 1.745030 5.491777 9.352778 24 6 0 1.633961 6.832183 9.733879 25 6 0 1.264423 7.311070 11.075720 26 6 0 1.085404 6.428472 12.149816 27 6 0 0.734120 6.901997 13.404072 28 6 0 0.556672 8.277928 13.604302 29 6 0 0.736174 9.169579 12.537394 30 6 0 1.086982 8.685727 11.287424 31 6 0 0.194152 8.770021 14.897231 32 1 0 5.361816 7.900440 0.481264 33 1 0 4.797250 5.055635 3.467954 34 1 0 1.194017 6.323866 3.179950 35 1 0 -0.316838 10.018107 1.665214 36 1 0 2.580934 8.915142 6.605682 37 1 0 1.578779 4.609851 9.955960 38 1 0 1.225365 5.360721 12.018098 39 1 0 0.598142 6.214110 14.231459 40 1 0 0.599034 10.233989 12.694761 41 1 0 1.227794 9.367151 10.455949 42 1 0 4.677422 8.589135 4.957826 43 1 0 5.001599 6.923805 5.505590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070962 0.000000 3 F 5.690475 5.447051 0.000000 4 O 2.799681 4.942233 4.255965 0.000000 5 H 2.777716 4.457043 4.581419 0.966655 0.000000 6 N 6.835542 5.664725 5.639348 4.208770 4.810136 7 N 6.513524 5.411078 3.635905 4.013587 4.674804 8 N 5.307119 5.472023 3.732281 2.864374 3.653084 9 N 2.602391 7.634952 4.766170 4.205681 4.230591 10 N 9.354792 14.602858 11.592377 11.725931 11.614837 11 C 7.265201 5.502483 4.877973 4.606934 5.207345 12 C 5.565848 5.619380 5.004885 3.048843 3.774312 13 C 4.273368 5.824876 3.009017 2.352613 3.202143 14 C 3.337030 4.917223 2.869610 1.410200 1.949955 15 C 4.542450 3.622703 2.370894 2.466046 2.529116 16 C 5.044713 2.347314 3.638031 2.787826 2.497462 17 C 6.329986 1.343584 4.104399 4.175379 3.827181 18 C 7.067897 2.372240 3.638897 5.067902 4.830304 19 C 6.706019 3.604344 2.372214 4.865934 4.817700 20 C 5.556526 4.087706 1.364563 3.768214 3.882993 21 C 2.815980 5.815524 2.891313 2.394675 2.673568 22 C 1.775672 6.657802 4.204452 2.869072 2.961132 23 C 1.694273 8.394630 6.632424 4.444883 4.353441 24 C 2.561576 8.532695 6.093282 4.903734 4.850887 25 C 3.994583 9.755893 7.091061 6.362661 6.286477 26 C 4.688236 10.836959 8.447442 7.314232 7.207469 27 C 6.066642 12.010646 9.458197 8.653367 8.538708 28 C 6.771056 12.214495 9.308840 9.142238 9.042876 29 C 6.317603 11.272726 8.100608 8.407214 8.334605 30 C 5.007791 10.017144 6.901992 7.023141 6.966021 31 C 8.195624 13.522480 10.550471 10.566824 10.460290 32 H 8.311233 5.798333 5.449455 5.624318 6.164519 33 H 5.001442 6.000196 5.600616 2.745967 3.465773 34 H 4.752527 2.555178 4.535738 2.437164 1.999966 35 H 8.050655 2.604009 4.542859 6.109827 5.808503 36 H 3.763191 6.106024 2.222143 3.376149 3.636867 37 H 2.427034 9.158846 7.700240 5.217775 5.082232 38 H 4.400677 10.877484 8.835880 7.160690 7.042964 39 H 6.755093 12.869931 10.485929 9.439332 9.310134 40 H 7.151642 11.626025 8.228239 9.036740 8.976335 41 H 4.957035 9.342644 5.957582 6.588330 6.562379 42 H 4.938896 6.226453 2.342522 3.304106 4.063133 43 H 3.917588 6.719568 3.900291 2.532487 3.473263 6 7 8 9 10 6 N 0.000000 7 N 2.264149 0.000000 8 N 2.190031 1.352157 0.000000 9 N 8.022169 6.947842 6.041645 0.000000 10 N 15.577471 14.374498 13.542675 7.605020 0.000000 11 C 1.359542 1.320578 2.080720 8.024762 15.536724 12 C 1.319020 2.208653 1.348642 6.806801 14.331042 13 C 3.595585 2.429546 1.440629 4.684029 12.123159 14 C 4.355775 3.397589 2.486191 3.781245 11.376367 15 C 4.504633 3.317502 2.958005 4.648796 12.061504 16 C 4.477354 3.855683 3.561285 5.576952 12.910602 17 C 5.187490 4.483657 4.554567 6.618837 13.695801 18 C 5.902297 4.717981 5.057024 6.859951 13.664855 19 C 5.868299 4.241304 4.606545 6.137539 12.895428 20 C 5.216275 3.514253 3.595445 5.044231 12.109126 21 C 5.781485 4.612791 3.777065 2.381877 9.932440 22 C 6.754200 5.852266 4.859370 1.339288 8.902302 23 C 8.479368 7.989716 6.829309 2.306813 7.773860 24 C 8.883881 8.036714 7.014129 1.343305 6.862383 25 C 10.305361 9.342881 8.376188 2.437990 5.390755 26 C 11.301088 10.508056 9.461511 3.719369 4.831925 27 C 12.619458 11.728935 10.728078 4.859968 3.508604 28 C 13.029226 11.914460 11.030382 5.061417 2.592642 29 C 12.182195 10.905676 10.120414 4.214068 3.512408 30 C 10.813448 9.585438 8.770342 2.828974 4.834354 31 C 14.432780 13.264972 12.411931 6.459533 1.162523 32 H 2.151478 2.099005 3.122886 8.974790 16.452598 33 H 2.149169 3.235236 2.135613 6.594567 14.024126 34 H 4.276087 4.200793 3.671218 5.784559 13.145704 35 H 6.749447 5.627295 6.073992 7.769968 14.310281 36 H 6.292058 4.771826 4.192060 2.556561 9.723505 37 H 9.196889 8.887455 7.675489 3.343944 7.714737 38 H 11.146217 10.566610 9.434510 4.079139 5.631104 39 H 13.416831 12.633571 11.584991 5.824413 3.488188 40 H 12.680850 11.251237 10.572126 4.851571 3.494565 41 H 10.218719 8.839119 8.129214 2.462101 5.654553 42 H 4.204366 2.490995 2.050211 4.792826 11.998535 43 H 3.981541 3.228299 2.077838 4.570802 11.837704 11 12 13 14 15 11 C 0.000000 12 C 2.087437 0.000000 13 C 3.465240 2.521730 0.000000 14 C 4.331945 3.274225 1.548347 0.000000 15 C 4.195205 3.786743 2.563367 1.569704 0.000000 16 C 4.349643 3.975246 3.590087 2.570510 1.398620 17 C 4.852571 4.978186 4.738101 3.845571 2.404643 18 C 5.263458 5.746645 5.127850 4.377021 2.807326 19 C 5.082981 5.567768 4.436916 3.847948 2.401401 20 C 4.553396 4.669967 3.166351 2.589242 1.395928 21 C 5.684057 4.654071 2.501275 1.476224 2.431090 22 C 6.845402 5.531928 3.580150 2.571562 3.620677 23 C 8.840230 7.194296 5.649468 4.742818 5.854332 24 C 9.038766 7.618578 5.694404 4.797864 5.767502 25 C 10.400594 9.043021 7.011772 6.164724 7.039386 26 C 11.508875 10.011605 8.130773 7.303074 8.254067 27 C 12.773761 11.333961 9.365402 8.560967 9.447380 28 C 13.040085 11.775703 9.626088 8.842443 9.595538 29 C 12.078885 10.970608 8.706586 7.933863 8.578307 30 C 10.736618 9.600786 7.366561 6.560873 7.248601 31 C 14.412871 13.183343 10.997848 10.236389 10.948348 32 H 1.081521 3.131216 4.452236 5.289593 4.948446 33 H 3.147782 1.080287 2.853925 3.382761 4.179586 34 H 4.478620 3.729559 3.815882 2.793329 2.177997 35 H 6.068482 6.714865 6.204242 5.459502 3.890322 36 H 5.968116 5.266541 2.908640 2.193834 2.672073 37 H 9.665820 7.912090 6.562110 5.689061 6.815839 38 H 11.480735 9.845310 8.173064 7.352313 8.397345 39 H 13.641231 12.118698 10.245858 9.450733 10.382456 40 H 12.469415 11.511420 9.158961 8.425353 8.945726 41 H 10.031394 9.057306 6.730810 5.944538 6.506081 42 H 3.739479 3.335057 1.088199 2.175122 2.830203 43 H 4.104312 2.773165 1.093245 2.151261 3.496135 16 17 18 19 20 16 C 0.000000 17 C 1.387858 0.000000 18 C 2.432914 1.398643 0.000000 19 C 2.765746 2.372344 1.375426 0.000000 20 C 2.401675 2.744191 2.394923 1.364955 0.000000 21 C 3.550325 4.688643 4.990126 4.259281 2.993589 22 C 4.496192 5.668780 6.088344 5.470509 4.288814 23 C 6.442148 7.631733 8.228559 7.774807 6.664144 24 C 6.547746 7.632504 7.998157 7.380085 6.304023 25 C 7.850959 8.846073 9.089749 8.413316 7.412875 26 C 8.978423 10.009009 10.345146 9.735961 8.728185 27 C 10.201779 11.169234 11.413312 10.762149 9.809406 28 C 10.435324 11.301643 11.374641 10.633775 9.760146 29 C 9.488810 10.291604 10.250658 9.441343 8.607880 30 C 8.163575 9.024301 9.052938 8.260289 7.359355 31 C 11.794317 12.612386 12.623217 11.864273 11.042100 32 H 5.006787 5.250647 5.514793 5.408631 5.112456 33 H 4.301167 5.446281 6.361234 6.232144 5.252778 34 H 1.083408 2.128430 3.398359 3.847502 3.400562 35 H 3.401105 2.148687 1.088874 2.173448 3.394855 36 H 3.949611 4.870136 4.860798 3.898317 2.685649 37 H 7.297874 8.491450 9.167023 8.784781 7.691862 38 H 9.027359 10.126187 10.600693 10.076927 9.028196 39 H 11.086797 12.078134 12.382220 11.772162 10.808945 40 H 9.900844 10.605862 10.424002 9.553803 8.809446 41 H 7.491591 8.284816 8.200489 7.336753 6.472826 42 H 4.058167 5.020245 5.112470 4.179361 2.924113 43 H 4.456186 5.696146 6.169783 5.486505 4.179688 21 22 23 24 25 21 C 0.000000 22 C 1.385618 0.000000 23 C 3.803718 2.433402 0.000000 24 C 3.536768 2.227887 1.397949 0.000000 25 C 4.811365 3.607000 2.551341 1.471880 0.000000 26 C 6.032885 4.736461 3.022569 2.510109 1.401680 27 C 7.229091 5.992252 4.407226 3.779538 2.422763 28 C 7.421184 6.335051 5.220181 4.269767 2.798116 29 C 6.472070 5.546777 4.968480 3.758875 2.422724 30 C 5.106532 4.161949 3.791727 2.479579 1.402136 31 C 8.800402 7.748977 6.625184 5.699866 4.228233 32 H 6.612614 7.825938 9.878590 10.032395 11.374466 33 H 4.663777 5.293935 6.643600 7.240465 8.685964 34 H 3.877608 4.601790 6.252982 6.588316 7.957557 35 H 6.017008 7.071047 9.156287 8.891518 9.918975 36 H 1.084908 2.090265 4.468188 3.875705 4.928234 37 H 4.849989 3.496014 1.081324 2.234082 2.940963 38 H 6.218778 4.854334 2.718668 2.747691 2.166440 39 H 8.166384 6.883470 5.063463 4.656519 3.406749 40 H 6.950471 6.186648 5.913606 4.627115 3.406977 41 H 4.470605 3.766935 4.062394 2.666912 2.147773 42 H 2.704206 3.906689 6.124389 5.929604 7.121140 43 H 2.774217 3.498524 5.239923 5.406274 6.718840 26 27 28 29 30 26 C 0.000000 27 C 1.385924 0.000000 28 C 2.411551 1.401702 0.000000 29 C 2.790313 2.427563 1.401982 0.000000 30 C 2.416386 2.790413 2.411525 1.385498 0.000000 31 C 3.718262 2.451653 1.430119 2.454030 3.719537 32 H 12.514371 13.762682 13.980201 12.975267 11.647487 33 H 9.541342 10.892407 11.450381 10.755074 9.385508 34 H 8.971133 10.250776 10.625049 9.791295 8.445174 35 H 11.170436 12.190793 12.096820 10.955964 9.814931 36 H 6.257600 7.326772 7.313300 6.217161 4.919678 37 H 2.892023 4.225737 5.273508 5.307061 4.315949 38 H 1.084911 2.130206 3.387225 3.875097 3.407154 39 H 2.148631 1.084550 2.157404 3.409356 3.874945 40 H 3.874982 3.409332 2.157599 1.084685 2.148444 41 H 3.394892 3.874549 3.398373 2.147822 1.084213 42 H 8.324408 9.472863 9.583265 8.562722 7.277664 43 H 7.728368 8.977631 9.337031 8.525469 7.201263 31 32 33 34 35 31 C 0.000000 32 H 15.338872 0.000000 33 H 12.869093 4.163168 0.000000 34 H 12.011580 5.209514 3.830750 0.000000 35 H 13.300568 6.175221 7.350503 4.269019 0.000000 36 H 8.629459 6.802310 5.445475 4.513745 5.832824 37 H 6.606085 10.719571 7.256136 7.000015 10.078645 38 H 4.579971 12.516346 9.271268 8.890528 11.456520 39 H 2.671917 14.649374 11.611530 11.068106 13.161235 40 H 2.675445 13.315369 11.383073 10.304111 11.069614 41 H 4.598909 10.896592 8.953338 7.886880 8.949115 42 H 10.905237 4.580644 3.836626 4.519557 6.150275 43 H 10.710881 5.131026 2.771963 4.501800 7.253204 36 37 38 39 40 36 H 0.000000 37 H 5.546549 0.000000 38 H 6.615567 2.222862 0.000000 39 H 8.329437 4.670673 2.453702 0.000000 40 H 6.537903 6.331813 4.959729 4.303588 0.000000 41 H 4.106075 4.796361 4.300209 4.959094 2.481739 42 H 2.686442 7.100537 8.496281 10.405842 8.899379 43 H 3.321934 6.072550 7.688688 9.799739 9.056714 41 42 43 41 H 0.000000 42 H 6.537170 0.000000 43 H 6.687121 1.782824 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155282 0.0583002 0.0551843 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2456947502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000313 -0.000144 0.000047 Rot= 1.000000 0.000002 -0.000002 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2809 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2469 1695. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 7 cycles NFock= 7 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 -0.000003726 0.000004143 0.000004609 2 9 -0.000002119 -0.000002737 -0.000003278 3 9 -0.000006785 -0.000005760 -0.000003602 4 8 0.000002335 0.000001807 0.000002436 5 1 -0.000003295 0.000000368 -0.000000593 6 7 -0.000000197 0.000000980 -0.000007888 7 7 0.000003768 -0.000003376 -0.000000909 8 7 -0.000001015 -0.000002086 -0.000003738 9 7 0.000001200 -0.000000045 0.000000072 10 7 0.000002519 -0.000000077 -0.000000089 11 6 -0.000002799 0.000004362 -0.000002612 12 6 0.000000804 0.000005458 0.000007908 13 6 -0.000003699 -0.000003160 0.000004782 14 6 -0.000013582 0.000008530 0.000000083 15 6 0.000005992 -0.000009533 0.000001448 16 6 0.000000672 0.000004691 -0.000002797 17 6 0.000001325 0.000005890 0.000004171 18 6 -0.000000619 -0.000002413 -0.000000744 19 6 -0.000005118 -0.000004785 0.000001170 20 6 0.000010927 0.000006684 0.000004533 21 6 0.000003700 -0.000006729 -0.000006487 22 6 0.000004448 -0.000001985 0.000000336 23 6 0.000003952 -0.000000302 -0.000008245 24 6 -0.000003211 0.000001535 0.000008675 25 6 0.000000563 0.000003793 -0.000001395 26 6 0.000002227 -0.000000241 -0.000004929 27 6 -0.000000333 0.000005611 0.000004283 28 6 0.000003532 -0.000004071 -0.000004813 29 6 -0.000000667 0.000000806 0.000005620 30 6 0.000002382 -0.000008065 -0.000003930 31 6 -0.000002357 0.000000365 0.000004396 32 1 -0.000000531 0.000000063 -0.000002614 33 1 -0.000000584 0.000000387 0.000001322 34 1 -0.000002502 -0.000000678 0.000002011 35 1 -0.000001879 -0.000000378 0.000000606 36 1 -0.000002430 0.000002050 0.000000849 37 1 0.000000929 -0.000002014 0.000000428 38 1 0.000001085 -0.000001210 -0.000000259 39 1 0.000001162 -0.000000381 0.000000838 40 1 0.000000518 -0.000000335 0.000000576 41 1 0.000000407 0.000000701 -0.000000893 42 1 0.000000278 0.000001903 -0.000001631 43 1 0.000002726 0.000000235 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013582 RMS 0.000003782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009343 RMS 0.000002050 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.62D-09 DEPred=-4.44D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.44D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00323 0.00359 0.00861 0.01103 Eigenvalues --- 0.01235 0.01496 0.01532 0.01718 0.01785 Eigenvalues --- 0.01810 0.01875 0.02014 0.02046 0.02061 Eigenvalues --- 0.02063 0.02127 0.02132 0.02166 0.02172 Eigenvalues --- 0.02173 0.02184 0.02199 0.02206 0.02251 Eigenvalues --- 0.02291 0.02296 0.02364 0.02482 0.02503 Eigenvalues --- 0.02520 0.02906 0.03530 0.04484 0.04659 Eigenvalues --- 0.05519 0.06228 0.06427 0.07174 0.07735 Eigenvalues --- 0.07997 0.08252 0.09561 0.12797 0.13381 Eigenvalues --- 0.15643 0.15851 0.15885 0.15980 0.15988 Eigenvalues --- 0.16001 0.16002 0.16008 0.16039 0.16124 Eigenvalues --- 0.16417 0.17772 0.19979 0.21301 0.22037 Eigenvalues --- 0.22543 0.22947 0.23420 0.23595 0.23819 Eigenvalues --- 0.23967 0.24029 0.24443 0.24901 0.25017 Eigenvalues --- 0.25031 0.25053 0.25458 0.25846 0.26092 Eigenvalues --- 0.27600 0.28560 0.31557 0.33094 0.34176 Eigenvalues --- 0.34513 0.34584 0.34952 0.35187 0.35319 Eigenvalues --- 0.35359 0.35391 0.35458 0.35524 0.35681 Eigenvalues --- 0.35840 0.35877 0.36444 0.37086 0.39502 Eigenvalues --- 0.40339 0.40792 0.41491 0.41748 0.42357 Eigenvalues --- 0.43415 0.44027 0.44513 0.45395 0.46138 Eigenvalues --- 0.46395 0.46601 0.46677 0.47896 0.48740 Eigenvalues --- 0.49635 0.50596 0.51541 0.52128 0.53559 Eigenvalues --- 0.53672 0.54527 0.55526 0.56508 0.59143 Eigenvalues --- 0.61132 0.69023 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.43412959D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05752 -0.05752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35553 -0.00000 0.00000 0.00000 0.00000 3.35554 R2 3.20171 -0.00001 -0.00000 -0.00001 -0.00001 3.20170 R3 2.53901 0.00000 -0.00000 0.00000 0.00000 2.53901 R4 2.57865 -0.00001 0.00000 -0.00001 -0.00001 2.57864 R5 1.82671 0.00000 -0.00000 -0.00000 -0.00001 1.82671 R6 2.66489 -0.00000 0.00000 0.00002 0.00002 2.66491 R7 2.56916 0.00000 0.00000 0.00000 0.00001 2.56917 R8 2.49259 0.00001 -0.00000 0.00001 0.00001 2.49259 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54856 -0.00001 0.00000 -0.00001 -0.00001 2.54856 R12 2.72239 0.00001 -0.00000 0.00001 0.00001 2.72240 R13 2.53089 0.00000 -0.00000 0.00000 0.00000 2.53089 R14 2.53848 0.00000 -0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92595 0.00000 0.00000 0.00001 0.00001 2.92597 R19 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R20 2.06593 0.00000 -0.00000 0.00000 0.00000 2.06593 R21 2.96631 -0.00001 -0.00000 -0.00004 -0.00005 2.96626 R22 2.78966 -0.00000 0.00000 -0.00000 -0.00000 2.78966 R23 2.64301 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63793 R25 2.62267 -0.00000 0.00000 -0.00000 0.00000 2.62267 R26 2.04734 0.00000 -0.00000 -0.00000 -0.00000 2.04734 R27 2.64305 -0.00000 0.00000 -0.00000 -0.00000 2.64305 R28 2.59918 -0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 -0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 -0.00000 -0.00000 -0.00000 2.57939 R31 2.61844 0.00000 -0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R33 2.64174 0.00000 0.00000 0.00001 0.00001 2.64175 R34 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R35 2.78145 -0.00000 0.00000 -0.00000 -0.00000 2.78145 R36 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R38 2.61902 0.00000 0.00000 0.00001 0.00001 2.61902 R39 2.05018 0.00000 -0.00000 -0.00000 -0.00000 2.05018 R40 2.64883 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R41 2.04950 0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70253 0.00000 -0.00000 0.00000 0.00000 2.70254 R44 2.61821 0.00001 -0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04887 A1 1.55382 0.00000 -0.00000 0.00000 0.00000 1.55382 A2 1.89916 -0.00000 -0.00000 -0.00001 -0.00001 1.89915 A3 1.78695 -0.00000 -0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 -0.00000 0.00001 0.00001 1.78443 A5 1.91508 -0.00000 -0.00000 -0.00000 -0.00000 1.91507 A6 2.10958 0.00000 -0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01223 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15048 0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12046 0.00000 -0.00000 0.00001 0.00001 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21526 0.00000 0.00000 0.00001 0.00001 2.21527 A14 2.14185 -0.00000 -0.00000 -0.00001 -0.00002 2.14184 A15 1.96377 0.00000 -0.00000 0.00001 0.00001 1.96378 A16 1.87655 -0.00000 -0.00000 -0.00002 -0.00002 1.87652 A17 1.90957 -0.00000 0.00000 0.00001 0.00001 1.90958 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.88160 0.00000 -0.00000 0.00001 0.00001 1.88161 A20 1.91330 0.00000 -0.00000 -0.00001 -0.00001 1.91330 A21 1.83698 0.00000 -0.00000 -0.00000 -0.00000 1.83698 A22 1.94754 -0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95655 -0.00000 -0.00000 -0.00002 -0.00002 1.95653 A24 1.93017 -0.00000 0.00000 -0.00001 -0.00000 1.93016 A25 1.94706 -0.00000 -0.00000 -0.00003 -0.00003 1.94703 A26 1.84771 0.00000 0.00000 0.00006 0.00006 1.84777 A27 2.09229 0.00000 0.00000 0.00002 0.00002 2.09231 A28 2.12106 -0.00000 -0.00000 -0.00001 -0.00001 2.12105 A29 2.06825 -0.00000 -0.00000 -0.00001 -0.00001 2.06824 A30 2.08222 0.00000 0.00000 0.00001 0.00001 2.08223 A31 2.13234 -0.00000 -0.00000 -0.00001 -0.00001 2.13233 A32 2.06646 -0.00000 0.00000 0.00001 0.00001 2.06647 A33 2.06791 -0.00000 -0.00000 -0.00000 -0.00000 2.06791 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A36 2.05177 -0.00000 0.00000 -0.00001 -0.00001 2.05177 A37 2.07631 0.00000 -0.00000 0.00000 -0.00000 2.07631 A38 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A39 2.12648 0.00000 -0.00000 0.00001 0.00001 2.12649 A40 2.06603 -0.00000 -0.00000 -0.00000 -0.00000 2.06603 A41 2.10675 0.00000 -0.00000 0.00001 0.00001 2.10675 A42 2.10950 -0.00000 0.00000 -0.00000 -0.00000 2.10950 A43 2.23250 0.00000 -0.00000 0.00000 0.00000 2.23251 A44 2.04289 0.00000 -0.00000 0.00001 0.00001 2.04290 A45 2.00773 -0.00000 0.00000 -0.00001 -0.00001 2.00772 A46 1.96477 -0.00000 -0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 -0.00000 -0.00000 -0.00000 2.19020 A48 2.12706 0.00000 0.00000 0.00001 0.00001 2.12706 A49 1.94621 0.00000 0.00000 0.00001 0.00001 1.94621 A50 2.10027 -0.00000 -0.00000 -0.00001 -0.00001 2.10026 A51 2.23666 0.00000 -0.00000 -0.00000 -0.00000 2.23666 A52 1.99992 -0.00000 -0.00000 -0.00001 -0.00001 1.99991 A53 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09315 A54 2.19007 0.00000 0.00000 0.00001 0.00001 2.19007 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 -0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10621 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 -0.00000 0.00000 -0.00000 2.07013 A61 2.09065 0.00000 -0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 0.00000 -0.00000 -0.00000 -0.00000 2.09324 A66 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A67 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 0.00000 0.00000 2.09153 A69 2.10087 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07596 -0.00000 -0.00000 0.00000 0.00000 2.07596 A72 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A73 3.14049 0.00000 -0.00000 0.00000 0.00000 3.14049 A74 3.14136 0.00000 -0.00000 0.00001 0.00001 3.14137 D1 -0.00513 -0.00000 0.00000 -0.00003 -0.00003 -0.00516 D2 3.08534 0.00000 0.00000 0.00001 0.00001 3.08535 D3 -0.00148 0.00000 -0.00000 0.00003 0.00003 -0.00145 D4 3.13071 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0.00000 0.00006 0.00007 -2.40502 D23 -1.31355 -0.00000 0.00000 0.00001 0.00002 -1.31354 D24 2.85420 -0.00000 0.00000 0.00003 0.00003 2.85423 D25 0.77747 0.00000 0.00000 0.00004 0.00004 0.77751 D26 0.01056 0.00000 -0.00000 0.00003 0.00003 0.01058 D27 -3.08202 -0.00000 -0.00000 -0.00001 -0.00001 -3.08204 D28 -0.01197 0.00000 -0.00000 -0.00001 -0.00001 -0.01197 D29 3.14070 -0.00000 -0.00000 -0.00001 -0.00001 3.14069 D30 1.13665 0.00000 -0.00001 0.00013 0.00012 1.13678 D31 -0.96907 0.00000 -0.00001 0.00014 0.00013 -0.96894 D32 -3.02061 0.00000 -0.00001 0.00009 0.00008 -3.02053 D33 -3.05550 0.00000 -0.00001 0.00011 0.00010 -3.05540 D34 1.12196 0.00000 -0.00001 0.00011 0.00010 1.12206 D35 -0.92958 -0.00000 -0.00001 0.00006 0.00005 -0.92953 D36 -0.97051 0.00000 -0.00001 0.00011 0.00010 -0.97041 D37 -3.07623 0.00000 -0.00001 0.00011 0.00010 -3.07613 D38 1.15542 -0.00000 -0.00001 0.00006 0.00005 1.15546 D39 -0.05329 -0.00000 -0.00000 -0.00002 -0.00003 -0.05332 D40 -3.13340 -0.00000 -0.00000 -0.00004 -0.00004 -3.13345 D41 1.98520 0.00000 -0.00000 -0.00003 -0.00003 1.98517 D42 -1.09490 0.00000 -0.00000 -0.00005 -0.00005 -1.09496 D43 -2.18636 -0.00000 -0.00000 -0.00003 -0.00004 -2.18639 D44 1.01672 -0.00000 -0.00000 -0.00005 -0.00005 1.01666 D45 0.10759 0.00000 0.00001 0.00011 0.00013 0.10772 D46 -3.02135 0.00000 0.00001 0.00007 0.00008 -3.02127 D47 -1.94765 -0.00000 0.00002 0.00015 0.00017 -1.94748 D48 1.20659 -0.00000 0.00001 0.00011 0.00012 1.20672 D49 2.23489 0.00000 0.00002 0.00014 0.00015 2.23504 D50 -0.89405 0.00000 0.00001 0.00010 0.00011 -0.89394 D51 -3.10583 -0.00000 -0.00000 -0.00003 -0.00003 -3.10586 D52 -0.03589 0.00000 0.00000 0.00003 0.00004 -0.03585 D53 -0.02387 -0.00000 -0.00000 -0.00001 -0.00001 -0.02388 D54 3.04607 0.00000 0.00000 0.00005 0.00006 3.04613 D55 0.06234 -0.00000 -0.00000 -0.00001 -0.00001 0.06233 D56 -3.12476 0.00000 -0.00000 0.00006 0.00006 -3.12471 D57 -3.01859 -0.00000 0.00000 -0.00003 -0.00003 -3.01862 D58 0.07749 0.00000 -0.00000 0.00004 0.00004 0.07753 D59 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D60 -0.06341 -0.00000 0.00000 -0.00001 -0.00001 -0.06342 D61 0.07069 -0.00000 -0.00000 -0.00007 -0.00007 0.07062 D62 -3.13606 -0.00000 -0.00000 -0.00007 -0.00007 -3.13614 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 -0.00000 0.00001 0.00000 0.10098 D65 0.09607 0.00000 -0.00000 0.00001 0.00001 0.09608 D66 -2.97463 0.00000 -0.00000 0.00001 0.00001 -2.97462 D67 -0.04183 0.00000 -0.00000 0.00002 0.00002 -0.04181 D68 3.02552 0.00000 0.00000 0.00002 0.00002 3.02554 D69 3.05054 0.00000 0.00000 0.00002 0.00002 3.05056 D70 -0.04448 -0.00000 0.00000 -0.00004 -0.00004 -0.04452 D71 0.07916 -0.00000 -0.00000 -0.00012 -0.00012 0.07903 D72 -3.11803 -0.00000 -0.00001 -0.00007 -0.00008 -3.11811 D73 -3.07487 -0.00000 -0.00000 -0.00008 -0.00008 -3.07495 D74 0.01113 -0.00000 -0.00000 -0.00003 -0.00003 0.01110 D75 0.00793 -0.00000 0.00000 -0.00002 -0.00002 0.00792 D76 3.13774 -0.00000 0.00000 -0.00001 -0.00001 3.13773 D77 -3.12333 -0.00000 -0.00000 0.00000 0.00000 -3.12333 D78 0.00647 0.00000 -0.00000 0.00001 0.00001 0.00648 D79 -3.06456 0.00000 -0.00003 0.00004 0.00000 -3.06456 D80 0.07647 0.00000 -0.00003 0.00003 0.00000 0.07647 D81 0.08940 -0.00000 -0.00003 0.00003 -0.00000 0.08939 D82 -3.05276 -0.00000 -0.00003 0.00003 -0.00001 -3.05276 D83 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00988 -0.00000 -0.00000 -0.00000 -0.00001 0.00987 D85 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D86 -3.13116 -0.00000 -0.00000 0.00000 -0.00000 -3.13116 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 -0.00000 0.00000 3.13342 D94 -0.00571 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 -0.00000 0.00000 -0.00000 0.00000 3.13793 D98 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000645 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-2.298277D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185131 5.343627 7.723426 2 9 0 -0.334405 7.422822 1.452074 3 9 0 2.956236 10.171484 4.811673 4 8 0 2.720226 5.928127 5.038273 5 1 0 1.770546 5.750498 5.007090 6 7 0 5.167070 6.083854 1.617238 7 7 0 4.920964 8.146093 2.518887 8 7 0 4.750349 7.190740 3.460442 9 7 0 1.882980 7.714794 8.752359 10 7 0 -0.100498 9.168832 15.948743 11 6 0 5.167963 7.431305 1.436302 12 6 0 4.896468 5.971291 2.903289 13 6 0 4.418229 7.541495 4.817678 14 6 0 2.919412 7.320680 5.137348 15 6 0 2.016753 8.106839 4.121940 16 6 0 1.203440 7.406234 3.225387 17 6 0 0.442561 8.112352 2.304188 18 6 0 0.410057 9.510599 2.297354 19 6 0 1.250355 10.170873 3.163228 20 6 0 2.055469 9.499675 4.037519 21 6 0 2.568016 7.838262 6.474458 22 6 0 2.204942 7.114829 7.599069 23 6 0 1.745003 5.491778 9.352805 24 6 0 1.633918 6.832185 9.733910 25 6 0 1.264436 7.311072 11.075764 26 6 0 1.085492 6.428476 12.149873 27 6 0 0.734263 6.902005 13.404147 28 6 0 0.556799 8.277933 13.604375 29 6 0 0.736226 9.169581 12.537453 30 6 0 1.086980 8.685724 11.287466 31 6 0 0.194338 8.770028 14.897321 32 1 0 5.362060 7.900687 0.481474 33 1 0 4.797057 5.055662 3.467879 34 1 0 1.194028 6.323827 3.179805 35 1 0 -0.316664 10.018062 1.664896 36 1 0 2.580651 8.915138 6.605634 37 1 0 1.578801 4.609849 9.955998 38 1 0 1.225465 5.360727 12.018156 39 1 0 0.598341 6.214121 14.231546 40 1 0 0.599074 10.233989 12.694820 41 1 0 1.227733 9.367146 10.455979 42 1 0 4.677331 8.589039 4.958022 43 1 0 5.001401 6.923666 5.505706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071136 0.000000 3 F 5.690441 5.447051 0.000000 4 O 2.799645 4.942237 4.255953 0.000000 5 H 2.777752 4.457087 4.581394 0.966652 0.000000 6 N 6.835600 5.664480 5.639231 4.208893 4.810260 7 N 6.513511 5.411110 3.635827 4.013718 4.674951 8 N 5.307090 5.471939 3.732225 2.864462 3.653169 9 N 2.602390 7.635195 4.766153 4.205662 4.230619 10 N 9.354792 14.603310 11.592379 11.725912 11.614886 11 C 7.265234 5.502397 4.877854 4.607078 5.207503 12 C 5.565881 5.619163 5.004803 3.048943 3.774403 13 C 4.273257 5.824852 3.009037 2.352623 3.202151 14 C 3.337021 4.917214 2.869582 1.410212 1.949957 15 C 4.542510 3.622707 2.370891 2.466035 2.529121 16 C 5.044841 2.347314 3.638022 2.787830 2.497506 17 C 6.330130 1.343586 4.104397 4.175383 3.827217 18 C 7.068013 2.372243 3.638900 5.067901 4.830317 19 C 6.706081 3.604344 2.372214 4.865923 4.817691 20 C 5.556570 4.087706 1.364559 3.768205 3.882986 21 C 2.815978 5.815580 2.891279 2.394663 2.673553 22 C 1.775673 6.657979 4.204422 2.869052 2.961158 23 C 1.694266 8.394904 6.632391 4.444844 4.353484 24 C 2.561578 8.532991 6.093263 4.903711 4.850931 25 C 3.994582 9.756238 7.091049 6.362637 6.286520 26 C 4.688234 10.837330 8.447424 7.314203 7.207517 27 C 6.066643 12.011051 9.458185 8.653343 8.538760 28 C 6.771054 12.214903 9.308837 9.142215 9.042920 29 C 6.317603 11.273111 8.100613 8.407198 8.334645 30 C 5.007788 10.017494 6.901992 7.023123 6.966056 31 C 8.195624 13.522914 10.550472 10.566804 10.460338 32 H 8.311276 5.798287 5.449324 5.624473 6.164697 33 H 5.001476 5.999901 5.600539 2.746007 3.465794 34 H 4.752639 2.555181 4.535729 2.437163 2.000013 35 H 8.050783 2.604012 4.542864 6.109823 5.808512 36 H 3.763189 6.106041 2.222108 3.376142 3.636834 37 H 2.427023 9.159142 7.700207 5.217732 5.082276 38 H 4.400676 10.877845 8.835855 7.160657 7.043016 39 H 6.755093 12.870349 10.485914 9.439304 9.310188 40 H 7.151641 11.626408 8.228251 9.036727 8.976370 41 H 4.957032 9.342964 5.957590 6.588318 6.562407 42 H 4.938747 6.226494 2.342588 3.304112 4.063142 43 H 3.917420 6.719517 3.900347 2.532459 3.473235 6 7 8 9 10 6 N 0.000000 7 N 2.264148 0.000000 8 N 2.190035 1.352159 0.000000 9 N 8.022167 6.947772 6.041591 0.000000 10 N 15.577432 14.374356 13.542571 7.605022 0.000000 11 C 1.359545 1.320576 2.080726 8.024723 15.536623 12 C 1.319023 2.208649 1.348639 6.806801 14.331009 13 C 3.595594 2.429552 1.440633 4.683933 12.123025 14 C 4.355787 3.397625 2.486207 3.781246 11.376370 15 C 4.504498 3.317494 2.957932 4.648911 12.061668 16 C 4.477186 3.855713 3.561214 5.577132 12.910879 17 C 5.187262 4.483674 4.554484 6.619047 13.696166 18 C 5.902059 4.717969 5.056940 6.860139 13.665207 19 C 5.868088 4.241259 4.606461 6.137665 12.895670 20 C 5.216095 3.514184 3.595354 5.044331 12.109290 21 C 5.781488 4.612772 3.777056 2.381880 9.932445 22 C 6.754215 5.852225 4.859331 1.339289 8.902305 23 C 8.479392 7.989653 6.829240 2.306810 7.773867 24 C 8.883891 8.036640 7.014064 1.343306 6.862381 25 C 10.305354 9.342783 8.376108 2.437991 5.390755 26 C 11.301082 10.507947 9.461418 3.719368 4.831929 27 C 12.619444 11.728816 10.727982 4.859970 3.508604 28 C 13.029199 11.914334 11.030286 5.061417 2.592644 29 C 12.182167 10.905560 10.120332 4.214070 3.512407 30 C 10.813426 9.585334 8.770266 2.828974 4.834356 31 C 14.432747 13.264838 12.411833 6.459535 1.162524 32 H 2.151479 2.099009 3.122894 8.974747 16.452481 33 H 2.149177 3.235228 2.135602 6.594585 14.024128 34 H 4.276010 4.200895 3.671200 5.784705 13.145937 35 H 6.749192 5.627283 6.073907 7.770174 14.310702 36 H 6.292044 4.771792 4.192060 2.556560 9.723508 37 H 9.196917 8.887390 7.675413 3.343943 7.714750 38 H 11.146221 10.566508 9.434417 4.079140 5.631106 39 H 13.416819 12.633446 11.584888 5.824415 3.488188 40 H 12.680813 11.251118 10.572047 4.851572 3.494564 41 H 10.218695 8.839025 8.129152 2.462100 5.654554 42 H 4.204359 2.490971 2.050199 4.792671 11.998323 43 H 3.981572 3.228295 2.077850 4.570688 11.837532 11 12 13 14 15 11 C 0.000000 12 C 2.087439 0.000000 13 C 3.465249 2.521733 0.000000 14 C 4.331970 3.274236 1.548354 0.000000 15 C 4.195132 3.786613 2.563348 1.569678 0.000000 16 C 4.349586 3.975080 3.590063 2.570500 1.398618 17 C 4.852472 4.977987 4.738085 3.845560 2.404649 18 C 5.263321 5.746454 5.127849 4.377004 2.807335 19 C 5.082830 5.567602 4.436919 3.847921 2.401402 20 C 4.553252 4.669823 3.166346 2.589216 1.395930 21 C 5.684044 4.654086 2.501255 1.476222 2.431124 22 C 6.845390 5.531939 3.580059 2.571559 3.620763 23 C 8.840218 7.194298 5.649323 4.742805 5.854429 24 C 9.038734 7.618579 5.694281 4.797864 5.767625 25 C 10.400539 9.043009 7.011643 6.164724 7.039523 26 C 11.508816 10.011587 8.130623 7.303068 8.254202 27 C 12.773691 11.333940 9.365255 8.560966 9.447527 28 C 13.040001 11.775677 9.625956 8.842444 9.595692 29 C 12.078802 10.970588 8.706477 7.933870 8.578463 30 C 10.736547 9.600770 7.366454 6.560877 7.248748 31 C 14.412778 13.183314 10.997716 10.236392 10.948509 32 H 1.081521 3.131219 4.452247 5.289621 4.948391 33 H 3.147786 1.080287 2.853915 3.382748 4.179421 34 H 4.478668 3.729450 3.815863 2.793321 2.177987 35 H 6.068336 6.714664 6.204242 5.459484 3.890331 36 H 5.968077 5.266555 2.908672 2.193836 2.672090 37 H 9.665813 7.912089 6.561953 5.689045 6.815935 38 H 11.480689 9.845296 8.172904 7.352305 8.397469 39 H 13.641161 12.118674 10.245700 9.450729 10.382601 40 H 12.469323 11.511397 9.158866 8.425362 8.945884 41 H 10.031325 9.057294 6.730728 5.944547 6.506226 42 H 3.739463 3.335050 1.088200 2.175126 2.830234 43 H 4.104326 2.773194 1.093245 2.151276 3.496116 16 17 18 19 20 16 C 0.000000 17 C 1.387858 0.000000 18 C 2.432911 1.398641 0.000000 19 C 2.765736 2.372338 1.375427 0.000000 20 C 2.401668 2.744190 2.394927 1.364954 0.000000 21 C 3.550376 4.688693 4.990159 4.259289 2.993605 22 C 4.496334 5.668934 6.088473 5.470588 4.288878 23 C 6.442335 7.631957 8.228754 7.774926 6.664225 24 C 6.547954 7.632754 7.998381 7.380232 6.304132 25 C 7.851190 8.846360 9.090014 8.413494 7.413003 26 C 8.978662 10.009312 10.345425 9.736144 8.728311 27 C 10.202035 11.169563 11.413620 10.762355 9.809547 28 C 10.435583 11.301978 11.374960 10.633993 9.760297 29 C 9.489060 10.291924 10.250966 9.441558 8.608034 30 C 8.163809 9.024596 9.053218 8.260485 7.359499 31 C 11.794586 12.612738 12.623555 11.864505 11.042260 32 H 5.006761 5.250577 5.514668 5.408480 5.112314 33 H 4.300938 5.446023 6.361002 6.231956 5.252622 34 H 1.083407 2.128434 3.398359 3.847494 3.400554 35 H 3.401102 2.148685 1.088873 2.173453 3.394861 36 H 3.949629 4.870147 4.860795 3.898297 2.685650 37 H 7.298067 8.491688 9.167232 8.784907 7.691944 38 H 9.027589 10.126478 10.600958 10.077096 9.028309 39 H 11.087056 12.078470 12.382534 11.772369 10.809083 40 H 9.901091 10.606181 10.424313 9.554025 8.809606 41 H 7.491811 8.285090 8.200752 7.336942 6.472970 42 H 4.058197 5.020293 5.112538 4.179431 2.924165 43 H 4.456145 5.696114 6.169779 5.486520 4.179702 21 22 23 24 25 21 C 0.000000 22 C 1.385616 0.000000 23 C 3.803711 2.433398 0.000000 24 C 3.536772 2.227891 1.397952 0.000000 25 C 4.811369 3.607002 2.551345 1.471878 0.000000 26 C 6.032886 4.736461 3.022574 2.510106 1.401680 27 C 7.229096 5.992255 4.407234 3.779537 2.422765 28 C 7.421188 6.335052 5.220185 4.269763 2.798114 29 C 6.472077 5.546780 4.968486 3.758873 2.422725 30 C 5.106536 4.161950 3.791728 2.479575 1.402133 31 C 8.800407 7.748980 6.625190 5.699864 4.228234 32 H 6.612596 7.825927 9.878585 10.032362 11.374407 33 H 4.663796 5.293955 6.643612 7.240484 8.685977 34 H 3.877641 4.601905 6.253144 6.588492 7.957750 35 H 6.017041 7.071186 9.156509 8.891769 9.919279 36 H 1.084909 2.090260 4.468182 3.875707 4.928236 37 H 4.849982 3.496010 1.081325 2.234085 2.940970 38 H 6.218779 4.854335 2.718674 2.747690 2.166441 39 H 8.166387 6.883472 5.063470 4.656518 3.406750 40 H 6.950478 6.186650 5.913610 4.627112 3.406977 41 H 4.470611 3.766936 4.062394 2.666909 2.147771 42 H 2.704155 3.906551 6.124189 5.929418 7.120942 43 H 2.774225 3.498414 5.239713 5.406109 6.718670 26 27 28 29 30 26 C 0.000000 27 C 1.385927 0.000000 28 C 2.411551 1.401699 0.000000 29 C 2.790315 2.427563 1.401982 0.000000 30 C 2.416385 2.790413 2.411525 1.385501 0.000000 31 C 3.718264 2.451652 1.430121 2.454030 3.719539 32 H 12.514311 13.762607 13.980106 12.975171 11.647406 33 H 9.541349 10.892415 11.450387 10.755084 9.385519 34 H 8.971336 10.250993 10.625265 9.791501 8.445366 35 H 11.170761 12.191155 12.097195 10.956322 9.815253 36 H 6.257601 7.326775 7.313302 6.217164 4.919679 37 H 2.892031 4.225749 5.273516 5.307070 4.315953 38 H 1.084910 2.130209 3.387225 3.875098 3.407153 39 H 2.148634 1.084550 2.157403 3.409355 3.874945 40 H 3.874983 3.409331 2.157599 1.084684 2.148446 41 H 3.394892 3.874549 3.398372 2.147823 1.084213 42 H 8.324186 9.472640 9.583058 8.562541 7.277488 43 H 7.728163 8.977433 9.336860 8.525334 7.201132 31 32 33 34 35 31 C 0.000000 32 H 15.338766 0.000000 33 H 12.869098 4.163173 0.000000 34 H 12.011806 5.209603 3.830540 0.000000 35 H 13.300969 6.175084 7.350258 4.269018 0.000000 36 H 8.629463 6.802255 5.445504 4.513748 5.832818 37 H 6.606095 10.719574 7.256143 7.000184 10.078885 38 H 4.579972 12.516303 9.271276 8.890726 11.456828 39 H 2.671916 14.649300 11.611536 11.068328 13.161607 40 H 2.675445 13.315260 11.383082 10.304312 11.069978 41 H 4.598910 10.896509 8.953352 7.887056 8.949413 42 H 10.905029 4.580629 3.836615 4.519584 6.150346 43 H 10.710712 5.131038 2.771990 4.501745 7.253200 36 37 38 39 40 36 H 0.000000 37 H 5.546545 0.000000 38 H 6.615569 2.222872 0.000000 39 H 8.329441 4.670685 2.453704 0.000000 40 H 6.537905 6.331821 4.959730 4.303587 0.000000 41 H 4.106076 4.796364 4.300208 4.959093 2.481740 42 H 2.686453 7.100325 8.496050 10.405607 8.899218 43 H 3.322022 6.072317 7.688463 9.799524 9.056604 41 42 43 41 H 0.000000 42 H 6.537026 0.000000 43 H 6.687030 1.782821 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155383 0.0582991 0.0551837 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2450556683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000016 0.000004 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2153 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 944 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 -0.000000175 0.000003631 0.000002419 2 9 -0.000001987 -0.000001687 -0.000002084 3 9 -0.000004561 -0.000003948 -0.000003934 4 8 0.000006963 0.000005076 0.000000384 5 1 -0.000006329 -0.000000132 -0.000000920 6 7 0.000002252 0.000002225 -0.000003838 7 7 -0.000000400 -0.000000529 -0.000000063 8 7 0.000003434 -0.000000919 -0.000003594 9 7 0.000001015 0.000000383 0.000002273 10 7 0.000002226 -0.000000480 -0.000001002 11 6 -0.000002687 0.000000107 -0.000000697 12 6 -0.000004184 0.000003240 0.000004589 13 6 -0.000002289 0.000000115 0.000001233 14 6 -0.000007517 -0.000002012 0.000001585 15 6 0.000001539 -0.000002248 -0.000001445 16 6 0.000000589 0.000001347 -0.000000592 17 6 0.000000542 0.000005041 0.000004134 18 6 0.000000303 -0.000002332 -0.000000487 19 6 -0.000004835 -0.000003818 -0.000001461 20 6 0.000007078 0.000004229 0.000007214 21 6 0.000002384 -0.000001844 -0.000003016 22 6 0.000000940 -0.000003631 -0.000000987 23 6 0.000001003 -0.000000409 -0.000003785 24 6 -0.000000838 0.000001108 0.000003777 25 6 0.000000932 0.000002096 -0.000001218 26 6 0.000001184 0.000000947 -0.000001696 27 6 0.000000685 0.000003135 0.000000771 28 6 0.000002508 -0.000002088 -0.000003020 29 6 0.000000061 -0.000001061 0.000003250 30 6 0.000001467 -0.000004637 -0.000002014 31 6 -0.000001405 0.000000532 0.000004511 32 1 -0.000000541 0.000000400 -0.000001779 33 1 -0.000000470 -0.000000896 0.000000334 34 1 -0.000001359 -0.000000789 -0.000000054 35 1 -0.000001486 0.000000171 0.000000310 36 1 -0.000001212 0.000001057 0.000000873 37 1 0.000000746 -0.000001305 0.000000507 38 1 0.000001204 -0.000001423 -0.000000394 39 1 0.000001121 -0.000000588 0.000001117 40 1 0.000000428 0.000000238 0.000000646 41 1 0.000000488 0.000000421 -0.000000643 42 1 -0.000000414 0.000001785 -0.000001177 43 1 0.000001598 -0.000000510 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007517 RMS 0.000002503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006788 RMS 0.000001281 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.87D-09 DEPred=-2.30D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.33D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00338 0.00360 0.00758 0.01094 Eigenvalues --- 0.01259 0.01487 0.01532 0.01720 0.01785 Eigenvalues --- 0.01810 0.01861 0.02015 0.02041 0.02061 Eigenvalues --- 0.02063 0.02080 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02184 0.02199 0.02206 0.02228 Eigenvalues --- 0.02280 0.02298 0.02389 0.02474 0.02499 Eigenvalues --- 0.02508 0.03158 0.03607 0.04540 0.04788 Eigenvalues --- 0.05546 0.06179 0.06390 0.07217 0.07691 Eigenvalues --- 0.08156 0.08271 0.09488 0.12749 0.13409 Eigenvalues --- 0.15641 0.15798 0.15935 0.15986 0.15988 Eigenvalues --- 0.16002 0.16005 0.16011 0.16077 0.16142 Eigenvalues --- 0.16394 0.17497 0.19342 0.21758 0.22053 Eigenvalues --- 0.22507 0.22960 0.23471 0.23603 0.23829 Eigenvalues --- 0.23939 0.24116 0.24498 0.24867 0.25017 Eigenvalues --- 0.25026 0.25055 0.25402 0.25845 0.26262 Eigenvalues --- 0.27294 0.28094 0.31675 0.33053 0.34084 Eigenvalues --- 0.34345 0.34604 0.34954 0.35174 0.35319 Eigenvalues --- 0.35360 0.35413 0.35457 0.35526 0.35664 Eigenvalues --- 0.35829 0.35886 0.36482 0.36647 0.39504 Eigenvalues --- 0.39963 0.40908 0.41543 0.41766 0.42352 Eigenvalues --- 0.43509 0.44184 0.44526 0.45379 0.45988 Eigenvalues --- 0.46405 0.46559 0.46625 0.47827 0.48757 Eigenvalues --- 0.49134 0.50497 0.51538 0.51998 0.52169 Eigenvalues --- 0.53662 0.54315 0.55394 0.56609 0.59877 Eigenvalues --- 0.62447 0.65652 1.26680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.74477338D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.60317198D-04 Quartic linear search produced a step of 0.23819. Iteration 1 RMS(Cart)= 0.00008624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35554 -0.00000 0.00000 -0.00001 -0.00001 3.35553 R2 3.20170 -0.00000 -0.00000 -0.00001 -0.00001 3.20169 R3 2.53901 0.00000 0.00000 0.00000 0.00001 2.53902 R4 2.57864 -0.00001 -0.00000 -0.00001 -0.00002 2.57863 R5 1.82671 0.00001 -0.00000 0.00001 0.00000 1.82671 R6 2.66491 -0.00000 0.00001 -0.00001 -0.00000 2.66491 R7 2.56917 -0.00000 0.00000 -0.00000 0.00000 2.56917 R8 2.49259 0.00000 0.00000 0.00001 0.00001 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 -0.00000 0.00000 -0.00000 2.49553 R11 2.54856 -0.00000 -0.00000 -0.00001 -0.00001 2.54855 R12 2.72240 0.00000 0.00000 0.00001 0.00001 2.72241 R13 2.53089 0.00000 0.00000 0.00000 0.00000 2.53089 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.92597 0.00000 0.00000 0.00000 0.00001 2.92597 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06593 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96626 -0.00000 -0.00001 -0.00001 -0.00002 2.96624 R22 2.78966 -0.00000 -0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 -0.00000 0.00000 -0.00000 2.64300 R24 2.63793 -0.00000 0.00000 -0.00000 0.00000 2.63793 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R27 2.64305 -0.00000 -0.00000 -0.00001 -0.00001 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 -0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 -0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78145 -0.00000 -0.00000 -0.00000 -0.00001 2.78144 R36 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64965 -0.00000 -0.00000 -0.00000 -0.00001 2.64964 R38 2.61902 0.00000 0.00000 0.00000 0.00001 2.61903 R39 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R40 2.64883 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70254 0.00000 0.00000 0.00001 0.00001 2.70254 R44 2.61822 0.00000 0.00000 0.00000 0.00001 2.61822 R45 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55382 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89915 -0.00000 -0.00000 -0.00001 -0.00001 1.89914 A3 1.78695 0.00000 -0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A5 1.91507 0.00000 -0.00000 0.00000 0.00000 1.91507 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00001 -0.00001 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96001 A9 2.01222 -0.00000 -0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00001 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 -0.00000 -0.00000 -0.00000 2.14183 A15 1.96378 0.00000 0.00000 0.00000 0.00001 1.96378 A16 1.87652 -0.00000 -0.00001 -0.00001 -0.00001 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91893 -0.00000 -0.00000 -0.00000 -0.00000 1.91893 A19 1.88161 0.00000 0.00000 0.00001 0.00001 1.88162 A20 1.91330 0.00000 -0.00000 0.00000 -0.00000 1.91330 A21 1.83698 0.00000 -0.00000 0.00000 0.00000 1.83698 A22 1.94754 -0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95653 0.00000 -0.00001 -0.00000 -0.00001 1.95652 A24 1.93016 -0.00000 -0.00000 -0.00001 -0.00001 1.93015 A25 1.94703 -0.00000 -0.00001 -0.00001 -0.00002 1.94701 A26 1.84777 0.00000 0.00001 0.00002 0.00003 1.84780 A27 2.09231 0.00000 0.00000 0.00001 0.00001 2.09232 A28 2.12105 -0.00000 -0.00000 -0.00001 -0.00001 2.12104 A29 2.06824 0.00000 -0.00000 -0.00000 -0.00000 2.06823 A30 2.08223 0.00000 0.00000 0.00000 0.00001 2.08224 A31 2.13233 0.00000 -0.00000 0.00000 -0.00000 2.13233 A32 2.06647 -0.00000 0.00000 -0.00001 -0.00000 2.06647 A33 2.06791 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 0.00000 -0.00000 0.00000 -0.00000 2.12307 A36 2.05177 -0.00000 -0.00000 -0.00001 -0.00001 2.05176 A37 2.07631 0.00000 -0.00000 0.00000 0.00000 2.07632 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12649 0.00000 0.00000 0.00001 0.00001 2.12650 A40 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 A41 2.10675 0.00000 0.00000 0.00001 0.00001 2.10676 A42 2.10950 -0.00000 -0.00000 -0.00001 -0.00001 2.10949 A43 2.23251 0.00000 0.00000 0.00000 0.00001 2.23251 A44 2.04290 0.00000 0.00000 0.00000 0.00001 2.04290 A45 2.00772 -0.00000 -0.00000 -0.00001 -0.00001 2.00771 A46 1.96476 -0.00000 -0.00000 -0.00000 -0.00000 1.96476 A47 2.19020 0.00000 -0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94622 A50 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 -0.00000 0.00000 0.00000 2.23666 A52 1.99991 -0.00000 -0.00000 -0.00001 -0.00001 1.99990 A53 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19007 0.00000 0.00000 0.00001 0.00001 2.19008 A55 2.12444 0.00000 -0.00000 0.00000 -0.00000 2.12444 A56 2.08105 0.00000 -0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 -0.00000 0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 -0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 -0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A63 2.09180 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1.26803 D8 0.00278 0.00000 -0.00000 0.00001 0.00001 0.00279 D9 3.13731 0.00000 -0.00000 0.00001 0.00000 3.13732 D10 -0.00504 -0.00000 0.00001 -0.00003 -0.00002 -0.00506 D11 3.13616 -0.00000 -0.00000 -0.00000 -0.00000 3.13616 D12 -0.00375 -0.00000 0.00001 -0.00002 -0.00001 -0.00377 D13 -3.11172 0.00000 0.00000 0.00000 0.00000 -3.11172 D14 0.00058 -0.00000 -0.00000 0.00001 0.00000 0.00058 D15 -3.13409 0.00000 -0.00000 0.00001 0.00001 -3.13408 D16 0.00585 0.00000 -0.00001 0.00003 0.00002 0.00587 D17 -3.13537 0.00000 -0.00000 0.00001 0.00001 -3.13536 D18 3.11011 0.00000 -0.00001 0.00001 0.00000 3.11011 D19 -0.03111 -0.00000 0.00000 -0.00002 -0.00001 -0.03112 D20 1.78711 -0.00000 0.00001 0.00000 0.00001 1.78712 D21 -0.32830 -0.00000 0.00001 0.00001 0.00002 -0.32828 D22 -2.40502 0.00000 0.00002 0.00001 0.00003 -2.40500 D23 -1.31354 0.00000 0.00000 0.00003 0.00003 -1.31351 D24 2.85423 0.00000 0.00001 0.00003 0.00004 2.85427 D25 0.77751 0.00000 0.00001 0.00004 0.00005 0.77756 D26 0.01058 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D44 1.01666 -0.00000 -0.00001 -0.00005 -0.00006 1.01660 D45 0.10772 0.00000 0.00003 -0.00001 0.00002 0.10774 D46 -3.02127 0.00000 0.00002 -0.00001 0.00001 -3.02126 D47 -1.94748 -0.00000 0.00004 -0.00000 0.00004 -1.94745 D48 1.20672 -0.00000 0.00003 -0.00001 0.00002 1.20674 D49 2.23504 0.00000 0.00004 0.00000 0.00004 2.23508 D50 -0.89394 0.00000 0.00003 0.00000 0.00003 -0.89392 D51 -3.10586 -0.00000 -0.00001 -0.00001 -0.00002 -3.10588 D52 -0.03585 0.00000 0.00001 0.00000 0.00001 -0.03584 D53 -0.02388 -0.00000 -0.00000 -0.00001 -0.00001 -0.02389 D54 3.04613 0.00000 0.00001 0.00001 0.00002 3.04615 D55 0.06233 0.00000 -0.00000 0.00004 0.00004 0.06237 D56 -3.12471 0.00000 0.00001 0.00002 0.00003 -3.12467 D57 -3.01862 0.00000 -0.00001 0.00004 0.00003 -3.01859 D58 0.07753 0.00000 0.00001 0.00001 0.00002 0.07755 D59 -3.13985 -0.00000 -0.00000 -0.00001 -0.00002 -3.13987 D60 -0.06342 -0.00000 -0.00000 0.00000 -0.00000 -0.06343 D61 0.07062 -0.00000 -0.00002 -0.00003 -0.00005 0.07058 D62 -3.13614 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-0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D104 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-8.533144D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185081 5.343637 7.723418 2 9 0 -0.334268 7.422764 1.451892 3 9 0 2.956100 10.171494 4.811696 4 8 0 2.720195 5.928143 5.038276 5 1 0 1.770516 5.750507 5.007040 6 7 0 5.167131 6.083854 1.617311 7 7 0 4.920979 8.146107 2.518913 8 7 0 4.750345 7.190771 3.460482 9 7 0 1.882970 7.714794 8.752373 10 7 0 -0.100373 9.168836 15.948793 11 6 0 5.168019 7.431302 1.436348 12 6 0 4.896476 5.971314 2.903356 13 6 0 4.418175 7.541546 4.817705 14 6 0 2.919351 7.320702 5.137342 15 6 0 2.016721 8.106827 4.121901 16 6 0 1.203482 7.406213 3.225289 17 6 0 0.442610 8.112316 2.304072 18 6 0 0.410036 9.510557 2.297273 19 6 0 1.250260 10.170841 3.163209 20 6 0 2.055383 9.499668 4.037512 21 6 0 2.567944 7.838273 6.474450 22 6 0 2.204907 7.114835 7.599072 23 6 0 1.744965 5.491777 9.352796 24 6 0 1.633902 6.832181 9.733921 25 6 0 1.264445 7.311066 11.075780 26 6 0 1.085424 6.428461 12.149867 27 6 0 0.734221 6.901990 13.404152 28 6 0 0.556861 8.277924 13.604408 29 6 0 0.736364 9.169581 12.537508 30 6 0 1.087091 8.685724 11.287511 31 6 0 0.194426 8.770021 14.897365 32 1 0 5.362147 7.900664 0.481516 33 1 0 4.797048 5.055698 3.467966 34 1 0 1.194103 6.323805 3.179693 35 1 0 -0.316685 10.018003 1.664801 36 1 0 2.580543 8.915150 6.605631 37 1 0 1.578764 4.609840 9.955980 38 1 0 1.225310 5.360703 12.018125 39 1 0 0.598238 6.214099 14.231535 40 1 0 0.599291 10.233997 12.694898 41 1 0 1.227902 9.367155 10.456039 42 1 0 4.677244 8.589103 4.958021 43 1 0 5.001355 6.923755 5.505763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071204 0.000000 3 F 5.690412 5.447047 0.000000 4 O 2.799640 4.942245 4.255938 0.000000 5 H 2.777790 4.457088 4.581363 0.966654 0.000000 6 N 6.835576 5.664401 5.639286 4.208889 4.810237 7 N 6.513513 5.411042 3.635904 4.013728 4.674943 8 N 5.307081 5.471887 3.732265 2.864468 3.653161 9 N 2.602385 7.635342 4.766121 4.205661 4.230673 10 N 9.354797 14.603547 11.592336 11.725914 11.614953 11 C 7.265226 5.502315 4.877931 4.607083 5.207489 12 C 5.565846 5.619087 5.004830 3.048926 3.774370 13 C 4.273252 5.824819 3.009041 2.352627 3.202150 14 C 3.337024 4.917214 2.869566 1.410211 1.949952 15 C 4.542521 3.622711 2.370885 2.466026 2.529098 16 C 5.044890 2.347315 3.638012 2.787835 2.497504 17 C 6.330173 1.343589 4.104391 4.175389 3.827207 18 C 7.068031 2.372243 3.638901 5.067901 4.830292 19 C 6.706064 3.604339 2.372214 4.865909 4.817648 20 C 5.556556 4.087713 1.364551 3.768195 3.882956 21 C 2.815975 5.815632 2.891251 2.394655 2.673565 22 C 1.775668 6.658081 4.204392 2.869047 2.961202 23 C 1.694261 8.395011 6.632359 4.444836 4.353526 24 C 2.561578 8.533140 6.093234 4.903712 4.850988 25 C 3.994581 9.756412 7.091014 6.362636 6.286577 26 C 4.688234 10.837474 8.447394 7.314200 7.207562 27 C 6.066646 12.011219 9.458155 8.653343 8.538811 28 C 6.771054 12.215115 9.308798 9.142215 9.042982 29 C 6.317602 11.273354 8.100569 8.407199 8.334716 30 C 5.007783 10.017721 6.901947 7.023120 6.966124 31 C 8.195628 13.523141 10.550435 10.566807 10.460403 32 H 8.311274 5.798203 5.449421 5.624483 6.164686 33 H 5.001416 5.999830 5.600542 2.745971 3.465748 34 H 4.752705 2.555175 4.535722 2.437178 2.000031 35 H 8.050800 2.604017 4.542866 6.109822 5.808485 36 H 3.763183 6.106093 2.222081 3.376139 3.636840 37 H 2.427017 9.159244 7.700176 5.217720 5.082312 38 H 4.400677 10.877944 8.835834 7.160654 7.043047 39 H 6.755098 12.870497 10.485888 9.439305 9.310234 40 H 7.151640 11.626682 8.228203 9.036728 8.976447 41 H 4.957026 9.343217 5.957536 6.588315 6.562482 42 H 4.938760 6.226439 2.342586 3.304118 4.063139 43 H 3.917418 6.719505 3.900334 2.532485 3.473263 6 7 8 9 10 6 N 0.000000 7 N 2.264148 0.000000 8 N 2.190035 1.352160 0.000000 9 N 8.022144 6.947774 6.041569 0.000000 10 N 15.577390 14.374339 13.542530 7.605021 0.000000 11 C 1.359545 1.320576 2.080727 8.024720 15.536603 12 C 1.319027 2.208647 1.348636 6.806757 14.330947 13 C 3.595597 2.429558 1.440636 4.683898 12.122973 14 C 4.355792 3.397643 2.486218 3.781249 11.376370 15 C 4.504495 3.317503 2.957927 4.648963 12.061730 16 C 4.477135 3.855670 3.561175 5.577238 12.911019 17 C 5.187234 4.483646 4.554460 6.619158 13.696330 18 C 5.902084 4.717992 5.056950 6.860220 13.665331 19 C 5.868146 4.241325 4.606493 6.137691 12.895712 20 C 5.216142 3.514244 3.595384 5.044345 12.109307 21 C 5.781484 4.612788 3.777054 2.381884 9.932446 22 C 6.754195 5.852229 4.859315 1.339291 8.902307 23 C 8.479358 7.989649 6.829221 2.306808 7.773880 24 C 8.883865 8.036642 7.014046 1.343308 6.862383 25 C 10.305321 9.342778 8.376081 2.437988 5.390760 26 C 11.301054 10.507953 9.461405 3.719368 4.831936 27 C 12.619416 11.728819 10.727964 4.859971 3.508609 28 C 13.029161 11.914323 11.030251 5.061415 2.592647 29 C 12.182123 10.905538 10.120284 4.214067 3.512405 30 C 10.813382 9.585311 8.770216 2.828966 4.834358 31 C 14.432710 13.264827 12.411797 6.459536 1.162523 32 H 2.151478 2.099013 3.122897 8.974759 16.452478 33 H 2.149184 3.235226 2.135597 6.594513 14.024039 34 H 4.275929 4.200836 3.671148 5.784821 13.146094 35 H 6.749224 5.627310 6.073920 7.770260 14.310846 36 H 6.292059 4.771827 4.192074 2.556553 9.723494 37 H 9.196875 8.887382 7.675391 3.343943 7.714775 38 H 11.146203 10.566527 9.434420 4.079142 5.631115 39 H 13.416795 12.633458 11.584881 5.824417 3.488195 40 H 12.680764 11.251086 10.571987 4.851568 3.494557 41 H 10.218645 8.838991 8.129088 2.462090 5.654554 42 H 4.204355 2.490964 2.050195 4.792650 11.998283 43 H 3.981579 3.228294 2.077854 4.570617 11.837436 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521731 0.000000 14 C 4.331985 3.274227 1.548358 0.000000 15 C 4.195141 3.786589 2.563331 1.569668 0.000000 16 C 4.349539 3.975019 3.590035 2.570499 1.398617 17 C 4.852444 4.977946 4.738063 3.845558 2.404653 18 C 5.263354 5.746453 5.127842 4.376999 2.807340 19 C 5.082908 5.567624 4.436917 3.847903 2.401396 20 C 4.553317 4.669839 3.166343 2.589201 1.395930 21 C 5.684056 4.654064 2.501241 1.476220 2.431143 22 C 6.845389 5.531901 3.580034 2.571561 3.620799 23 C 8.840204 7.194251 5.649306 4.742805 5.854452 24 C 9.038730 7.618536 5.694256 4.797871 5.767672 25 C 10.400528 9.042958 7.011607 6.164726 7.039573 26 C 11.508812 10.011547 8.130609 7.303074 8.254240 27 C 12.773686 11.333897 9.365235 8.560973 9.447572 28 C 13.039985 11.775619 9.625910 8.842445 9.595749 29 C 12.078780 10.970521 8.706412 7.933867 8.578532 30 C 10.736524 9.600702 7.366387 6.560872 7.248814 31 C 14.412764 13.183257 10.997670 10.236395 10.948571 32 H 1.081522 3.131222 4.452256 5.289643 4.948412 33 H 3.147790 1.080288 2.853906 3.382722 4.179383 34 H 4.478594 3.729367 3.815837 2.793327 2.177986 35 H 6.068376 6.714667 6.204236 5.459479 3.890336 36 H 5.968109 5.266550 2.908670 2.193839 2.672115 37 H 9.665792 7.912037 6.561938 5.689044 6.815953 38 H 11.480695 9.845269 8.172914 7.352316 8.397494 39 H 13.641161 12.118639 10.245693 9.450739 10.382640 40 H 12.469295 11.511322 9.158785 8.425355 8.945962 41 H 10.031295 9.057218 6.730640 5.944536 6.506303 42 H 3.739457 3.335045 1.088202 2.175129 2.830207 43 H 4.104329 2.773204 1.093247 2.151288 3.496109 16 17 18 19 20 16 C 0.000000 17 C 1.387858 0.000000 18 C 2.432907 1.398638 0.000000 19 C 2.765721 2.372328 1.375426 0.000000 20 C 2.401666 2.744194 2.394936 1.364955 0.000000 21 C 3.550419 4.688731 4.990181 4.259282 2.993596 22 C 4.496412 5.669010 6.088523 5.470594 4.288880 23 C 6.442407 7.632029 8.228793 7.774919 6.664217 24 C 6.548057 7.632861 7.998454 7.380249 6.304141 25 C 7.851304 8.846483 9.090102 8.413518 7.413013 26 C 8.978754 10.009408 10.345486 9.736150 8.728312 27 C 10.202141 11.169677 11.413696 10.762369 9.809553 28 C 10.435713 11.302126 11.375071 10.634029 9.760313 29 C 9.489209 10.292100 10.251106 9.441615 8.608060 30 C 8.163952 9.024762 9.053349 8.260538 7.359522 31 C 11.794724 12.612898 12.623675 11.864548 11.042279 32 H 5.006722 5.250557 5.514720 5.408585 5.112398 33 H 4.300875 5.445979 6.360988 6.231955 5.252617 34 H 1.083408 2.128432 3.398354 3.847481 3.400553 35 H 3.401100 2.148684 1.088874 2.173454 3.394869 36 H 3.949671 4.870186 4.860819 3.898292 2.685645 37 H 7.298132 8.491753 9.167265 8.784896 7.691934 38 H 9.027655 10.126540 10.600987 10.077083 9.028302 39 H 11.087150 12.078568 12.382595 11.772374 10.809085 40 H 9.901257 10.606382 10.424480 9.554101 8.809640 41 H 7.491972 8.285281 8.200911 7.337015 6.473003 42 H 4.058153 5.020248 5.112506 4.179409 2.924144 43 H 4.456137 5.696109 6.169778 5.486514 4.179694 21 22 23 24 25 21 C 0.000000 22 C 1.385616 0.000000 23 C 3.803711 2.433396 0.000000 24 C 3.536778 2.227896 1.397954 0.000000 25 C 4.811371 3.607003 2.551350 1.471875 0.000000 26 C 6.032893 4.736464 3.022578 2.510103 1.401679 27 C 7.229103 5.992259 4.407243 3.779536 2.422766 28 C 7.421189 6.335053 5.220193 4.269761 2.798115 29 C 6.472074 5.546779 4.968492 3.758872 2.422725 30 C 5.106530 4.161945 3.791731 2.479570 1.402130 31 C 8.800411 7.748984 6.625202 5.699865 4.228238 32 H 6.612619 7.825937 9.878580 10.032370 11.374410 33 H 4.663752 5.293891 6.643539 7.240413 8.685897 34 H 3.877690 4.601996 6.253233 6.588609 7.957878 35 H 6.017062 7.071236 9.156550 8.891847 9.919375 36 H 1.084911 2.090254 4.468176 3.875704 4.928228 37 H 4.849980 3.496008 1.081326 2.234089 2.940982 38 H 6.218791 4.854341 2.718677 2.747688 2.166441 39 H 8.166397 6.883479 5.063479 4.656518 3.406752 40 H 6.950471 6.186648 5.913617 4.627111 3.406977 41 H 4.470598 3.766928 4.062396 2.666905 2.147770 42 H 2.704155 3.906542 6.124193 5.929412 7.120924 43 H 2.774200 3.498367 5.239685 5.406056 6.718600 26 27 28 29 30 26 C 0.000000 27 C 1.385930 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790314 2.427560 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718269 2.451653 1.430124 2.454031 3.719543 32 H 12.514318 13.762615 13.980107 12.975167 11.647401 33 H 9.541281 10.892344 11.450301 10.754989 9.385423 34 H 8.971443 10.251114 10.625410 9.791664 8.445521 35 H 11.170826 12.191239 12.097321 10.956482 9.815401 36 H 6.257600 7.326773 7.313291 6.217146 4.919658 37 H 2.892042 4.225765 5.273533 5.307087 4.315965 38 H 1.084911 2.130212 3.387225 3.875098 3.407150 39 H 2.148637 1.084550 2.157400 3.409352 3.874944 40 H 3.874982 3.409328 2.157598 1.084684 2.148449 41 H 3.394890 3.874548 3.398374 2.147826 1.084214 42 H 8.324194 9.472640 9.583027 8.562484 7.277430 43 H 7.728127 8.977385 9.336774 8.525217 7.201014 31 32 33 34 35 31 C 0.000000 32 H 15.338768 0.000000 33 H 12.869013 4.163177 0.000000 34 H 12.011959 5.209533 3.830459 0.000000 35 H 13.301107 6.175145 7.350247 4.269013 0.000000 36 H 8.629453 6.802300 5.445476 4.513794 5.832840 37 H 6.606117 10.719561 7.256065 7.000265 10.078919 38 H 4.579977 12.516317 9.271223 8.890806 11.456855 39 H 2.671915 14.649312 11.611473 11.068437 13.161671 40 H 2.675444 13.315252 11.382979 10.304490 11.070172 41 H 4.598914 10.896499 8.953248 7.887227 8.949594 42 H 10.904997 4.580626 3.836609 4.519546 6.150315 43 H 10.710623 5.131041 2.772002 4.501745 7.253200 36 37 38 39 40 36 H 0.000000 37 H 5.546539 0.000000 38 H 6.615576 2.222874 0.000000 39 H 8.329443 4.670701 2.453708 0.000000 40 H 6.537881 6.331839 4.959729 4.303584 0.000000 41 H 4.106043 4.796375 4.300207 4.959093 2.481744 42 H 2.686463 7.100332 8.496088 10.405624 8.899137 43 H 3.322001 6.072295 7.688466 9.799497 9.056463 41 42 43 41 H 0.000000 42 H 6.536936 0.000000 43 H 6.686882 1.782822 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155410 0.0582986 0.0551835 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2440874148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000053 -0.000035 0.000016 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3201 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 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 0.000000250 0.000001587 -0.000000102 2 9 -0.000001398 -0.000000556 -0.000000181 3 9 -0.000002367 -0.000000293 -0.000001078 4 8 0.000004052 0.000003628 -0.000000284 5 1 -0.000004197 -0.000000518 -0.000000597 6 7 -0.000000433 0.000001785 -0.000001236 7 7 0.000000510 0.000000881 0.000000808 8 7 -0.000000356 0.000000366 -0.000001930 9 7 -0.000000167 0.000000682 0.000002141 10 7 0.000001571 -0.000000688 -0.000000686 11 6 -0.000001917 -0.000001464 -0.000000473 12 6 -0.000000559 0.000001014 0.000001553 13 6 -0.000000128 0.000001335 -0.000000514 14 6 -0.000002566 -0.000004502 0.000001041 15 6 -0.000001238 0.000000865 -0.000002163 16 6 -0.000000061 -0.000001010 0.000001160 17 6 0.000000253 0.000002122 0.000001962 18 6 -0.000000724 -0.000000839 0.000000419 19 6 -0.000002608 -0.000001598 -0.000000737 20 6 0.000002742 0.000001076 0.000001652 21 6 0.000000654 0.000000990 0.000000947 22 6 0.000000823 -0.000002625 -0.000001310 23 6 0.000000642 -0.000000826 -0.000000038 24 6 0.000000688 0.000000910 -0.000000819 25 6 0.000000970 0.000000164 -0.000000354 26 6 0.000000561 0.000000630 0.000000929 27 6 0.000001335 0.000000171 -0.000001059 28 6 0.000001265 -0.000000333 -0.000000610 29 6 0.000000694 -0.000001306 0.000000645 30 6 0.000000459 -0.000000438 0.000000111 31 6 0.000000349 0.000000251 0.000002159 32 1 -0.000000876 0.000000567 -0.000000826 33 1 -0.000000198 -0.000000442 -0.000000703 34 1 -0.000000357 -0.000000692 -0.000000438 35 1 -0.000000870 0.000000281 0.000000100 36 1 -0.000000487 -0.000000003 0.000000467 37 1 0.000000753 -0.000000480 0.000000371 38 1 0.000001164 -0.000000881 -0.000000180 39 1 0.000001229 -0.000000550 0.000000657 40 1 0.000000473 0.000000175 0.000000403 41 1 0.000000393 0.000000012 -0.000000058 42 1 -0.000000835 0.000000832 -0.000000365 43 1 0.000000512 -0.000000275 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004502 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004166 RMS 0.000000599 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.89D-10 DEPred=-8.53D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.90D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00072 0.00322 0.00373 0.00702 0.01072 Eigenvalues --- 0.01251 0.01494 0.01530 0.01707 0.01785 Eigenvalues --- 0.01810 0.01862 0.02015 0.02039 0.02061 Eigenvalues --- 0.02063 0.02118 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02199 0.02205 0.02215 0.02219 Eigenvalues --- 0.02289 0.02312 0.02380 0.02471 0.02506 Eigenvalues --- 0.02509 0.03244 0.03693 0.04574 0.04814 Eigenvalues --- 0.05556 0.06257 0.06388 0.07229 0.07647 Eigenvalues --- 0.07984 0.08230 0.09488 0.12736 0.13063 Eigenvalues --- 0.15649 0.15781 0.15949 0.15984 0.15988 Eigenvalues --- 0.16002 0.16005 0.16013 0.16028 0.16184 Eigenvalues --- 0.16382 0.16965 0.19231 0.21519 0.22055 Eigenvalues --- 0.22527 0.22977 0.23588 0.23669 0.23819 Eigenvalues --- 0.23882 0.24108 0.24380 0.24880 0.25021 Eigenvalues --- 0.25033 0.25056 0.25411 0.25846 0.26307 Eigenvalues --- 0.27351 0.28062 0.31730 0.33047 0.34178 Eigenvalues --- 0.34449 0.34722 0.34954 0.35181 0.35316 Eigenvalues --- 0.35361 0.35404 0.35454 0.35527 0.35654 Eigenvalues --- 0.35818 0.35885 0.36508 0.36992 0.39620 Eigenvalues --- 0.39992 0.41025 0.41365 0.41680 0.42360 Eigenvalues --- 0.43460 0.43896 0.44586 0.45399 0.45783 Eigenvalues --- 0.46387 0.46510 0.46652 0.47340 0.48762 Eigenvalues --- 0.49051 0.50768 0.51616 0.52084 0.52140 Eigenvalues --- 0.53705 0.54475 0.55271 0.56639 0.59714 Eigenvalues --- 0.60530 0.66219 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.39154622D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24767297D-04 Quartic linear search produced a step of 0.21304. Iteration 1 RMS(Cart)= 0.00007424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35553 -0.00000 -0.00000 -0.00000 -0.00001 3.35552 R2 3.20169 0.00000 -0.00000 0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57863 -0.00000 -0.00000 -0.00000 -0.00001 2.57862 R5 1.82671 0.00000 0.00000 0.00001 0.00001 1.82672 R6 2.66491 -0.00000 -0.00000 -0.00001 -0.00001 2.66491 R7 2.56917 -0.00000 0.00000 -0.00000 -0.00000 2.56917 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 -0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 0.00000 2.72241 R13 2.53089 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92597 0.00000 0.00000 0.00000 0.00001 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96624 0.00000 -0.00000 0.00000 -0.00000 2.96624 R22 2.78965 0.00000 -0.00000 0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63793 0.00000 0.00000 -0.00000 -0.00000 2.63793 R25 2.62267 0.00000 -0.00000 0.00000 0.00000 2.62267 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R27 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 -0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 -0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 -0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 0.00000 2.61903 R39 2.05018 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70254 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 -0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91507 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 -0.00000 -0.00000 -0.00000 2.25794 A8 1.96001 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 -0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14183 0.00000 -0.00000 0.00000 0.00000 2.14183 A15 1.96378 -0.00000 0.00000 -0.00000 0.00000 1.96379 A16 1.87651 0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 -0.00000 -0.00001 -0.00001 1.90958 A18 1.91893 -0.00000 -0.00000 -0.00000 -0.00000 1.91892 A19 1.88162 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 -0.00000 0.00000 0.00000 1.91330 A21 1.83698 0.00000 0.00000 0.00000 0.00000 1.83698 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 -0.00000 0.00000 0.00000 1.95652 A24 1.93015 -0.00000 -0.00000 -0.00001 -0.00001 1.93014 A25 1.94701 -0.00000 -0.00000 -0.00001 -0.00001 1.94700 A26 1.84780 0.00000 0.00001 0.00002 0.00002 1.84782 A27 2.09232 -0.00000 0.00000 -0.00001 -0.00000 2.09232 A28 2.12104 0.00000 -0.00000 0.00000 0.00000 2.12104 A29 2.06823 0.00000 -0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13233 0.00000 -0.00000 0.00000 0.00000 2.13233 A32 2.06647 -0.00000 -0.00000 0.00000 -0.00000 2.06647 A33 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 -0.00000 0.00000 0.00000 2.12307 A36 2.05176 -0.00000 -0.00000 -0.00000 -0.00001 2.05175 A37 2.07632 0.00000 0.00000 0.00000 0.00001 2.07632 A38 2.15277 -0.00000 0.00000 -0.00000 0.00000 2.15277 A39 2.12650 0.00000 0.00000 0.00001 0.00001 2.12651 A40 2.06603 0.00000 0.00000 0.00001 0.00001 2.06603 A41 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10949 -0.00000 -0.00000 -0.00001 -0.00001 2.10948 A43 2.23251 -0.00000 0.00000 -0.00000 -0.00000 2.23251 A44 2.04290 0.00000 0.00000 0.00001 0.00001 2.04291 A45 2.00771 -0.00000 -0.00000 -0.00000 -0.00000 2.00770 A46 1.96476 0.00000 -0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94622 -0.00000 0.00000 -0.00000 -0.00000 1.94622 A50 2.10026 0.00000 -0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 0.00000 2.23666 A52 1.99990 0.00000 -0.00000 0.00000 0.00000 1.99990 A53 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 0.00000 2.19008 A55 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 -0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 -0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 -0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09626 -0.00000 -0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 -0.00000 0.00000 0.00000 2.09078 A68 2.09152 -0.00000 -0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A72 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A73 3.14050 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00001 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00001 -0.00000 -0.00515 D2 3.08539 -0.00000 0.00001 -0.00000 0.00001 3.08539 D3 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D4 3.13072 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89548 0.00000 0.00001 -0.00001 0.00000 -2.89548 D6 -0.80123 -0.00000 0.00000 -0.00002 -0.00001 -0.80124 D7 1.26803 0.00000 0.00001 0.00000 0.00001 1.26805 D8 0.00279 0.00000 0.00000 -0.00000 0.00000 0.00279 D9 3.13732 -0.00000 0.00000 -0.00001 -0.00001 3.13731 D10 -0.00506 0.00000 -0.00000 0.00001 0.00001 -0.00505 D11 3.13616 -0.00000 -0.00000 -0.00000 -0.00000 3.13615 D12 -0.00377 0.00000 -0.00000 0.00002 0.00001 -0.00376 D13 -3.11172 0.00000 0.00000 0.00001 0.00002 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00001 -0.00001 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00002 -0.00001 0.00586 D17 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11011 -0.00000 0.00000 -0.00002 -0.00002 3.11010 D19 -0.03112 -0.00000 -0.00000 -0.00000 -0.00000 -0.03113 D20 1.78712 0.00000 0.00000 0.00002 0.00003 1.78715 D21 -0.32828 0.00000 0.00000 0.00002 0.00003 -0.32826 D22 -2.40500 0.00000 0.00001 0.00002 0.00003 -2.40497 D23 -1.31351 0.00000 0.00001 0.00002 0.00003 -1.31348 D24 2.85427 0.00000 0.00001 0.00002 0.00003 2.85430 D25 0.77756 0.00000 0.00001 0.00002 0.00003 0.77759 D26 0.01057 0.00000 -0.00000 0.00001 0.00000 0.01058 D27 -3.08207 -0.00000 -0.00001 0.00000 -0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 -0.00000 0.00000 3.14069 D30 1.13677 -0.00000 -0.00000 -0.00001 -0.00001 1.13675 D31 -0.96895 0.00000 -0.00000 -0.00000 -0.00000 -0.96896 D32 -3.02056 -0.00000 -0.00001 -0.00001 -0.00002 -3.02058 D33 -3.05543 -0.00000 -0.00001 -0.00001 -0.00002 -3.05544 D34 1.12204 0.00000 -0.00000 -0.00000 -0.00001 1.12204 D35 -0.92957 -0.00000 -0.00001 -0.00001 -0.00002 -0.92959 D36 -0.97043 -0.00000 -0.00000 -0.00001 -0.00001 -0.97044 D37 -3.07615 0.00000 -0.00000 0.00000 -0.00000 -3.07615 D38 1.15542 0.00000 -0.00001 -0.00001 -0.00002 1.15541 D39 -0.05336 0.00000 -0.00001 -0.00001 -0.00002 -0.05337 D40 -3.13349 0.00000 -0.00001 -0.00001 -0.00002 -3.13351 D41 1.98513 0.00000 -0.00001 -0.00002 -0.00003 1.98510 D42 -1.09501 0.00000 -0.00001 -0.00001 -0.00003 -1.09503 D43 -2.18645 -0.00000 -0.00001 -0.00002 -0.00003 -2.18648 D44 1.01660 -0.00000 -0.00001 -0.00002 -0.00003 1.01657 D45 0.10774 0.00000 0.00000 0.00003 0.00003 0.10777 D46 -3.02126 0.00000 0.00000 0.00002 0.00002 -3.02124 D47 -1.94745 -0.00000 0.00001 0.00003 0.00003 -1.94741 D48 1.20674 -0.00000 0.00001 0.00002 0.00002 1.20676 D49 2.23508 0.00000 0.00001 0.00003 0.00004 2.23512 D50 -0.89392 0.00000 0.00001 0.00002 0.00003 -0.89389 D51 -3.10588 -0.00000 -0.00000 -0.00000 -0.00001 -3.10588 D52 -0.03584 -0.00000 0.00000 -0.00000 -0.00000 -0.03584 D53 -0.02389 -0.00000 -0.00000 -0.00000 -0.00001 -0.02390 D54 3.04615 -0.00000 0.00000 -0.00001 -0.00000 3.04615 D55 0.06237 -0.00000 0.00001 -0.00002 -0.00001 0.06236 D56 -3.12467 0.00000 0.00001 0.00000 0.00001 -3.12466 D57 -3.01859 -0.00000 0.00001 -0.00002 -0.00001 -3.01860 D58 0.07755 0.00000 0.00000 0.00001 0.00001 0.07756 D59 -3.13987 -0.00000 -0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06343 0.00000 -0.00000 0.00000 0.00000 -0.06342 D61 0.07058 0.00000 -0.00001 0.00000 -0.00001 0.07057 D62 -3.13617 0.00000 -0.00001 0.00001 -0.00000 -3.13617 D63 -3.11149 -0.00000 0.00000 -0.00000 0.00000 -3.11149 D64 0.10100 -0.00000 0.00000 -0.00001 -0.00001 0.10100 D65 0.09608 -0.00000 -0.00000 -0.00001 -0.00001 0.09607 D66 -2.97462 -0.00000 0.00000 -0.00002 -0.00001 -2.97463 D67 -0.04179 0.00000 0.00000 0.00001 0.00001 -0.04178 D68 3.02554 0.00000 0.00000 0.00002 0.00002 3.02556 D69 3.05053 0.00000 -0.00001 0.00001 0.00001 3.05053 D70 -0.04455 -0.00000 -0.00001 -0.00001 -0.00001 -0.04456 D71 0.07897 -0.00000 -0.00001 -0.00002 -0.00003 0.07893 D72 -3.11814 -0.00000 -0.00001 -0.00002 -0.00002 -3.11817 D73 -3.07500 -0.00000 -0.00001 -0.00001 -0.00002 -3.07503 D74 0.01107 -0.00000 -0.00001 -0.00001 -0.00001 0.01106 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D77 -3.12334 -0.00000 -0.00000 0.00001 0.00001 -3.12334 D78 0.00647 -0.00000 -0.00000 0.00001 0.00001 0.00648 D79 -3.06462 -0.00000 -0.00001 0.00009 0.00007 -3.06455 D80 0.07641 0.00000 -0.00001 0.00009 0.00007 0.07648 D81 0.08933 -0.00000 -0.00001 0.00009 0.00008 0.08940 D82 -3.05283 0.00000 -0.00001 0.00009 0.00008 -3.05275 D83 -3.13877 0.00000 -0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 -0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 0.00001 0.00001 -3.13116 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D92 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D93 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 0.00000 0.00000 -0.00001 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D99 0.00151 -0.00000 -0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.181105D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185023 5.343648 7.723407 2 9 0 -0.334163 7.422783 1.451752 3 9 0 2.956034 10.171516 4.811722 4 8 0 2.720127 5.928164 5.038269 5 1 0 1.770443 5.750540 5.007012 6 7 0 5.167117 6.083818 1.617368 7 7 0 4.921020 8.146085 2.518952 8 7 0 4.750330 7.190761 3.460523 9 7 0 1.882946 7.714800 8.752382 10 7 0 -0.100293 9.168814 15.948834 11 6 0 5.168051 7.431263 1.436396 12 6 0 4.896438 5.971296 2.903412 13 6 0 4.418130 7.541551 4.817734 14 6 0 2.919294 7.320717 5.137342 15 6 0 2.016707 8.106846 4.121867 16 6 0 1.203512 7.406231 3.225217 17 6 0 0.442671 8.112336 2.303974 18 6 0 0.410086 9.510575 2.297181 19 6 0 1.250266 10.170854 3.163160 20 6 0 2.055367 9.499687 4.037490 21 6 0 2.567883 7.838287 6.474449 22 6 0 2.204863 7.114843 7.599072 23 6 0 1.744935 5.491779 9.352792 24 6 0 1.633888 6.832183 9.733927 25 6 0 1.264453 7.311063 11.075793 26 6 0 1.085528 6.428460 12.149898 27 6 0 0.734343 6.901983 13.404190 28 6 0 0.556905 8.277907 13.604435 29 6 0 0.736313 9.169562 12.537519 30 6 0 1.087024 8.685712 11.287513 31 6 0 0.194487 8.769999 14.897401 32 1 0 5.362216 7.900611 0.481564 33 1 0 4.796967 5.055685 3.468024 34 1 0 1.194141 6.323824 3.179613 35 1 0 -0.316604 10.018023 1.664674 36 1 0 2.580472 8.915163 6.605636 37 1 0 1.578730 4.609838 9.955972 38 1 0 1.225482 5.360709 12.018163 39 1 0 0.598436 6.214093 14.231588 40 1 0 0.599180 10.233971 12.694901 41 1 0 1.227763 9.367141 10.456028 42 1 0 4.677199 8.589111 4.958044 43 1 0 5.001295 6.923764 5.505809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071262 0.000000 3 F 5.690403 5.447047 0.000000 4 O 2.799636 4.942233 4.255939 0.000000 5 H 2.777812 4.457088 4.581353 0.966657 0.000000 6 N 6.835528 5.664303 5.639331 4.208865 4.810213 7 N 6.513500 5.411009 3.635977 4.013734 4.674955 8 N 5.307053 5.471842 3.732310 2.864465 3.653161 9 N 2.602384 7.635446 4.766107 4.205661 4.230694 10 N 9.354796 14.603722 11.592317 11.725912 11.614978 11 C 7.265198 5.502242 4.877994 4.607074 5.207482 12 C 5.565794 5.619013 5.004864 3.048902 3.774349 13 C 4.273228 5.824794 3.009066 2.352630 3.202154 14 C 3.337018 4.917212 2.869570 1.410209 1.949949 15 C 4.542542 3.622712 2.370885 2.466019 2.529092 16 C 5.044931 2.347316 3.638012 2.787824 2.497503 17 C 6.330219 1.343591 4.104389 4.175378 3.827202 18 C 7.068070 2.372242 3.638902 5.067891 4.830281 19 C 6.706082 3.604335 2.372213 4.865896 4.817629 20 C 5.556569 4.087716 1.364548 3.768188 3.882944 21 C 2.815972 5.815668 2.891243 2.394653 2.673568 22 C 1.775665 6.658154 4.204382 2.869045 2.961219 23 C 1.694260 8.395109 6.632347 4.444833 4.353552 24 C 2.561577 8.533255 6.093219 4.903710 4.851013 25 C 3.994579 9.756547 7.090996 6.362632 6.286601 26 C 4.688233 10.837643 8.447372 7.314197 7.207600 27 C 6.066644 12.011398 9.458132 8.653340 8.538847 28 C 6.771052 12.215275 9.308780 9.142212 9.043006 29 C 6.317599 11.273481 8.100556 8.407195 8.334727 30 C 5.007779 10.017832 6.901934 7.023116 6.966132 31 C 8.195627 13.523310 10.550418 10.566805 10.460428 32 H 8.311252 5.798130 5.449494 5.624477 6.164683 33 H 5.001346 5.999749 5.600562 2.745934 3.465711 34 H 4.752753 2.555176 4.535723 2.437167 2.000042 35 H 8.050849 2.604020 4.542865 6.109814 5.808477 36 H 3.763179 6.106129 2.222071 3.376139 3.636837 37 H 2.427017 9.159343 7.700165 5.217717 5.082338 38 H 4.400675 10.878128 8.835806 7.160649 7.043095 39 H 6.755098 12.870698 10.485864 9.439303 9.310278 40 H 7.151637 11.626792 8.228194 9.036726 8.976450 41 H 4.957022 9.343293 5.957528 6.588311 6.562476 42 H 4.938746 6.226407 2.342611 3.304120 4.063140 43 H 3.917384 6.719487 3.900352 2.532497 3.473277 6 7 8 9 10 6 N 0.000000 7 N 2.264148 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022114 6.947773 6.041547 0.000000 10 N 15.577346 14.374327 13.542494 7.605018 0.000000 11 C 1.359544 1.320577 2.080726 8.024709 15.536582 12 C 1.319028 2.208647 1.348634 6.806717 14.330892 13 C 3.595596 2.429559 1.440637 4.683869 12.122933 14 C 4.355782 3.397661 2.486222 3.781248 11.376367 15 C 4.504469 3.317515 2.957919 4.649007 12.061783 16 C 4.477066 3.855653 3.561139 5.577312 12.911121 17 C 5.187167 4.483632 4.554429 6.619244 13.696465 18 C 5.902046 4.718001 5.056938 6.860302 13.665464 19 C 5.868139 4.241358 4.606498 6.137743 12.895795 20 C 5.216142 3.514280 3.595394 5.044379 12.109354 21 C 5.781472 4.612803 3.777052 2.381883 9.932443 22 C 6.754165 5.852229 4.859296 1.339292 8.902306 23 C 8.479306 7.989632 6.829186 2.306808 7.773880 24 C 8.883821 8.036631 7.014014 1.343307 6.862382 25 C 10.305276 9.342765 8.376046 2.437986 5.390761 26 C 11.300988 10.507918 9.461348 3.719363 4.831938 27 C 12.619352 11.728787 10.727910 4.859966 3.508612 28 C 13.029116 11.914311 11.030216 5.061412 2.592649 29 C 12.182099 10.905547 10.120269 4.214067 3.512404 30 C 10.813358 9.585321 8.770204 2.828966 4.834358 31 C 14.432667 13.264817 12.411764 6.459535 1.162523 32 H 2.151477 2.099015 3.122897 8.974758 16.452470 33 H 2.149185 3.235228 2.135598 6.594457 14.023965 34 H 4.275833 4.200802 3.671099 5.784897 13.146198 35 H 6.749177 5.627312 6.073903 7.770358 14.311015 36 H 6.292063 4.771858 4.192086 2.556547 9.723486 37 H 9.196817 8.887362 7.675355 3.343944 7.714776 38 H 11.146116 10.566472 9.434344 4.079134 5.631121 39 H 13.416719 12.633414 11.584815 5.824412 3.488199 40 H 12.680755 11.251111 10.571988 4.851570 3.494553 41 H 10.218641 8.839021 8.129096 2.462094 5.654554 42 H 4.204358 2.490961 2.050195 4.792627 11.998248 43 H 3.981580 3.228286 2.077852 4.570566 11.837365 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521728 0.000000 14 C 4.331989 3.274214 1.548362 0.000000 15 C 4.195133 3.786563 2.563323 1.569667 0.000000 16 C 4.349492 3.974959 3.590013 2.570495 1.398617 17 C 4.852398 4.977893 4.738043 3.845555 2.404652 18 C 5.263338 5.746422 5.127832 4.376999 2.807341 19 C 5.082924 5.567614 4.436914 3.847899 2.401391 20 C 4.553337 4.669836 3.166343 2.589200 1.395930 21 C 5.684059 4.654045 2.501234 1.476220 2.431165 22 C 6.845376 5.531862 3.580009 2.571558 3.620832 23 C 8.840173 7.194193 5.649273 4.742801 5.854487 24 C 9.038707 7.618484 5.694221 4.797867 5.767715 25 C 10.400504 9.042903 7.011568 6.164721 7.039619 26 C 11.508767 10.011470 8.130549 7.303065 8.254293 27 C 12.773644 11.333823 9.365177 8.560965 9.447628 28 C 13.039964 11.775564 9.625871 8.842441 9.595801 29 C 12.078779 10.970486 8.706392 7.933868 8.578576 30 C 10.736523 9.600669 7.366370 6.560871 7.248854 31 C 14.412744 13.183203 10.997632 10.236393 10.948625 32 H 1.081523 3.131222 4.452258 5.289651 4.948411 33 H 3.147791 1.080289 2.853904 3.382698 4.179347 34 H 4.478526 3.729285 3.815810 2.793323 2.177987 35 H 6.068351 6.714631 6.204224 5.459480 3.890338 36 H 5.968129 5.266547 2.908674 2.193843 2.672137 37 H 9.665756 7.911976 6.561907 5.689040 6.815986 38 H 11.480629 9.845173 8.172836 7.352301 8.397547 39 H 13.641108 12.118554 10.245625 9.450731 10.382700 40 H 12.469310 11.511303 9.158780 8.425359 8.946002 41 H 10.031314 9.057205 6.730644 5.944540 6.506333 42 H 3.739458 3.335046 1.088203 2.175132 2.830192 43 H 4.104325 2.773205 1.093248 2.151294 3.496105 16 17 18 19 20 16 C 0.000000 17 C 1.387858 0.000000 18 C 2.432907 1.398635 0.000000 19 C 2.765714 2.372321 1.375424 0.000000 20 C 2.401666 2.744195 2.394941 1.364956 0.000000 21 C 3.550449 4.688762 4.990211 4.259298 2.993609 22 C 4.496468 5.669072 6.088580 5.470628 4.288903 23 C 6.442472 7.632106 8.228864 7.774959 6.664243 24 C 6.548135 7.632954 7.998541 7.380302 6.304174 25 C 7.851389 8.846591 9.090205 8.413582 7.413051 26 C 8.978858 10.009541 10.345612 9.736226 8.728355 27 C 10.202249 11.169817 11.413831 10.762452 9.809599 28 C 10.435809 11.302251 11.375193 10.634107 9.760357 29 C 9.489288 10.292200 10.251206 9.441680 8.608099 30 C 8.164023 9.024850 9.053437 8.260594 7.359557 31 C 11.794824 12.613029 12.623806 11.864631 11.042326 32 H 5.006681 5.250517 5.514711 5.408613 5.112427 33 H 4.300807 5.445917 6.360947 6.231932 5.252601 34 H 1.083408 2.128432 3.398354 3.847475 3.400554 35 H 3.401103 2.148685 1.088874 2.173454 3.394874 36 H 3.949700 4.870218 4.860851 3.898313 2.685661 37 H 7.298196 8.491831 9.167335 8.784934 7.691959 38 H 9.027765 10.126683 10.601120 10.077161 9.028343 39 H 11.087268 12.078723 12.382743 11.772465 10.809135 40 H 9.901326 10.606469 10.424569 9.554160 8.809677 41 H 7.492022 8.285342 8.200973 7.337055 6.473030 42 H 4.058127 5.020221 5.112488 4.179400 2.924136 43 H 4.456123 5.696095 6.169772 5.486512 4.179693 21 22 23 24 25 21 C 0.000000 22 C 1.385615 0.000000 23 C 3.803709 2.433394 0.000000 24 C 3.536776 2.227895 1.397955 0.000000 25 C 4.811367 3.607002 2.551350 1.471873 0.000000 26 C 6.032885 4.736460 3.022580 2.510101 1.401679 27 C 7.229096 5.992256 4.407243 3.779534 2.422766 28 C 7.421186 6.335051 5.220191 4.269760 2.798115 29 C 6.472075 5.546780 4.968490 3.758871 2.422725 30 C 5.106531 4.161946 3.791728 2.479568 1.402129 31 C 8.800409 7.748984 6.625202 5.699865 4.228240 32 H 6.612628 7.825933 9.878557 10.032357 11.374397 33 H 4.663720 5.293836 6.643461 7.240343 8.685824 34 H 3.877720 4.602053 6.253305 6.588691 7.957967 35 H 6.017096 7.071303 9.156637 8.891954 9.919503 36 H 1.084911 2.090251 4.468171 3.875698 4.928219 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218778 4.854332 2.718678 2.747684 2.166440 39 H 8.166390 6.883475 5.063481 4.656517 3.406753 40 H 6.950476 6.186651 5.913615 4.627110 3.406977 41 H 4.470603 3.766931 4.062393 2.666905 2.147769 42 H 2.704152 3.906525 6.124170 5.929384 7.120891 43 H 2.774186 3.498327 5.239632 5.405996 6.718534 26 27 28 29 30 26 C 0.000000 27 C 1.385930 0.000000 28 C 2.411551 1.401696 0.000000 29 C 2.790313 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385505 0.000000 31 C 3.718270 2.451654 1.430126 2.454031 3.719545 32 H 12.514284 13.762584 13.980097 12.975179 11.647411 33 H 9.541186 10.892251 11.450227 10.754936 9.385371 34 H 8.971553 10.251227 10.625509 9.791743 8.445593 35 H 11.170983 12.191408 12.097476 10.956609 9.815511 36 H 6.257587 7.326761 7.313283 6.217144 4.919656 37 H 2.892048 4.225768 5.273532 5.307083 4.315961 38 H 1.084912 2.130214 3.387227 3.875098 3.407149 39 H 2.148638 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398375 2.147828 1.084215 42 H 8.324138 9.472587 9.582993 8.562473 7.277422 43 H 7.728031 8.977292 9.336705 8.525176 7.200978 31 32 33 34 35 31 C 0.000000 32 H 15.338761 0.000000 33 H 12.868940 4.163178 0.000000 34 H 12.012062 5.209469 3.830367 0.000000 35 H 13.301272 6.175125 7.350202 4.269016 0.000000 36 H 8.629447 6.802328 5.445460 4.513822 5.832877 37 H 6.606117 10.719532 7.255984 7.000336 10.079006 38 H 4.579981 12.516261 9.271107 8.890925 11.457021 39 H 2.671916 14.649269 11.611369 11.068562 13.161858 40 H 2.675443 13.315280 11.382941 10.304559 11.070285 41 H 4.598916 10.896529 8.953216 7.887277 8.949672 42 H 10.904964 4.580628 3.836614 4.519517 6.150295 43 H 10.710554 5.131037 2.772010 4.501727 7.253193 36 37 38 39 40 36 H 0.000000 37 H 5.546536 0.000000 38 H 6.615557 2.222886 0.000000 39 H 8.329429 4.670707 2.453712 0.000000 40 H 6.537884 6.331834 4.959730 4.303583 0.000000 41 H 4.106048 4.796370 4.300206 4.959094 2.481746 42 H 2.686472 7.100310 8.496012 10.405558 8.899144 43 H 3.321998 6.072244 7.688345 9.799388 9.056441 41 42 43 41 H 0.000000 42 H 6.536954 0.000000 43 H 6.686876 1.782826 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155441 0.0582984 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437769136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000068 0.000041 -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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3210 1145. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 0.000000379 -0.000000477 2 9 -0.000000959 -0.000000178 0.000000554 3 9 -0.000000556 0.000000654 -0.000000229 4 8 0.000000687 0.000001201 0.000000232 5 1 -0.000001045 -0.000000263 -0.000000364 6 7 0.000000003 0.000001193 -0.000000167 7 7 -0.000001229 0.000000606 0.000000092 8 7 0.000000161 0.000000947 -0.000000201 9 7 0.000000023 0.000000285 0.000001195 10 7 0.000001189 -0.000000559 0.000000032 11 6 -0.000000849 -0.000000823 -0.000000820 12 6 -0.000001646 0.000000086 -0.000000498 13 6 0.000000770 0.000000908 -0.000000689 14 6 -0.000000421 -0.000002555 0.000000041 15 6 -0.000001160 0.000001382 -0.000001577 16 6 -0.000000291 -0.000001067 0.000000963 17 6 -0.000000779 0.000000316 0.000000616 18 6 -0.000000918 -0.000000236 0.000000137 19 6 -0.000001079 -0.000000135 -0.000000209 20 6 -0.000000722 -0.000000337 0.000000590 21 6 0.000000006 0.000001235 0.000001409 22 6 0.000000212 -0.000001237 -0.000001320 23 6 0.000000361 -0.000000727 0.000000886 24 6 0.000000949 0.000000477 -0.000001296 25 6 0.000000734 -0.000000481 0.000000220 26 6 0.000000604 -0.000000013 0.000001229 27 6 0.000001327 -0.000000931 -0.000000754 28 6 0.000000762 0.000000127 0.000000472 29 6 0.000000880 -0.000000681 -0.000000260 30 6 0.000000303 0.000000832 0.000000690 31 6 0.000001180 -0.000000165 0.000000493 32 1 -0.000000996 0.000000546 -0.000000364 33 1 -0.000000111 0.000000230 -0.000000852 34 1 -0.000000179 -0.000000204 -0.000000370 35 1 -0.000000824 0.000000012 0.000000267 36 1 -0.000000157 -0.000000298 0.000000028 37 1 0.000000766 -0.000000036 0.000000172 38 1 0.000001036 -0.000000302 0.000000045 39 1 0.000001260 -0.000000391 0.000000276 40 1 0.000000555 -0.000000104 0.000000259 41 1 0.000000341 -0.000000213 0.000000276 42 1 -0.000000872 0.000000232 -0.000000213 43 1 0.000000002 0.000000286 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 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 0.000001302 RMS 0.000000302 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.69D-10 DEPred=-2.18D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.15D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00079 0.00339 0.00377 0.00631 0.01064 Eigenvalues --- 0.01245 0.01496 0.01531 0.01698 0.01785 Eigenvalues --- 0.01809 0.01858 0.02009 0.02017 0.02061 Eigenvalues --- 0.02064 0.02127 0.02132 0.02132 0.02168 Eigenvalues --- 0.02172 0.02199 0.02200 0.02206 0.02234 Eigenvalues --- 0.02291 0.02305 0.02354 0.02480 0.02509 Eigenvalues --- 0.02530 0.03258 0.04205 0.04604 0.04823 Eigenvalues --- 0.05531 0.06253 0.06413 0.07179 0.07429 Eigenvalues --- 0.07846 0.08240 0.09566 0.12569 0.12844 Eigenvalues --- 0.15511 0.15681 0.15901 0.15965 0.15984 Eigenvalues --- 0.15995 0.16002 0.16006 0.16018 0.16151 Eigenvalues --- 0.16410 0.16508 0.19052 0.21003 0.22041 Eigenvalues --- 0.22561 0.22947 0.23350 0.23605 0.23812 Eigenvalues --- 0.23880 0.24117 0.24334 0.24892 0.25034 Eigenvalues --- 0.25043 0.25066 0.25692 0.25847 0.26049 Eigenvalues --- 0.27576 0.28109 0.31773 0.33192 0.34189 Eigenvalues --- 0.34474 0.34656 0.34951 0.35196 0.35308 Eigenvalues --- 0.35357 0.35373 0.35456 0.35526 0.35694 Eigenvalues --- 0.35824 0.35895 0.36494 0.37259 0.39525 Eigenvalues --- 0.40323 0.40774 0.41166 0.41726 0.42361 Eigenvalues --- 0.43445 0.43699 0.44550 0.45400 0.46098 Eigenvalues --- 0.46341 0.46550 0.46711 0.47430 0.48790 Eigenvalues --- 0.49443 0.50771 0.51551 0.52137 0.52960 Eigenvalues --- 0.53916 0.54676 0.55462 0.56366 0.56914 Eigenvalues --- 0.60399 0.66105 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.23447560D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.85204744D-04 Quartic linear search produced a step of 0.02732. Iteration 1 RMS(Cart)= 0.00010327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 -0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 -0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66491 -0.00000 -0.00000 -0.00000 -0.00000 2.66490 R7 2.56917 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 -0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05641 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96624 0.00000 -0.00000 0.00000 0.00000 2.96624 R22 2.78965 0.00000 -0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63793 0.00000 -0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04734 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 -0.00000 -0.00000 -0.00000 2.59917 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 -0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 -0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 -0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 -0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 -0.00000 -0.00000 -0.00000 2.25793 A8 1.96000 -0.00000 -0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 -0.00000 -0.00000 2.21527 A14 2.14183 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96379 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 -0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 -0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83698 0.00000 0.00000 0.00000 0.00000 1.83698 A22 1.94754 -0.00000 -0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93014 -0.00000 -0.00000 -0.00001 -0.00001 1.93013 A25 1.94700 -0.00000 -0.00000 -0.00001 -0.00001 1.94700 A26 1.84782 0.00000 0.00000 0.00001 0.00001 1.84784 A27 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 -0.00000 -0.00000 -0.00000 2.08224 A31 2.13233 0.00000 0.00000 0.00000 0.00000 2.13233 A32 2.06647 -0.00000 -0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 -0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 -0.00000 -0.00000 -0.00000 2.05175 A37 2.07632 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12652 A40 2.06603 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 -0.00000 -0.00000 -0.00000 2.10948 A43 2.23251 -0.00000 -0.00000 -0.00000 -0.00000 2.23251 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00770 -0.00000 -0.00000 -0.00000 -0.00000 2.00770 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A49 1.94622 -0.00000 -0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 -0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 -0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 -0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 -0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 -0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 -0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 -0.00000 0.00000 0.00000 2.10673 A71 2.07596 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00515 0.00000 -0.00000 0.00000 0.00000 -0.00515 D2 3.08539 -0.00000 0.00000 0.00001 0.00001 3.08540 D3 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13072 -0.00000 -0.00000 0.00001 0.00001 3.13073 D5 -2.89548 0.00000 0.00000 0.00002 0.00002 -2.89546 D6 -0.80124 -0.00000 -0.00000 0.00001 0.00001 -0.80124 D7 1.26805 0.00000 0.00000 0.00002 0.00002 1.26807 D8 0.00279 0.00000 0.00000 0.00001 0.00001 0.00280 D9 3.13731 0.00000 -0.00000 0.00000 0.00000 3.13732 D10 -0.00505 -0.00000 0.00000 -0.00001 -0.00001 -0.00507 D11 3.13615 0.00000 -0.00000 -0.00000 -0.00000 3.13615 D12 -0.00376 -0.00000 0.00000 -0.00001 -0.00001 -0.00377 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 -0.00000 0.00001 0.00001 -3.13407 D16 0.00586 0.00000 -0.00000 0.00002 0.00002 0.00588 D17 -3.13537 0.00000 -0.00000 0.00000 0.00000 -3.13536 D18 3.11010 0.00000 -0.00000 0.00001 0.00000 3.11010 D19 -0.03113 -0.00000 -0.00000 -0.00001 -0.00001 -0.03114 D20 1.78715 -0.00000 0.00000 0.00001 0.00001 1.78716 D21 -0.32826 0.00000 0.00000 0.00001 0.00002 -0.32824 D22 -2.40497 -0.00000 0.00000 0.00001 0.00001 -2.40495 D23 -1.31348 0.00000 0.00000 0.00002 0.00002 -1.31345 D24 2.85430 0.00000 0.00000 0.00003 0.00003 2.85433 D25 0.77759 0.00000 0.00000 0.00003 0.00003 0.77762 D26 0.01058 -0.00000 0.00000 -0.00001 -0.00001 0.01057 D27 -3.08207 -0.00000 -0.00000 -0.00001 -0.00001 -3.08208 D28 -0.01197 0.00000 -0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13675 -0.00000 -0.00000 0.00003 0.00003 1.13678 D31 -0.96896 0.00000 -0.00000 0.00003 0.00003 -0.96892 D32 -3.02058 0.00000 -0.00000 0.00003 0.00003 -3.02056 D33 -3.05544 -0.00000 -0.00000 0.00002 0.00002 -3.05542 D34 1.12204 0.00000 -0.00000 0.00003 0.00003 1.12206 D35 -0.92959 -0.00000 -0.00000 0.00002 0.00002 -0.92957 D36 -0.97044 -0.00000 -0.00000 0.00003 0.00003 -0.97042 D37 -3.07615 0.00000 -0.00000 0.00003 0.00003 -3.07612 D38 1.15541 0.00000 -0.00000 0.00003 0.00003 1.15543 D39 -0.05337 0.00000 -0.00000 -0.00001 -0.00001 -0.05338 D40 -3.13351 0.00000 -0.00000 -0.00001 -0.00001 -3.13352 D41 1.98510 0.00000 -0.00000 -0.00001 -0.00001 1.98509 D42 -1.09503 0.00000 -0.00000 -0.00001 -0.00001 -1.09505 D43 -2.18648 -0.00000 -0.00000 -0.00002 -0.00002 -2.18649 D44 1.01657 -0.00000 -0.00000 -0.00002 -0.00002 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00001 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23512 0.00000 0.00000 0.00001 0.00001 2.23513 D50 -0.89389 0.00000 0.00000 0.00001 0.00001 -0.89388 D51 -3.10588 -0.00000 -0.00000 -0.00000 -0.00000 -3.10589 D52 -0.03584 -0.00000 -0.00000 -0.00001 -0.00001 -0.03585 D53 -0.02390 0.00000 -0.00000 -0.00000 -0.00000 -0.02390 D54 3.04615 -0.00000 -0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 0.00000 -0.00000 -0.00000 -0.00000 0.06236 D56 -3.12466 -0.00000 0.00000 0.00000 0.00000 -3.12466 D57 -3.01860 0.00000 -0.00000 -0.00000 -0.00000 -3.01860 D58 0.07756 -0.00000 0.00000 -0.00000 -0.00000 0.07756 D59 -3.13987 0.00000 -0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06342 0.00000 0.00000 0.00001 0.00001 -0.06342 D61 0.07057 0.00000 -0.00000 0.00000 0.00000 0.07057 D62 -3.13617 0.00000 -0.00000 0.00001 0.00001 -3.13616 D63 -3.11149 -0.00000 0.00000 -0.00000 -0.00000 -3.11149 D64 0.10100 -0.00000 -0.00000 -0.00000 -0.00001 0.10099 D65 0.09607 -0.00000 -0.00000 -0.00001 -0.00001 0.09606 D66 -2.97463 -0.00000 -0.00000 -0.00001 -0.00001 -2.97464 D67 -0.04178 0.00000 0.00000 0.00001 0.00001 -0.04177 D68 3.02556 0.00000 0.00000 0.00001 0.00001 3.02557 D69 3.05053 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 -0.00000 -0.00000 -0.00000 -0.04457 D71 0.07893 0.00000 -0.00000 -0.00001 -0.00001 0.07892 D72 -3.11817 -0.00000 -0.00000 -0.00001 -0.00001 -3.11817 D73 -3.07503 0.00000 -0.00000 -0.00001 -0.00001 -3.07504 D74 0.01106 -0.00000 -0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13773 0.00000 -0.00000 0.00001 0.00001 3.13774 D77 -3.12334 0.00000 0.00000 -0.00002 -0.00002 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D79 -3.06455 -0.00000 0.00000 -0.00015 -0.00015 -3.06470 D80 0.07648 -0.00000 0.00000 -0.00015 -0.00015 0.07633 D81 0.08940 -0.00000 0.00000 -0.00016 -0.00016 0.08924 D82 -3.05275 -0.00000 0.00000 -0.00016 -0.00016 -3.05291 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00002 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00001 -0.00001 0.00338 D86 -3.13116 -0.00000 0.00000 -0.00002 -0.00002 -3.13118 D87 3.13907 -0.00000 -0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 -0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 -0.00000 0.00001 0.00001 -0.00306 D90 3.13949 -0.00000 -0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 -0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 -0.00000 0.00001 0.00001 -0.00569 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13793 0.00000 -0.00000 0.00001 0.00001 3.13794 D98 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000609 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-1.091334D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185040 5.343640 7.723425 2 9 0 -0.334113 7.422678 1.451705 3 9 0 2.955952 10.171512 4.811721 4 8 0 2.720137 5.928152 5.038284 5 1 0 1.770454 5.750515 5.007009 6 7 0 5.167117 6.083917 1.617349 7 7 0 4.921011 8.146161 2.518982 8 7 0 4.750322 7.190813 3.460529 9 7 0 1.882942 7.714792 8.752392 10 7 0 -0.100255 9.168842 15.948845 11 6 0 5.168049 7.431365 1.436409 12 6 0 4.896423 5.971362 2.903387 13 6 0 4.418116 7.541570 4.817749 14 6 0 2.919282 7.320707 5.137350 15 6 0 2.016693 8.106813 4.121856 16 6 0 1.203533 7.406173 3.225195 17 6 0 0.442688 8.112255 2.303938 18 6 0 0.410069 9.510492 2.297135 19 6 0 1.250215 10.170794 3.163129 20 6 0 2.055320 9.499654 4.037477 21 6 0 2.567863 7.838278 6.474456 22 6 0 2.204861 7.114833 7.599083 23 6 0 1.744950 5.491771 9.352810 24 6 0 1.633890 6.832177 9.733940 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085364 6.428449 12.149873 27 6 0 0.734187 6.901978 13.404164 28 6 0 0.556926 8.277920 13.604448 29 6 0 0.736500 9.169585 12.537568 30 6 0 1.087200 8.685728 11.287562 31 6 0 0.194517 8.770020 14.897413 32 1 0 5.362220 7.900736 0.481590 33 1 0 4.796949 5.055735 3.467974 34 1 0 1.194193 6.323765 3.179590 35 1 0 -0.316615 10.017922 1.664607 36 1 0 2.580432 8.915155 6.605640 37 1 0 1.578768 4.609830 9.955996 38 1 0 1.225166 5.360681 12.018108 39 1 0 0.598147 6.214080 14.231533 40 1 0 0.599502 10.234008 12.694978 41 1 0 1.228066 9.367166 10.456105 42 1 0 4.677166 8.589131 4.958079 43 1 0 5.001293 6.923777 5.505810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690402 5.447047 0.000000 4 O 2.799637 4.942226 4.255942 0.000000 5 H 2.777832 4.457075 4.581348 0.966659 0.000000 6 N 6.835566 5.664207 5.639299 4.208891 4.810225 7 N 6.513516 5.410992 3.635953 4.013762 4.674976 8 N 5.307071 5.471801 3.732298 2.864485 3.653172 9 N 2.602383 7.635489 4.766100 4.205661 4.230713 10 N 9.354800 14.603796 11.592294 11.725913 11.615003 11 C 7.265226 5.502190 4.877961 4.607105 5.207503 12 C 5.565824 5.618915 5.004840 3.048913 3.774345 13 C 4.273228 5.824781 3.009079 2.352634 3.202157 14 C 3.337018 4.917210 2.869576 1.410206 1.949947 15 C 4.542550 3.622712 2.370886 2.466016 2.529084 16 C 5.044945 2.347316 3.638013 2.787817 2.497491 17 C 6.330234 1.343592 4.104389 4.175371 3.827188 18 C 7.068084 2.372241 3.638902 5.067886 4.830268 19 C 6.706088 3.604332 2.372213 4.865890 4.817614 20 C 5.556572 4.087718 1.364546 3.768186 3.882935 21 C 2.815972 5.815687 2.891242 2.394652 2.673577 22 C 1.775663 6.658184 4.204379 2.869044 2.961236 23 C 1.694260 8.395140 6.632344 4.444835 4.353572 24 C 2.561577 8.533296 6.093213 4.903711 4.851033 25 C 3.994580 9.756597 7.090984 6.362633 6.286623 26 C 4.688234 10.837629 8.447372 7.314198 7.207597 27 C 6.066645 12.011398 9.458127 8.653340 8.538849 28 C 6.771055 12.215341 9.308762 9.142213 9.043030 29 C 6.317601 11.273609 8.100527 8.407197 8.334772 30 C 5.007781 10.017959 6.901905 7.023118 6.966180 31 C 8.195631 13.523382 10.550398 10.566807 10.460454 32 H 8.311281 5.798092 5.449457 5.624513 6.164710 33 H 5.001383 5.999629 5.600544 2.745930 3.465692 34 H 4.752774 2.555174 4.535725 2.437161 2.000038 35 H 8.050867 2.604021 4.542864 6.109810 5.808465 36 H 3.763177 6.106153 2.222069 3.376139 3.636844 37 H 2.427017 9.159377 7.700162 5.217719 5.082359 38 H 4.400675 10.878053 8.835820 7.160650 7.043069 39 H 6.755099 12.870658 10.485866 9.439303 9.310266 40 H 7.151641 11.626969 8.228153 9.036728 8.976509 41 H 4.957025 9.343482 5.957485 6.588314 6.562545 42 H 4.938730 6.226411 2.342633 3.304120 4.063140 43 H 3.917388 6.719466 3.900380 2.532493 3.473279 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022119 6.947758 6.041543 0.000000 10 N 15.577348 14.374290 13.542479 7.605016 0.000000 11 C 1.359543 1.320577 2.080726 8.024703 15.536558 12 C 1.319029 2.208647 1.348634 6.806723 14.330898 13 C 3.595596 2.429560 1.440637 4.683859 12.122912 14 C 4.355780 3.397667 2.486224 3.781247 11.376363 15 C 4.504424 3.317501 2.957894 4.649025 12.061801 16 C 4.477000 3.855640 3.561106 5.577343 12.911164 17 C 5.187079 4.483611 4.554390 6.619280 13.696520 18 C 5.901951 4.717966 5.056895 6.860338 13.665517 19 C 5.868059 4.241321 4.606460 6.137764 12.895822 20 C 5.216087 3.514251 3.595365 5.044390 12.109361 21 C 5.781470 4.612794 3.777048 2.381882 9.932437 22 C 6.754175 5.852224 4.859297 1.339293 8.902306 23 C 8.479341 7.989640 6.829201 2.306809 7.773886 24 C 8.883841 8.036624 7.014018 1.343306 6.862384 25 C 10.305291 9.342750 8.376045 2.437984 5.390762 26 C 11.301039 10.507939 9.461386 3.719366 4.831939 27 C 12.619394 11.728797 10.727938 4.859968 3.508613 28 C 13.029123 11.914283 11.030207 5.061410 2.592649 29 C 12.182073 10.905484 10.120224 4.214060 3.512403 30 C 10.813332 9.585261 8.770158 2.828958 4.834358 31 C 14.432672 13.264784 12.411751 6.459533 1.162523 32 H 2.151476 2.099016 3.122898 8.974749 16.452438 33 H 2.149184 3.235229 2.135600 6.594475 14.023994 34 H 4.275775 4.200798 3.671070 5.784933 13.146252 35 H 6.749070 5.627270 6.073856 7.770403 14.311087 36 H 6.292050 4.771837 4.192076 2.556542 9.723473 37 H 9.196858 8.887372 7.675371 3.343946 7.714788 38 H 11.146202 10.566530 9.434419 4.079143 5.631121 39 H 13.416784 12.633446 11.584865 5.824416 3.488201 40 H 12.680703 11.251020 10.571915 4.851562 3.494551 41 H 10.218584 8.838926 8.129015 2.462080 5.654553 42 H 4.204358 2.490958 2.050195 4.792596 11.998199 43 H 3.981582 3.228283 2.077852 4.570570 11.837360 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465256 2.521727 0.000000 14 C 4.331993 3.274204 1.548364 0.000000 15 C 4.195104 3.786510 2.563318 1.569667 0.000000 16 C 4.349457 3.974881 3.590001 2.570493 1.398616 17 C 4.852345 4.977803 4.738033 3.845554 2.404651 18 C 5.263268 5.746334 5.127825 4.377000 2.807341 19 C 5.082859 5.567542 4.436911 3.847899 2.401388 20 C 4.553291 4.669783 3.166343 2.589201 1.395930 21 C 5.684053 4.654041 2.501230 1.476220 2.431177 22 C 6.845379 5.531870 3.580003 2.571557 3.620847 23 C 8.840194 7.194223 5.649272 4.742801 5.854499 24 C 9.038712 7.618502 5.694215 4.797867 5.767731 25 C 10.400502 9.042918 7.011559 6.164720 7.039636 26 C 11.508799 10.011523 8.130580 7.303072 8.254292 27 C 12.773666 11.333868 9.365199 8.560969 9.447629 28 C 13.039949 11.775574 9.625855 8.842439 9.595819 29 C 12.078731 10.970461 8.706339 7.933858 8.578612 30 C 10.736478 9.600643 7.366314 6.560862 7.248892 31 C 14.412725 13.183212 10.997614 10.236390 10.948644 32 H 1.081523 3.131223 4.452259 5.289659 4.948390 33 H 3.147791 1.080289 2.853906 3.382684 4.179289 34 H 4.478503 3.729207 3.815795 2.793322 2.177988 35 H 6.068269 6.714536 6.204217 5.459482 3.890339 36 H 5.968110 5.266537 2.908673 2.193846 2.672153 37 H 9.665782 7.912009 6.561903 5.689040 6.815999 38 H 11.480697 9.845262 8.172905 7.352316 8.397532 39 H 13.641151 12.118621 10.245669 9.450739 10.382691 40 H 12.469234 11.511252 9.158700 8.425345 8.946050 41 H 10.031236 9.057145 6.730549 5.944523 6.506391 42 H 3.739457 3.335048 1.088203 2.175132 2.830197 43 H 4.104324 2.773210 1.093248 2.151299 3.496103 16 17 18 19 20 16 C 0.000000 17 C 1.387858 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765712 2.372318 1.375423 0.000000 20 C 2.401668 2.744196 2.394944 1.364956 0.000000 21 C 3.550466 4.688779 4.990229 4.259308 2.993616 22 C 4.496491 5.669097 6.088605 5.470642 4.288912 23 C 6.442495 7.632131 8.228887 7.774971 6.664249 24 C 6.548163 7.632987 7.998574 7.380320 6.304183 25 C 7.851422 8.846630 9.090243 8.413602 7.413059 26 C 8.978852 10.009529 10.345601 9.736215 8.728349 27 C 10.202251 11.169815 11.413829 10.762446 9.809594 28 C 10.435848 11.302301 11.375242 10.634132 9.760366 29 C 9.489364 10.292300 10.251304 9.441738 8.608122 30 C 8.164101 9.024952 9.053536 8.260654 7.359583 31 C 11.794866 12.613083 12.623858 11.864657 11.042335 32 H 5.006660 5.250475 5.514645 5.408549 5.112384 33 H 4.300714 5.445813 6.360852 6.231860 5.252550 34 H 1.083409 2.128432 3.398354 3.847472 3.400556 35 H 3.401105 2.148686 1.088874 2.173453 3.394877 36 H 3.949720 4.870240 4.860876 3.898331 2.685673 37 H 7.298220 8.491857 9.167360 8.784947 7.691966 38 H 9.027725 10.126624 10.601067 10.077125 9.028328 39 H 11.087248 12.078690 12.382713 11.772440 10.809123 40 H 9.901429 10.606608 10.424707 9.554244 8.809711 41 H 7.492139 8.285496 8.201125 7.337152 6.473074 42 H 4.058128 5.020227 5.112499 4.179413 2.924148 43 H 4.456107 5.696081 6.169767 5.486516 4.179702 21 22 23 24 25 21 C 0.000000 22 C 1.385615 0.000000 23 C 3.803709 2.433394 0.000000 24 C 3.536776 2.227896 1.397957 0.000000 25 C 4.811365 3.607002 2.551353 1.471874 0.000000 26 C 6.032892 4.736464 3.022578 2.510102 1.401679 27 C 7.229100 5.992259 4.407244 3.779535 2.422766 28 C 7.421182 6.335051 5.220196 4.269761 2.798116 29 C 6.472063 5.546776 4.968497 3.758871 2.422725 30 C 5.106518 4.161941 3.791736 2.479569 1.402129 31 C 8.800405 7.748984 6.625208 5.699867 4.228241 32 H 6.612623 7.825935 9.878578 10.032360 11.374390 33 H 4.663722 5.293851 6.643502 7.240374 8.685855 34 H 3.877739 4.602081 6.253335 6.588727 7.958008 35 H 6.017118 7.071334 9.156668 8.891995 9.919553 36 H 1.084911 2.090249 4.468169 3.875693 4.928212 37 H 4.849980 3.496008 1.081328 2.234094 2.940990 38 H 6.218794 4.854342 2.718671 2.747686 2.166441 39 H 8.166398 6.883480 5.063480 4.656518 3.406753 40 H 6.950458 6.186645 5.913624 4.627111 3.406978 41 H 4.470580 3.766923 4.062403 2.666905 2.147770 42 H 2.704134 3.906501 6.124149 5.929357 7.120857 43 H 2.774197 3.498331 5.239639 5.406003 6.718539 26 27 28 29 30 26 C 0.000000 27 C 1.385930 0.000000 28 C 2.411551 1.401696 0.000000 29 C 2.790312 2.427557 1.401979 0.000000 30 C 2.416380 2.790410 2.411526 1.385505 0.000000 31 C 3.718271 2.451655 1.430127 2.454031 3.719545 32 H 12.514311 13.762600 13.980076 12.975125 11.647362 33 H 9.541257 10.892315 11.450257 10.754931 9.385363 34 H 8.971554 10.251237 10.625558 9.791829 8.445681 35 H 11.170974 12.191411 12.097540 10.956733 9.815635 36 H 6.257592 7.326762 7.313273 6.217121 4.919631 37 H 2.892044 4.225770 5.273542 5.307098 4.315976 38 H 1.084912 2.130214 3.387226 3.875097 3.407150 39 H 2.148638 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409326 2.157597 1.084685 2.148451 41 H 3.394889 3.874548 3.398374 2.147828 1.084215 42 H 8.324152 9.472589 9.582950 8.562385 7.277331 43 H 7.728093 8.977342 9.336704 8.525123 7.200920 31 32 33 34 35 31 C 0.000000 32 H 15.338735 0.000000 33 H 12.868970 4.163178 0.000000 34 H 12.012114 5.209462 3.830263 0.000000 35 H 13.301341 6.175044 7.350100 4.269018 0.000000 36 H 8.629436 6.802307 5.445459 4.513843 5.832905 37 H 6.606129 10.719559 7.256028 7.000367 10.079040 38 H 4.579981 12.516323 9.271215 8.890887 11.456961 39 H 2.671917 14.649306 11.611457 11.068548 13.161825 40 H 2.675443 13.315198 11.382912 10.304672 11.070459 41 H 4.598916 10.896449 8.953175 7.887402 8.949858 42 H 10.904918 4.580627 3.836619 4.519514 6.150305 43 H 10.710552 5.131034 2.772023 4.501702 7.253187 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615575 2.222863 0.000000 39 H 8.329437 4.670702 2.453711 0.000000 40 H 6.537851 6.331853 4.959730 4.303583 0.000000 41 H 4.106006 4.796389 4.300207 4.959094 2.481746 42 H 2.686456 7.100288 8.496070 10.405587 8.899022 43 H 3.322015 6.072246 7.688460 9.799470 9.056353 41 42 43 41 H 0.000000 42 H 6.536813 0.000000 43 H 6.686764 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155476 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2445822345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000149 -0.000089 0.000051 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2866 134. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3297 1098. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 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 0.000000433 -0.000000409 -0.000000438 2 9 -0.000000726 -0.000000062 0.000000809 3 9 0.000000219 0.000000930 0.000000459 4 8 -0.000001202 -0.000000523 0.000000142 5 1 0.000001052 0.000000045 -0.000000073 6 7 -0.000001673 0.000000410 0.000000018 7 7 -0.000000241 0.000000737 -0.000000032 8 7 -0.000001434 0.000000677 -0.000000166 9 7 -0.000000027 -0.000000076 0.000000724 10 7 0.000000983 -0.000000406 0.000000591 11 6 -0.000000395 -0.000000054 -0.000000508 12 6 0.000000675 -0.000000339 -0.000001008 13 6 0.000000083 0.000000752 -0.000001052 14 6 0.000000542 -0.000000646 -0.000000076 15 6 -0.000001046 0.000001283 -0.000000673 16 6 -0.000000470 -0.000000687 0.000000639 17 6 -0.000001134 -0.000000532 -0.000000261 18 6 -0.000001305 -0.000000124 0.000000136 19 6 -0.000000375 0.000000833 0.000000173 20 6 -0.000001953 -0.000001140 -0.000000348 21 6 -0.000000217 0.000000555 0.000001063 22 6 0.000000209 -0.000000209 -0.000000663 23 6 0.000000494 -0.000000176 0.000001099 24 6 0.000000825 -0.000000089 -0.000001315 25 6 0.000000639 -0.000000769 0.000000409 26 6 0.000000837 -0.000000346 0.000000694 27 6 0.000001265 -0.000001221 -0.000000170 28 6 0.000000587 0.000000142 0.000000948 29 6 0.000000805 -0.000000126 -0.000000497 30 6 0.000000337 0.000000787 0.000000651 31 6 0.000001545 -0.000000447 -0.000000410 32 1 -0.000001145 0.000000537 -0.000000165 33 1 -0.000000096 0.000000523 -0.000000672 34 1 -0.000000194 0.000000106 -0.000000100 35 1 -0.000000817 -0.000000222 0.000000376 36 1 -0.000000035 -0.000000116 -0.000000224 37 1 0.000000863 0.000000355 -0.000000159 38 1 0.000001003 0.000000152 0.000000215 39 1 0.000001302 -0.000000226 0.000000075 40 1 0.000000571 -0.000000313 0.000000210 41 1 0.000000272 -0.000000294 0.000000372 42 1 -0.000000621 0.000000122 -0.000000320 43 1 -0.000000432 0.000000609 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001289 RMS 0.000000262 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -1.59D-11 DEPred=-1.09D-10 R= 1.46D-01 Trust test= 1.46D-01 RLast= 3.33D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00069 0.00319 0.00428 0.00612 0.01049 Eigenvalues --- 0.01239 0.01493 0.01534 0.01714 0.01785 Eigenvalues --- 0.01811 0.01868 0.01980 0.02016 0.02058 Eigenvalues --- 0.02064 0.02075 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02173 0.02200 0.02206 0.02228 Eigenvalues --- 0.02282 0.02295 0.02353 0.02480 0.02510 Eigenvalues --- 0.02514 0.03446 0.04040 0.04620 0.04817 Eigenvalues --- 0.05523 0.06224 0.06407 0.07226 0.07390 Eigenvalues --- 0.07901 0.08250 0.09525 0.12717 0.12855 Eigenvalues --- 0.15435 0.15676 0.15805 0.15962 0.15987 Eigenvalues --- 0.15997 0.16002 0.16006 0.16027 0.16106 Eigenvalues --- 0.16452 0.16659 0.19141 0.20542 0.22030 Eigenvalues --- 0.22488 0.22905 0.23215 0.23611 0.23829 Eigenvalues --- 0.23885 0.24132 0.24323 0.24873 0.25037 Eigenvalues --- 0.25048 0.25072 0.25516 0.25847 0.26173 Eigenvalues --- 0.27403 0.28063 0.31848 0.33122 0.34035 Eigenvalues --- 0.34401 0.34589 0.34954 0.35186 0.35318 Eigenvalues --- 0.35351 0.35375 0.35458 0.35527 0.35682 Eigenvalues --- 0.35854 0.35899 0.36471 0.36877 0.39470 Eigenvalues --- 0.40012 0.40527 0.41214 0.41704 0.42357 Eigenvalues --- 0.43497 0.43778 0.44530 0.45386 0.46096 Eigenvalues --- 0.46321 0.46567 0.46576 0.47859 0.48784 Eigenvalues --- 0.49415 0.50591 0.51467 0.52095 0.52327 Eigenvalues --- 0.53317 0.54215 0.55005 0.56437 0.57970 Eigenvalues --- 0.60696 0.65724 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.85764493D-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: 0.58250 0.41750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 0.00000 3.35552 R2 3.20169 0.00000 -0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 -0.00000 0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 -0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 0.00000 -0.00000 2.92598 R19 2.05641 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 0.00000 -0.00000 2.06594 R21 2.96624 0.00000 -0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 -0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 -0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 0.00000 2.64304 R28 2.59917 0.00000 0.00000 0.00000 0.00000 2.59917 R29 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 -0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 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A4 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 -0.00000 0.00000 -0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A7 2.25793 0.00000 0.00000 0.00000 0.00000 2.25793 A8 1.96000 -0.00000 -0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 -0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 -0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 -0.00000 0.00000 0.00000 1.91330 A21 1.83698 -0.00000 -0.00000 0.00000 0.00000 1.83698 A22 1.94754 0.00000 0.00000 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3.13774 -0.00000 -0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 0.00000 0.00001 0.00000 0.00001 -3.12335 D78 0.00647 0.00000 0.00000 0.00000 0.00001 0.00647 D79 -3.06470 0.00000 0.00006 0.00000 0.00006 -3.06464 D80 0.07633 0.00000 0.00006 0.00000 0.00006 0.07640 D81 0.08924 0.00000 0.00007 -0.00000 0.00007 0.08931 D82 -3.05291 0.00000 0.00007 0.00000 0.00007 -3.05284 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00001 0.00000 0.00001 0.00986 D85 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D86 -3.13118 0.00000 0.00001 0.00000 0.00001 -3.13117 D87 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00306 -0.00000 -0.00000 0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 -0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 -0.00001 -0.00000 -0.00001 3.13343 D94 -0.00569 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D103 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.051455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185026 5.343643 7.723418 2 9 0 -0.334127 7.422716 1.451717 3 9 0 2.955973 10.171520 4.811724 4 8 0 2.720130 5.928160 5.038278 5 1 0 1.770447 5.750528 5.007000 6 7 0 5.167111 6.083874 1.617362 7 7 0 4.921021 8.146130 2.518973 8 7 0 4.750323 7.190793 3.460530 9 7 0 1.882941 7.714796 8.752390 10 7 0 -0.100264 9.168826 15.948846 11 6 0 5.168053 7.431320 1.436408 12 6 0 4.896422 5.971335 2.903402 13 6 0 4.418118 7.541567 4.817744 14 6 0 2.919283 7.320713 5.137348 15 6 0 2.016695 8.106829 4.121859 16 6 0 1.203526 7.406196 3.225200 17 6 0 0.442685 8.112286 2.303946 18 6 0 0.410083 9.510523 2.297140 19 6 0 1.250237 10.170819 3.163132 20 6 0 2.055331 9.499670 4.037481 21 6 0 2.567868 7.838283 6.474456 22 6 0 2.204857 7.114837 7.599079 23 6 0 1.744940 5.491774 9.352804 24 6 0 1.633888 6.832180 9.733935 25 6 0 1.264457 7.311063 11.075802 26 6 0 1.085434 6.428453 12.149885 27 6 0 0.734256 6.901978 13.404177 28 6 0 0.556922 8.277913 13.604447 29 6 0 0.736425 9.169574 12.537552 30 6 0 1.087128 8.685722 11.287545 31 6 0 0.194511 8.770008 14.897413 32 1 0 5.362225 7.900680 0.481583 33 1 0 4.796944 5.055714 3.467998 34 1 0 1.194181 6.323788 3.179591 35 1 0 -0.316595 10.017960 1.664610 36 1 0 2.580448 8.915160 6.605642 37 1 0 1.578748 4.609835 9.955988 38 1 0 1.225299 5.360692 12.018131 39 1 0 0.598273 6.214082 14.231558 40 1 0 0.599372 10.233991 12.694952 41 1 0 1.227940 9.367157 10.456077 42 1 0 4.677171 8.589130 4.958063 43 1 0 5.001291 6.923780 5.505814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071273 0.000000 3 F 5.690406 5.447048 0.000000 4 O 2.799638 4.942227 4.255944 0.000000 5 H 2.777833 4.457071 4.581351 0.966659 0.000000 6 N 6.835546 5.664235 5.639320 4.208875 4.810207 7 N 6.513512 5.411002 3.635976 4.013752 4.674965 8 N 5.307064 5.471814 3.732312 2.864475 3.653163 9 N 2.602384 7.635478 4.766104 4.205661 4.230715 10 N 9.354797 14.603778 11.592302 11.725913 11.615003 11 C 7.265214 5.502208 4.877986 4.607091 5.207487 12 C 5.565808 5.618945 5.004857 3.048902 3.774334 13 C 4.273232 5.824784 3.009079 2.352633 3.202156 14 C 3.337019 4.917211 2.869579 1.410206 1.949948 15 C 4.542550 3.622711 2.370887 2.466018 2.529085 16 C 5.044941 2.347316 3.638014 2.787818 2.497488 17 C 6.330230 1.343591 4.104389 4.175372 3.827186 18 C 7.068084 2.372241 3.638902 5.067888 4.830270 19 C 6.706092 3.604333 2.372213 4.865894 4.817619 20 C 5.556573 4.087717 1.364547 3.768188 3.882937 21 C 2.815973 5.815683 2.891245 2.394653 2.673580 22 C 1.775663 6.658174 4.204383 2.869043 2.961237 23 C 1.694261 8.395132 6.632348 4.444836 4.353575 24 C 2.561577 8.533285 6.093215 4.903711 4.851035 25 C 3.994580 9.756585 7.090989 6.362633 6.286625 26 C 4.688233 10.837644 8.447372 7.314198 7.207609 27 C 6.066644 12.011408 9.458129 8.653340 8.538859 28 C 6.771053 12.215325 9.308769 9.142213 9.043031 29 C 6.317601 11.273568 8.100538 8.407197 8.334764 30 C 5.007781 10.017917 6.901916 7.023118 6.966171 31 C 8.195629 13.523364 10.550405 10.566806 10.460454 32 H 8.311269 5.798106 5.449484 5.624497 6.164692 33 H 5.001362 5.999665 5.600557 2.745923 3.465686 34 H 4.752770 2.555174 4.535726 2.437163 2.000034 35 H 8.050869 2.604020 4.542864 6.109812 5.808468 36 H 3.763178 6.106151 2.222072 3.376139 3.636847 37 H 2.427019 9.159368 7.700166 5.217721 5.082363 38 H 4.400674 10.878091 8.835814 7.160649 7.043090 39 H 6.755097 12.870684 10.485864 9.439303 9.310282 40 H 7.151640 11.626909 8.228169 9.036728 8.976495 41 H 4.957026 9.343415 5.957502 6.588314 6.562527 42 H 4.938740 6.226403 2.342626 3.304120 4.063139 43 H 3.917391 6.719474 3.900372 2.532498 3.473283 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022113 6.947767 6.041543 0.000000 10 N 15.577342 14.374307 13.542483 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024706 15.536568 12 C 1.319029 2.208647 1.348635 6.806716 14.330890 13 C 3.595596 2.429559 1.440637 4.683862 12.122919 14 C 4.355778 3.397669 2.486223 3.781248 11.376365 15 C 4.504439 3.317513 2.957905 4.649021 12.061798 16 C 4.477017 3.855648 3.561116 5.577335 12.911154 17 C 5.187104 4.483622 4.554402 6.619272 13.696509 18 C 5.901978 4.717981 5.056907 6.860336 13.665515 19 C 5.868086 4.241340 4.606474 6.137766 12.895826 20 C 5.216111 3.514273 3.595381 5.044389 12.109362 21 C 5.781468 4.612802 3.777050 2.381881 9.932439 22 C 6.754167 5.852229 4.859296 1.339294 8.902307 23 C 8.479322 7.989640 6.829194 2.306809 7.773882 24 C 8.883828 8.036628 7.014014 1.343306 6.862383 25 C 10.305280 9.342757 8.376043 2.437984 5.390761 26 C 11.301012 10.507931 9.461368 3.719365 4.831938 27 C 12.619370 11.728793 10.727923 4.859967 3.508612 28 C 13.029116 11.914296 11.030208 5.061411 2.592648 29 C 12.182080 10.905512 10.120241 4.214063 3.512403 30 C 10.813340 9.585288 8.770176 2.828963 4.834357 31 C 14.432665 13.264799 12.411754 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974754 16.452453 33 H 2.149183 3.235229 2.135601 6.594462 14.023976 34 H 4.275780 4.200795 3.671073 5.784927 13.146243 35 H 6.749096 5.627282 6.073867 7.770402 14.311088 36 H 6.292054 4.771850 4.192079 2.556543 9.723478 37 H 9.196838 8.887371 7.675365 3.343945 7.714779 38 H 11.146160 10.566505 9.434385 4.079138 5.631120 39 H 13.416750 12.633432 11.584841 5.824414 3.488200 40 H 12.680722 11.251060 10.571944 4.851566 3.494552 41 H 10.218606 8.838969 8.129048 2.462087 5.654553 42 H 4.204359 2.490959 2.050196 4.792608 11.998218 43 H 3.981582 3.228281 2.077852 4.570566 11.837357 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521728 0.000000 14 C 4.331992 3.274204 1.548363 0.000000 15 C 4.195118 3.786529 2.563320 1.569670 0.000000 16 C 4.349469 3.974904 3.590004 2.570494 1.398616 17 C 4.852364 4.977830 4.738035 3.845555 2.404651 18 C 5.263290 5.746360 5.127825 4.377002 2.807341 19 C 5.082885 5.567567 4.436912 3.847903 2.401390 20 C 4.553317 4.669806 3.166345 2.589204 1.395929 21 C 5.684057 4.654039 2.501232 1.476221 2.431177 22 C 6.845378 5.531862 3.580006 2.571557 3.620844 23 C 8.840185 7.194206 5.649275 4.742802 5.854499 24 C 9.038709 7.618489 5.694217 4.797866 5.767727 25 C 10.400502 9.042907 7.011562 6.164720 7.039633 26 C 11.508785 10.011495 8.130566 7.303069 8.254296 27 C 12.773655 11.333843 9.365188 8.560967 9.447632 28 C 13.039955 11.775564 9.625860 8.842440 9.595816 29 C 12.078752 10.970467 8.706360 7.933862 8.578602 30 C 10.736498 9.600650 7.366336 6.560866 7.248881 31 C 14.412733 13.183203 10.997620 10.236391 10.948640 32 H 1.081523 3.131222 4.452257 5.289657 4.948401 33 H 3.147790 1.080289 2.853908 3.382685 4.179308 34 H 4.478502 3.729222 3.815797 2.793323 2.177989 35 H 6.068290 6.714561 6.204216 5.459484 3.890339 36 H 5.968121 5.266538 2.908671 2.193845 2.672152 37 H 9.665772 7.911992 6.561908 5.689041 6.815998 38 H 11.480666 9.845218 8.172875 7.352309 8.397541 39 H 13.641130 12.118586 10.245649 9.450734 10.382699 40 H 12.469267 11.511270 9.158732 8.425352 8.946035 41 H 10.031271 9.057167 6.730588 5.944532 6.506372 42 H 3.739458 3.335049 1.088203 2.175131 2.830192 43 H 4.104323 2.773210 1.093248 2.151297 3.496105 16 17 18 19 20 16 C 0.000000 17 C 1.387858 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372319 1.375424 0.000000 20 C 2.401668 2.744195 2.394943 1.364956 0.000000 21 C 3.550463 4.688777 4.990230 4.259313 2.993617 22 C 4.496484 5.669090 6.088603 5.470645 4.288912 23 C 6.442490 7.632126 8.228888 7.774976 6.664250 24 C 6.548156 7.632980 7.998572 7.380323 6.304182 25 C 7.851415 8.846622 9.090242 8.413606 7.413059 26 C 8.978860 10.009543 10.345620 9.736232 8.728355 27 C 10.202256 11.169825 11.413846 10.762462 9.809599 28 C 10.435840 11.302292 11.375240 10.634136 9.760366 29 C 9.489340 10.292270 10.251282 9.441729 8.608117 30 C 8.164076 9.024921 9.053512 8.260643 7.359576 31 C 11.794857 12.613072 12.623855 11.864661 11.042335 32 H 5.006668 5.250491 5.514667 5.408575 5.112409 33 H 4.300740 5.445844 6.360879 6.231884 5.252570 34 H 1.083409 2.128432 3.398354 3.847475 3.400557 35 H 3.401106 2.148686 1.088874 2.173452 3.394875 36 H 3.949718 4.870239 4.860879 3.898336 2.685675 37 H 7.298215 8.491852 9.167360 8.784952 7.691967 38 H 9.027746 10.126655 10.601102 10.077151 9.028337 39 H 11.087262 12.078713 12.382741 11.772463 10.809131 40 H 9.901395 10.606563 10.424669 9.554225 8.809701 41 H 7.492099 8.285443 8.201080 7.337127 6.473060 42 H 4.058122 5.020218 5.112487 4.179402 2.924141 43 H 4.456113 5.696086 6.169767 5.486514 4.179700 21 22 23 24 25 21 C 0.000000 22 C 1.385615 0.000000 23 C 3.803710 2.433395 0.000000 24 C 3.536774 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551352 1.471874 0.000000 26 C 6.032888 4.736462 3.022578 2.510102 1.401679 27 C 7.229097 5.992257 4.407242 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758871 2.422725 30 C 5.106523 4.161945 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625204 5.699867 4.228240 32 H 6.612628 7.825935 9.878570 10.032359 11.374393 33 H 4.663717 5.293839 6.643480 7.240355 8.685836 34 H 3.877737 4.602075 6.253331 6.588720 7.958002 35 H 6.017120 7.071334 9.156671 8.891996 9.919554 36 H 1.084911 2.090250 4.468170 3.875693 4.928213 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218785 4.854337 2.718672 2.747685 2.166441 39 H 8.166393 6.883477 5.063478 4.656517 3.406753 40 H 6.950465 6.186649 5.913620 4.627111 3.406978 41 H 4.470590 3.766929 4.062400 2.666906 2.147770 42 H 2.704141 3.906512 6.124160 5.929368 7.120871 43 H 2.774191 3.498329 5.239638 5.405998 6.718533 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401696 0.000000 29 C 2.790312 2.427558 1.401979 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719545 32 H 12.514299 13.762592 13.980086 12.975149 11.647385 33 H 9.541221 10.892281 11.450238 10.754928 9.385362 34 H 8.971564 10.251244 10.625550 9.791806 8.445657 35 H 11.171001 12.191435 12.097541 10.956709 9.815609 36 H 6.257588 7.326759 7.313276 6.217129 4.919641 37 H 2.892043 4.225765 5.273535 5.307090 4.315969 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084215 42 H 8.324146 9.472587 9.582967 8.562420 7.277368 43 H 7.728064 8.977317 9.336699 8.525140 7.200940 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868951 4.163177 0.000000 34 H 12.012106 5.209456 3.830286 0.000000 35 H 13.301342 6.175065 7.350127 4.269018 0.000000 36 H 8.629439 6.802320 5.445455 4.513842 5.832910 37 H 6.606121 10.719548 7.256006 7.000364 10.079043 38 H 4.579981 12.516295 9.271162 8.890912 11.457006 39 H 2.671917 14.649289 11.611412 11.068565 13.161864 40 H 2.675443 13.315235 11.382919 10.304639 11.070416 41 H 4.598915 10.896486 8.953188 7.887362 8.949806 42 H 10.904936 4.580627 3.836622 4.519509 6.150292 43 H 10.710548 5.131033 2.772025 4.501710 7.253186 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615566 2.222869 0.000000 39 H 8.329432 4.670700 2.453711 0.000000 40 H 6.537864 6.331843 4.959730 4.303583 0.000000 41 H 4.106024 4.796381 4.300207 4.959094 2.481745 42 H 2.686458 7.100301 8.496046 10.405574 8.899071 43 H 3.322002 6.072249 7.688410 9.799432 9.056385 41 42 43 41 H 0.000000 42 H 6.536871 0.000000 43 H 6.686807 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155464 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2438590901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000063 0.000037 -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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000377 -0.000000152 -0.000000064 2 9 -0.000000802 -0.000000230 0.000000484 3 9 -0.000000494 0.000000309 0.000000168 4 8 -0.000000885 -0.000000261 0.000000188 5 1 0.000000663 0.000000045 -0.000000047 6 7 -0.000000737 0.000000378 -0.000000263 7 7 -0.000000826 0.000000561 -0.000000359 8 7 -0.000000495 0.000000438 -0.000000239 9 7 0.000000107 -0.000000042 0.000000312 10 7 0.000001108 -0.000000354 0.000000549 11 6 -0.000000596 0.000000344 -0.000000507 12 6 -0.000000529 0.000000060 -0.000000744 13 6 -0.000000140 0.000000357 -0.000000492 14 6 -0.000000172 -0.000000002 0.000000028 15 6 -0.000000698 0.000000577 -0.000000362 16 6 -0.000000371 -0.000000215 0.000000433 17 6 -0.000000946 -0.000000311 -0.000000059 18 6 -0.000001277 -0.000000108 0.000000220 19 6 -0.000000609 0.000000292 0.000000368 20 6 -0.000000718 -0.000000486 -0.000000212 21 6 0.000000002 0.000000028 0.000000222 22 6 0.000000281 -0.000000100 -0.000000312 23 6 0.000000566 -0.000000044 0.000000280 24 6 0.000000677 -0.000000102 -0.000000375 25 6 0.000000641 -0.000000349 0.000000228 26 6 0.000000934 -0.000000292 0.000000149 27 6 0.000001079 -0.000000567 0.000000242 28 6 0.000000823 -0.000000159 0.000000525 29 6 0.000000703 -0.000000107 0.000000039 30 6 0.000000524 -0.000000002 0.000000282 31 6 0.000001244 -0.000000455 -0.000000087 32 1 -0.000001049 0.000000507 -0.000000353 33 1 -0.000000179 0.000000496 -0.000000499 34 1 -0.000000373 0.000000015 0.000000088 35 1 -0.000000976 -0.000000224 0.000000361 36 1 -0.000000171 0.000000028 -0.000000115 37 1 0.000000846 0.000000086 -0.000000094 38 1 0.000000996 -0.000000017 0.000000172 39 1 0.000001278 -0.000000238 0.000000135 40 1 0.000000585 -0.000000326 0.000000249 41 1 0.000000311 -0.000000207 0.000000250 42 1 -0.000000509 0.000000282 -0.000000368 43 1 -0.000000192 0.000000549 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000732 RMS 0.000000109 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -1.14D-10 DEPred=-6.05D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.43D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00066 0.00353 0.00386 0.00604 0.01030 Eigenvalues --- 0.01234 0.01500 0.01530 0.01713 0.01786 Eigenvalues --- 0.01811 0.01855 0.01933 0.02016 0.02056 Eigenvalues --- 0.02063 0.02065 0.02127 0.02132 0.02154 Eigenvalues --- 0.02169 0.02172 0.02200 0.02206 0.02216 Eigenvalues --- 0.02282 0.02299 0.02364 0.02480 0.02504 Eigenvalues --- 0.02512 0.03361 0.04147 0.04639 0.04838 Eigenvalues --- 0.05551 0.06226 0.06405 0.07236 0.07376 Eigenvalues --- 0.07934 0.08239 0.09486 0.12724 0.12876 Eigenvalues --- 0.15423 0.15678 0.15813 0.15963 0.15987 Eigenvalues --- 0.15999 0.16002 0.16006 0.16031 0.16094 Eigenvalues --- 0.16465 0.16534 0.19118 0.20550 0.22033 Eigenvalues --- 0.22537 0.22923 0.23196 0.23617 0.23849 Eigenvalues --- 0.23896 0.24147 0.24334 0.24873 0.25028 Eigenvalues --- 0.25048 0.25078 0.25403 0.25847 0.26290 Eigenvalues --- 0.27225 0.28127 0.31849 0.33079 0.34084 Eigenvalues --- 0.34381 0.34583 0.34956 0.35185 0.35322 Eigenvalues --- 0.35356 0.35385 0.35457 0.35528 0.35666 Eigenvalues --- 0.35846 0.35894 0.36490 0.36711 0.39513 Eigenvalues --- 0.39971 0.40489 0.41246 0.41686 0.42355 Eigenvalues --- 0.43485 0.43872 0.44500 0.45382 0.45941 Eigenvalues --- 0.46304 0.46553 0.46588 0.47872 0.48786 Eigenvalues --- 0.49009 0.50488 0.51437 0.51942 0.52150 Eigenvalues --- 0.53393 0.54179 0.55052 0.56528 0.58935 Eigenvalues --- 0.61042 0.65638 1.26563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.99731807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.68213 0.31787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 -0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 -0.00000 0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 -0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 -0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 -0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 -0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 -0.00000 0.00000 -0.00000 2.64304 R28 2.59917 0.00000 -0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 -0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 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A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25793 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 -0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 -0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 -0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 0.00000 -0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 0.00000 1.88163 A20 1.91330 -0.00000 -0.00000 0.00000 0.00000 1.91330 A21 1.83698 0.00000 -0.00000 0.00000 0.00000 1.83699 A22 1.94754 0.00000 -0.00000 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3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12335 0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D78 0.00647 0.00000 -0.00000 0.00000 -0.00000 0.00647 D79 -3.06464 -0.00000 -0.00002 -0.00000 -0.00002 -3.06466 D80 0.07640 -0.00000 -0.00002 -0.00000 -0.00002 0.07637 D81 0.08931 -0.00000 -0.00002 -0.00000 -0.00002 0.08929 D82 -3.05284 -0.00000 -0.00002 -0.00000 -0.00002 -3.05287 D83 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 -0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.658645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185027 5.343646 7.723417 2 9 0 -0.334120 7.422702 1.451705 3 9 0 2.955954 10.171525 4.811723 4 8 0 2.720130 5.928163 5.038280 5 1 0 1.770448 5.750527 5.006995 6 7 0 5.167115 6.083875 1.617372 7 7 0 4.921026 8.146133 2.518977 8 7 0 4.750322 7.190799 3.460535 9 7 0 1.882936 7.714797 8.752390 10 7 0 -0.100251 9.168821 15.948852 11 6 0 5.168061 7.431320 1.436415 12 6 0 4.896422 5.971339 2.903411 13 6 0 4.418112 7.541577 4.817747 14 6 0 2.919277 7.320717 5.137348 15 6 0 2.016690 8.106829 4.121854 16 6 0 1.203527 7.406191 3.225193 17 6 0 0.442686 8.112276 2.303935 18 6 0 0.410079 9.510514 2.297126 19 6 0 1.250226 10.170815 3.163121 20 6 0 2.055320 9.499670 4.037475 21 6 0 2.567859 7.838287 6.474455 22 6 0 2.204853 7.114840 7.599078 23 6 0 1.744944 5.491776 9.352805 24 6 0 1.633887 6.832181 9.733936 25 6 0 1.264458 7.311062 11.075803 26 6 0 1.085414 6.428449 12.149881 27 6 0 0.734239 6.901973 13.404174 28 6 0 0.556929 8.277911 13.604450 29 6 0 0.736454 9.169575 12.537561 30 6 0 1.087153 8.685723 11.287554 31 6 0 0.194522 8.770005 14.897418 32 1 0 5.362238 7.900678 0.481590 33 1 0 4.796940 5.055720 3.468008 34 1 0 1.194187 6.323783 3.179584 35 1 0 -0.316596 10.017946 1.664590 36 1 0 2.580435 8.915164 6.605641 37 1 0 1.578757 4.609835 9.955989 38 1 0 1.225257 5.360686 12.018121 39 1 0 0.598238 6.214075 14.231549 40 1 0 0.599419 10.233994 12.694967 41 1 0 1.227981 9.367161 10.456090 42 1 0 4.677159 8.589142 4.958062 43 1 0 5.001286 6.923797 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447048 0.000000 4 O 2.799635 4.942227 4.255945 0.000000 5 H 2.777837 4.457069 4.581351 0.966659 0.000000 6 N 6.835538 5.664229 5.639326 4.208871 4.810199 7 N 6.513511 5.411006 3.635987 4.013754 4.674966 8 N 5.307059 5.471812 3.732317 2.864474 3.653160 9 N 2.602384 7.635487 4.766103 4.205659 4.230720 10 N 9.354798 14.603798 11.592301 11.725911 11.615011 11 C 7.265210 5.502209 4.877996 4.607091 5.207484 12 C 5.565799 5.618939 5.004861 3.048897 3.774326 13 C 4.273230 5.824782 3.009081 2.352634 3.202156 14 C 3.337018 4.917211 2.869579 1.410206 1.949948 15 C 4.542551 3.622711 2.370887 2.466019 2.529084 16 C 5.044944 2.347316 3.638014 2.787819 2.497487 17 C 6.330233 1.343591 4.104390 4.175373 3.827185 18 C 7.068088 2.372241 3.638902 5.067889 4.830268 19 C 6.706095 3.604334 2.372213 4.865895 4.817618 20 C 5.556575 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815687 2.891245 2.394653 2.673583 22 C 1.775663 6.658180 4.204382 2.869042 2.961241 23 C 1.694260 8.395139 6.632347 4.444833 4.353580 24 C 2.561577 8.533295 6.093214 4.903708 4.851040 25 C 3.994580 9.756597 7.090988 6.362631 6.286631 26 C 4.688233 10.837647 8.447372 7.314195 7.207611 27 C 6.066644 12.011414 9.458129 8.653337 8.538862 28 C 6.771053 12.215342 9.308768 9.142211 9.043038 29 C 6.317601 11.273594 8.100535 8.407196 8.334774 30 C 5.007782 10.017943 6.901914 7.023117 6.966181 31 C 8.195629 13.523383 10.550403 10.566805 10.460461 32 H 8.311266 5.798110 5.449495 5.624498 6.164690 33 H 5.001349 5.999655 5.600559 2.745915 3.465674 34 H 4.752773 2.555174 4.535727 2.437163 2.000032 35 H 8.050875 2.604020 4.542864 6.109813 5.808467 36 H 3.763178 6.106155 2.222071 3.376139 3.636849 37 H 2.427018 9.159376 7.700165 5.217718 5.082368 38 H 4.400674 10.878084 8.835817 7.160646 7.043088 39 H 6.755097 12.870684 10.485865 9.439300 9.310282 40 H 7.151640 11.626943 8.228165 9.036728 8.976507 41 H 4.957027 9.343449 5.957498 6.588314 6.562541 42 H 4.938740 6.226399 2.342627 3.304120 4.063139 43 H 3.917387 6.719474 3.900371 2.532500 3.473285 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947768 6.041540 0.000000 10 N 15.577335 14.374305 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024706 15.536565 12 C 1.319029 2.208648 1.348635 6.806710 14.330881 13 C 3.595595 2.429558 1.440637 4.683859 12.122913 14 C 4.355776 3.397672 2.486223 3.781247 11.376364 15 C 4.504437 3.317519 2.957905 4.649026 12.061805 16 C 4.477012 3.855652 3.561114 5.577342 12.911166 17 C 5.187100 4.483627 4.554401 6.619281 13.696526 18 C 5.901976 4.717987 5.056907 6.860345 13.665534 19 C 5.868087 4.241348 4.606476 6.137774 12.895840 20 C 5.216113 3.514281 3.595383 5.044394 12.109370 21 C 5.781466 4.612805 3.777049 2.381881 9.932438 22 C 6.754162 5.852229 4.859293 1.339294 8.902307 23 C 8.479314 7.989638 6.829189 2.306809 7.773882 24 C 8.883821 8.036627 7.014010 1.343305 6.862383 25 C 10.305273 9.342757 8.376039 2.437984 5.390761 26 C 11.301007 10.507933 9.461367 3.719365 4.831938 27 C 12.619365 11.728795 10.727921 4.859967 3.508612 28 C 13.029108 11.914295 11.030203 5.061411 2.592648 29 C 12.182071 10.905508 10.120232 4.214062 3.512403 30 C 10.813331 9.585284 8.770167 2.828961 4.834357 31 C 14.432657 13.264797 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974755 16.452452 33 H 2.149183 3.235229 2.135601 6.594452 14.023963 34 H 4.275771 4.200796 3.671069 5.784934 13.146255 35 H 6.749092 5.627286 6.073865 7.770415 14.311113 36 H 6.292054 4.771855 4.192080 2.556543 9.723477 37 H 9.196828 8.887368 7.675358 3.343944 7.714780 38 H 11.146158 10.566511 9.434388 4.079139 5.631120 39 H 13.416746 12.633436 11.584841 5.824415 3.488200 40 H 12.680712 11.251054 10.571933 4.851565 3.494553 41 H 10.218595 8.838962 8.129036 2.462086 5.654553 42 H 4.204359 2.490956 2.050196 4.792607 11.998214 43 H 3.981584 3.228279 2.077852 4.570558 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521728 0.000000 14 C 4.331994 3.274202 1.548364 0.000000 15 C 4.195121 3.786526 2.563319 1.569670 0.000000 16 C 4.349470 3.974898 3.590002 2.570494 1.398616 17 C 4.852366 4.977825 4.738033 3.845555 2.404651 18 C 5.263294 5.746357 5.127823 4.377002 2.807341 19 C 5.082891 5.567566 4.436911 3.847903 2.401390 20 C 4.553323 4.669805 3.166345 2.589204 1.395929 21 C 5.684059 4.654036 2.501230 1.476221 2.431179 22 C 6.845377 5.531855 3.580003 2.571557 3.620847 23 C 8.840181 7.194197 5.649271 4.742801 5.854502 24 C 9.038706 7.618481 5.694213 4.797866 5.767731 25 C 10.400500 9.042898 7.011557 6.164720 7.039638 26 C 11.508784 10.011490 8.130567 7.303069 8.254298 27 C 12.773654 11.333837 9.365187 8.560967 9.447635 28 C 13.039952 11.775556 9.625854 8.842439 9.595822 29 C 12.078747 10.970456 8.706349 7.933861 8.578611 30 C 10.736493 9.600638 7.366326 6.560865 7.248890 31 C 14.412729 13.183193 10.997614 10.236390 10.948647 32 H 1.081523 3.131222 4.452257 5.289659 4.948405 33 H 3.147790 1.080289 2.853908 3.382680 4.179303 34 H 4.478499 3.729213 3.815795 2.793323 2.177989 35 H 6.068292 6.714556 6.204214 5.459484 3.890339 36 H 5.968124 5.266537 2.908670 2.193846 2.672155 37 H 9.665766 7.911981 6.561903 5.689040 6.816001 38 H 11.480668 9.845216 8.172881 7.352310 8.397541 39 H 13.641131 12.118582 10.245652 9.450735 10.382700 40 H 12.469261 11.511256 9.158718 8.425350 8.946047 41 H 10.031264 9.057153 6.730572 5.944530 6.506385 42 H 3.739457 3.335050 1.088203 2.175131 2.830189 43 H 4.104323 2.773213 1.093248 2.151297 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375424 0.000000 20 C 2.401668 2.744195 2.394943 1.364957 0.000000 21 C 3.550466 4.688781 4.990234 4.259316 2.993620 22 C 4.496489 5.669096 6.088609 5.470650 4.288915 23 C 6.442495 7.632133 8.228895 7.774981 6.664253 24 C 6.548162 7.632988 7.998582 7.380330 6.304186 25 C 7.851423 8.846633 9.090254 8.413616 7.413064 26 C 8.978863 10.009546 10.345626 9.736237 8.728358 27 C 10.202260 11.169831 11.413854 10.762468 9.809603 28 C 10.435850 11.302306 11.375256 10.634148 9.760373 29 C 9.489357 10.292293 10.251306 9.441747 8.608126 30 C 8.164093 9.024942 9.053535 8.260660 7.359585 31 C 11.794868 12.613088 12.623873 11.864674 11.042342 32 H 5.006670 5.250496 5.514673 5.408583 5.112417 33 H 4.300731 5.445835 6.360873 6.231880 5.252567 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870243 4.860884 3.898341 2.685679 37 H 7.298220 8.491859 9.167368 8.784958 7.691970 38 H 9.027743 10.126651 10.601100 10.077151 9.028338 39 H 11.087263 12.078715 12.382745 11.772467 10.809133 40 H 9.901416 10.606592 10.424700 9.554247 8.809713 41 H 7.492121 8.285473 8.201111 7.337149 6.473073 42 H 4.058118 5.020214 5.112483 4.179399 2.924138 43 H 4.456113 5.696085 6.169766 5.486513 4.179699 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536774 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546778 4.968495 3.758871 2.422725 30 C 5.106521 4.161944 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612630 7.825935 9.878567 10.032357 11.374393 33 H 4.663711 5.293829 6.643467 7.240343 8.685824 34 H 3.877741 4.602080 6.253337 6.588727 7.958011 35 H 6.017125 7.071343 9.156681 8.892009 9.919571 36 H 1.084911 2.090250 4.468170 3.875693 4.928213 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218787 4.854338 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656517 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766928 4.062401 2.666906 2.147770 42 H 2.704141 3.906511 6.124159 5.929366 7.120869 43 H 2.774187 3.498323 5.239631 5.405990 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401979 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514300 13.762593 13.980085 12.975147 11.647382 33 H 9.541212 10.892271 11.450225 10.754913 9.385347 34 H 8.971567 10.251248 10.625561 9.791823 8.445673 35 H 11.171009 12.191446 12.097563 10.956740 9.815639 36 H 6.257590 7.326760 7.313275 6.217127 4.919638 37 H 2.892041 4.225764 5.273536 5.307091 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324150 9.472590 9.582963 8.562410 7.277358 43 H 7.728063 8.977313 9.336687 8.525121 7.200920 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012117 5.209455 3.830274 0.000000 35 H 13.301366 6.175068 7.350120 4.269018 0.000000 36 H 8.629438 6.802324 5.445451 4.513846 5.832916 37 H 6.606121 10.719543 7.255991 7.000370 10.079054 38 H 4.579980 12.516298 9.271157 8.890908 11.457006 39 H 2.671917 14.649291 11.611404 11.068565 13.161870 40 H 2.675443 13.315231 11.382902 10.304660 11.070455 41 H 4.598915 10.896482 8.953172 7.887385 8.949845 42 H 10.904932 4.580625 3.836623 4.519505 6.150287 43 H 10.710535 5.131032 2.772030 4.501710 7.253185 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615569 2.222865 0.000000 39 H 8.329433 4.670698 2.453710 0.000000 40 H 6.537861 6.331845 4.959730 4.303583 0.000000 41 H 4.106019 4.796383 4.300207 4.959094 2.481745 42 H 2.686459 7.100299 8.496057 10.405581 8.899056 43 H 3.321998 6.072241 7.688417 9.799432 9.056360 41 42 43 41 H 0.000000 42 H 6.536854 0.000000 43 H 6.686780 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155465 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436883402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000016 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2890 2743. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000429 -0.000000084 -0.000000109 2 9 -0.000000766 -0.000000184 0.000000480 3 9 -0.000000568 0.000000184 0.000000034 4 8 -0.000000648 -0.000000108 0.000000089 5 1 0.000000409 0.000000025 -0.000000002 6 7 -0.000000529 0.000000355 -0.000000317 7 7 -0.000000937 0.000000395 -0.000000444 8 7 -0.000000346 0.000000410 -0.000000159 9 7 0.000000219 -0.000000018 0.000000042 10 7 0.000001134 -0.000000369 0.000000477 11 6 -0.000000667 0.000000474 -0.000000524 12 6 -0.000000713 0.000000251 -0.000000744 13 6 -0.000000177 0.000000282 -0.000000410 14 6 -0.000000100 0.000000009 0.000000144 15 6 -0.000000671 0.000000521 -0.000000290 16 6 -0.000000470 -0.000000105 0.000000264 17 6 -0.000000893 -0.000000343 0.000000025 18 6 -0.000001094 -0.000000112 0.000000261 19 6 -0.000000651 0.000000050 0.000000343 20 6 -0.000000713 -0.000000278 -0.000000073 21 6 -0.000000035 -0.000000010 -0.000000037 22 6 0.000000197 0.000000014 -0.000000179 23 6 0.000000570 -0.000000059 0.000000146 24 6 0.000000596 -0.000000113 -0.000000067 25 6 0.000000638 -0.000000243 0.000000228 26 6 0.000000945 -0.000000270 0.000000150 27 6 0.000001073 -0.000000379 0.000000280 28 6 0.000000876 -0.000000216 0.000000403 29 6 0.000000664 -0.000000167 0.000000146 30 6 0.000000516 -0.000000077 0.000000245 31 6 0.000001177 -0.000000432 0.000000063 32 1 -0.000001022 0.000000490 -0.000000432 33 1 -0.000000209 0.000000471 -0.000000458 34 1 -0.000000404 0.000000002 0.000000130 35 1 -0.000001044 -0.000000224 0.000000391 36 1 -0.000000171 0.000000033 -0.000000099 37 1 0.000000814 -0.000000092 0.000000014 38 1 0.000001027 -0.000000109 0.000000145 39 1 0.000001285 -0.000000252 0.000000169 40 1 0.000000568 -0.000000327 0.000000257 41 1 0.000000309 -0.000000189 0.000000195 42 1 -0.000000473 0.000000294 -0.000000370 43 1 -0.000000146 0.000000497 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000073 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= 2.23D-11 DEPred=-9.66D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 5.49D-05 DXMaxT set to 5.10D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00359 0.00384 0.00572 0.01016 Eigenvalues --- 0.01235 0.01499 0.01532 0.01712 0.01786 Eigenvalues --- 0.01811 0.01858 0.01893 0.02016 0.02059 Eigenvalues --- 0.02063 0.02074 0.02127 0.02132 0.02164 Eigenvalues --- 0.02169 0.02173 0.02200 0.02206 0.02229 Eigenvalues --- 0.02281 0.02299 0.02371 0.02479 0.02502 Eigenvalues --- 0.02513 0.03352 0.04178 0.04647 0.04840 Eigenvalues --- 0.05552 0.06229 0.06391 0.07232 0.07384 Eigenvalues --- 0.07901 0.08225 0.09450 0.12730 0.12877 Eigenvalues --- 0.15419 0.15675 0.15787 0.15962 0.15987 Eigenvalues --- 0.16000 0.16002 0.16006 0.16026 0.16088 Eigenvalues --- 0.16478 0.16586 0.19110 0.20518 0.22031 Eigenvalues --- 0.22529 0.22908 0.23179 0.23620 0.23856 Eigenvalues --- 0.23888 0.24158 0.24347 0.24852 0.25006 Eigenvalues --- 0.25055 0.25079 0.25295 0.25847 0.26402 Eigenvalues --- 0.27076 0.28111 0.31877 0.33058 0.34050 Eigenvalues --- 0.34357 0.34576 0.34953 0.35185 0.35320 Eigenvalues --- 0.35356 0.35385 0.35453 0.35529 0.35667 Eigenvalues --- 0.35827 0.35891 0.36414 0.36633 0.39596 Eigenvalues --- 0.39906 0.40442 0.41233 0.41694 0.42355 Eigenvalues --- 0.43485 0.43900 0.44464 0.45367 0.45811 Eigenvalues --- 0.46294 0.46532 0.46595 0.47727 0.48783 Eigenvalues --- 0.48894 0.50570 0.51431 0.51988 0.52145 Eigenvalues --- 0.53427 0.54183 0.55029 0.56533 0.59074 Eigenvalues --- 0.60957 0.65576 1.26577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.92843341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00941662D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23251 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 -0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89545 0.00000 0.00000 0.00000 0.00000 -2.89545 D6 -0.80123 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26808 0.00000 0.00000 0.00000 0.00000 1.26808 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13615 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11170 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00001 0.00001 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13536 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78718 D21 -0.32823 0.00000 0.00000 0.00000 0.00000 -0.32822 D22 -2.40494 0.00000 0.00000 0.00000 0.00000 -2.40494 D23 -1.31345 0.00000 0.00000 0.00000 0.00000 -1.31344 D24 2.85434 0.00000 0.00000 0.00001 0.00001 2.85435 D25 0.77762 0.00000 0.00000 0.00001 0.00001 0.77763 D26 0.01057 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00001 0.00001 1.13677 D31 -0.96894 0.00000 0.00000 0.00001 0.00001 -0.96894 D32 -3.02058 0.00000 0.00000 0.00001 0.00001 -3.02057 D33 -3.05544 0.00000 0.00000 0.00001 0.00001 -3.05543 D34 1.12205 -0.00000 0.00000 0.00001 0.00001 1.12205 D35 -0.92959 -0.00000 0.00000 0.00001 0.00001 -0.92958 D36 -0.97043 0.00000 0.00000 0.00001 0.00001 -0.97043 D37 -3.07614 -0.00000 0.00000 0.00001 0.00001 -3.07613 D38 1.15541 -0.00000 0.00000 0.00001 0.00001 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04613 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11149 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00006 0.00006 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.002592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185008 5.343644 7.723416 2 9 0 -0.334113 7.422728 1.451695 3 9 0 2.955975 10.171519 4.811726 4 8 0 2.720111 5.928159 5.038281 5 1 0 1.770427 5.750532 5.006991 6 7 0 5.167102 6.083872 1.617367 7 7 0 4.921035 8.146126 2.518988 8 7 0 4.750317 7.190787 3.460538 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948855 11 6 0 5.168066 7.431319 1.436421 12 6 0 4.896399 5.971329 2.903404 13 6 0 4.418109 7.541559 4.817752 14 6 0 2.919271 7.320711 5.137349 15 6 0 2.016694 8.106832 4.121852 16 6 0 1.203528 7.406202 3.225188 17 6 0 0.442698 8.112295 2.303928 18 6 0 0.410105 9.510532 2.297117 19 6 0 1.250256 10.170825 3.163115 20 6 0 2.055339 9.499672 4.037473 21 6 0 2.567856 7.838284 6.474456 22 6 0 2.204845 7.114838 7.599078 23 6 0 1.744929 5.491776 9.352805 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085482 6.428456 12.149899 27 6 0 0.734307 6.901979 13.404192 28 6 0 0.556931 8.277910 13.604453 29 6 0 0.736388 9.169569 12.537548 30 6 0 1.087088 8.685718 11.287541 31 6 0 0.194524 8.770004 14.897421 32 1 0 5.362254 7.900683 0.481601 33 1 0 4.796903 5.055707 3.467992 34 1 0 1.194178 6.323794 3.179580 35 1 0 -0.316561 10.017973 1.664576 36 1 0 2.580439 8.915160 6.605642 37 1 0 1.578732 4.609837 9.955988 38 1 0 1.225383 5.360699 12.018151 39 1 0 0.598360 6.214086 14.231581 40 1 0 0.599302 10.233983 12.694942 41 1 0 1.227865 9.367152 10.456065 42 1 0 4.677165 8.589119 4.958074 43 1 0 5.001276 6.923768 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071283 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777841 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664217 5.639315 4.208879 4.810204 7 N 6.513510 5.411007 3.635977 4.013761 4.674971 8 N 5.307059 5.471807 3.732310 2.864479 3.653162 9 N 2.602385 7.635494 4.766103 4.205658 4.230723 10 N 9.354796 14.603807 11.592306 11.725909 11.615012 11 C 7.265214 5.502207 4.877984 4.607100 5.207491 12 C 5.565802 5.618921 5.004852 3.048901 3.774325 13 C 4.273225 5.824781 3.009081 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466020 2.529084 16 C 5.044948 2.347316 3.638015 2.787819 2.497486 17 C 6.330239 1.343591 4.104390 4.175374 3.827184 18 C 7.068095 2.372241 3.638903 5.067890 4.830269 19 C 6.706101 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775663 6.658185 4.204382 2.869040 2.961244 23 C 1.694261 8.395149 6.632347 4.444831 4.353585 24 C 2.561577 8.533304 6.093214 4.903706 4.851044 25 C 3.994579 9.756608 7.090989 6.362630 6.286634 26 C 4.688232 10.837684 8.447369 7.314193 7.207625 27 C 6.066643 12.011448 9.458127 8.653335 8.538873 28 C 6.771052 12.215352 9.308771 9.142209 9.043040 29 C 6.317600 11.273578 8.100543 8.407194 8.334767 30 C 5.007781 10.017925 6.901921 7.023115 6.966173 31 C 8.195627 13.523393 10.550407 10.566802 10.460462 32 H 8.311271 5.798113 5.449482 5.624509 6.164699 33 H 5.001353 5.999630 5.600551 2.745914 3.465668 34 H 4.752777 2.555174 4.535727 2.437164 2.000031 35 H 8.050884 2.604021 4.542864 6.109814 5.808468 36 H 3.763178 6.106156 2.222071 3.376138 3.636850 37 H 2.427019 9.159385 7.700165 5.217717 5.082372 38 H 4.400673 10.878143 8.835808 7.160644 7.043111 39 H 6.755096 12.870734 10.485861 9.439298 9.310299 40 H 7.151639 11.626909 8.228177 9.036726 8.976494 41 H 4.957026 9.343406 5.957511 6.588312 6.562524 42 H 4.938732 6.226402 2.342628 3.304120 4.063139 43 H 3.917381 6.719471 3.900374 2.532499 3.473283 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947763 6.041538 0.000000 10 N 15.577338 14.374301 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024704 15.536563 12 C 1.319029 2.208648 1.348635 6.806711 14.330884 13 C 3.595595 2.429558 1.440637 4.683856 12.122912 14 C 4.355777 3.397673 2.486223 3.781247 11.376365 15 C 4.504429 3.317516 2.957899 4.649030 12.061810 16 C 4.477004 3.855653 3.561109 5.577347 12.911172 17 C 5.187086 4.483626 4.554394 6.619288 13.696536 18 C 5.901956 4.717979 5.056897 6.860354 13.665547 19 C 5.868067 4.241335 4.606465 6.137782 12.895853 20 C 5.216098 3.514271 3.595374 5.044398 12.109379 21 C 5.781467 4.612802 3.777048 2.381881 9.932439 22 C 6.754164 5.852227 4.859291 1.339294 8.902307 23 C 8.479319 7.989635 6.829187 2.306809 7.773880 24 C 8.883823 8.036622 7.014007 1.343305 6.862383 25 C 10.305275 9.342751 8.376036 2.437984 5.390760 26 C 11.300999 10.507916 9.461351 3.719363 4.831937 27 C 12.619359 11.728779 10.727907 4.859966 3.508612 28 C 13.029110 11.914290 11.030201 5.061411 2.592648 29 C 12.182082 10.905515 10.120243 4.214065 3.512403 30 C 10.813343 9.585292 8.770179 2.828965 4.834357 31 C 14.432660 13.264793 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974753 16.452448 33 H 2.149183 3.235229 2.135601 6.594456 14.023970 34 H 4.275769 4.200802 3.671067 5.784938 13.146258 35 H 6.749069 5.627276 6.073854 7.770426 14.311131 36 H 6.292051 4.771849 4.192077 2.556543 9.723480 37 H 9.196836 8.887367 7.675358 3.343944 7.714774 38 H 11.146140 10.566482 9.434359 4.079135 5.631120 39 H 13.416734 12.633413 11.584820 5.824413 3.488199 40 H 12.680729 11.251069 10.571953 4.851568 3.494553 41 H 10.218615 8.838982 8.129061 2.462091 5.654553 42 H 4.204358 2.490955 2.050195 4.792599 11.998208 43 H 3.981584 3.228278 2.077853 4.570557 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521728 0.000000 14 C 4.331995 3.274199 1.548364 0.000000 15 C 4.195117 3.786514 2.563319 1.569670 0.000000 16 C 4.349469 3.974884 3.590001 2.570494 1.398616 17 C 4.852361 4.977807 4.738032 3.845555 2.404651 18 C 5.263281 5.746336 5.127822 4.377002 2.807341 19 C 5.082874 5.567547 4.436909 3.847903 2.401390 20 C 4.553310 4.669791 3.166343 2.589204 1.395929 21 C 5.684058 4.654036 2.501230 1.476221 2.431181 22 C 6.845377 5.531857 3.580000 2.571556 3.620850 23 C 8.840183 7.194200 5.649266 4.742800 5.854506 24 C 9.038705 7.618482 5.694208 4.797864 5.767735 25 C 10.400498 9.042900 7.011553 6.164719 7.039643 26 C 11.508772 10.011480 8.130546 7.303065 8.254310 27 C 12.773643 11.333829 9.365170 8.560964 9.447646 28 C 13.039950 11.775558 9.625852 8.842439 9.595827 29 C 12.078755 10.970468 8.706362 7.933864 8.578609 30 C 10.736501 9.600652 7.366340 6.560869 7.248888 31 C 14.412728 13.183196 10.997612 10.236391 10.948652 32 H 1.081523 3.131222 4.452256 5.289662 4.948403 33 H 3.147790 1.080289 2.853909 3.382676 4.179289 34 H 4.478504 3.729202 3.815795 2.793323 2.177989 35 H 6.068275 6.714534 6.204211 5.459485 3.890339 36 H 5.968119 5.266534 2.908670 2.193846 2.672156 37 H 9.665770 7.911986 6.561899 5.689039 6.816005 38 H 11.480646 9.845194 8.172845 7.352302 8.397557 39 H 13.641114 12.118567 10.245625 9.450730 10.382715 40 H 12.469275 11.511277 9.158742 8.425356 8.946041 41 H 10.031282 9.057177 6.730603 5.944536 6.506375 42 H 3.739456 3.335051 1.088202 2.175130 2.830190 43 H 4.104322 2.773216 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744195 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496492 5.669101 6.088615 5.470655 4.288918 23 C 6.442501 7.632142 8.228905 7.774990 6.664258 24 C 6.548168 7.632997 7.998592 7.380339 6.304191 25 C 7.851430 8.846643 9.090267 8.413626 7.413071 26 C 8.978885 10.009577 10.345658 9.736260 8.728370 27 C 10.202280 11.169860 11.413885 10.762491 9.809616 28 C 10.435856 11.302316 11.375270 10.634160 9.760381 29 C 9.489348 10.292282 10.251300 9.441746 8.608129 30 C 8.164083 9.024930 9.053526 8.260657 7.359586 31 C 11.794874 12.613098 12.623886 11.864687 11.042351 32 H 5.006673 5.250494 5.514661 5.408566 5.112404 33 H 4.300711 5.445813 6.360850 6.231861 5.252553 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870245 4.860886 3.898343 2.685680 37 H 7.298226 8.491868 9.167377 8.784965 7.691974 38 H 9.027777 10.126698 10.601146 10.077182 9.028353 39 H 11.087292 12.078755 12.382787 11.772497 10.809149 40 H 9.901397 10.606567 10.424679 9.554238 8.809712 41 H 7.492095 8.285439 8.201080 7.337132 6.473067 42 H 4.058120 5.020217 5.112485 4.179400 2.924139 43 H 4.456111 5.696083 6.169765 5.486512 4.179699 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022577 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472070 5.546780 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612629 7.825935 9.878569 10.032356 11.374390 33 H 4.663712 5.293832 6.643472 7.240346 8.685829 34 H 3.877742 4.602083 6.253342 6.588733 7.958016 35 H 6.017129 7.071350 9.156694 8.892023 9.919587 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950469 6.186652 5.913617 4.627111 3.406977 41 H 4.470595 3.766932 4.062398 2.666907 2.147770 42 H 2.704136 3.906504 6.124149 5.929356 7.120859 43 H 2.774189 3.498321 5.239624 5.405985 6.718520 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514288 13.762582 13.980081 12.975152 11.647388 33 H 9.541204 10.892266 11.450231 10.754929 9.385363 34 H 8.971588 10.251267 10.625565 9.791812 8.445661 35 H 11.171049 12.191485 12.097581 10.956733 9.815629 36 H 6.257586 7.326758 7.313278 6.217134 4.919646 37 H 2.892043 4.225763 5.273531 5.307085 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324121 9.472564 9.582956 8.562422 7.277371 43 H 7.728035 8.977290 9.336687 8.525142 7.200944 31 32 33 34 35 31 C 0.000000 32 H 15.338742 0.000000 33 H 12.868944 4.163177 0.000000 34 H 12.012121 5.209464 3.830255 0.000000 35 H 13.301383 6.175053 7.350095 4.269019 0.000000 36 H 8.629441 6.802318 5.445451 4.513846 5.832918 37 H 6.606116 10.719548 7.255998 7.000375 10.079066 38 H 4.579980 12.516278 9.271137 8.890943 11.457063 39 H 2.671917 14.649274 11.611392 11.068593 13.161923 40 H 2.675443 13.315243 11.382926 10.304639 11.070430 41 H 4.598915 10.896496 8.953198 7.887357 8.949809 42 H 10.904925 4.580623 3.836624 4.519507 6.150289 43 H 10.710535 5.131030 2.772034 4.501708 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615559 2.222873 0.000000 39 H 8.329428 4.670699 2.453711 0.000000 40 H 6.537872 6.331837 4.959730 4.303584 0.000000 41 H 4.106033 4.796376 4.300207 4.959094 2.481745 42 H 2.686455 7.100290 8.496010 10.405544 8.899082 43 H 3.322002 6.072236 7.688366 9.799396 9.056397 41 42 43 41 H 0.000000 42 H 6.536888 0.000000 43 H 6.686827 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155473 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2438839360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2304 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000345 -0.000000073 -0.000000038 2 9 -0.000000783 -0.000000206 0.000000419 3 9 -0.000000557 0.000000114 -0.000000054 4 8 -0.000000327 -0.000000034 -0.000000061 5 1 0.000000188 0.000000016 0.000000044 6 7 -0.000000959 0.000000342 -0.000000520 7 7 -0.000000455 0.000000383 -0.000000382 8 7 -0.000000766 0.000000327 -0.000000403 9 7 0.000000261 -0.000000081 0.000000024 10 7 0.000001161 -0.000000368 0.000000446 11 6 -0.000000723 0.000000510 -0.000000438 12 6 0.000000005 0.000000339 -0.000000501 13 6 -0.000000492 0.000000308 -0.000000463 14 6 -0.000000137 0.000000192 0.000000061 15 6 -0.000000531 0.000000224 -0.000000108 16 6 -0.000000463 -0.000000033 0.000000192 17 6 -0.000000863 -0.000000168 0.000000119 18 6 -0.000000961 -0.000000141 0.000000271 19 6 -0.000000837 -0.000000041 0.000000158 20 6 -0.000000738 -0.000000111 0.000000172 21 6 -0.000000063 -0.000000023 -0.000000188 22 6 0.000000144 0.000000029 0.000000024 23 6 0.000000646 -0.000000001 0.000000101 24 6 0.000000484 -0.000000206 0.000000112 25 6 0.000000629 -0.000000207 0.000000157 26 6 0.000000967 -0.000000235 0.000000044 27 6 0.000001032 -0.000000311 0.000000284 28 6 0.000000907 -0.000000270 0.000000326 29 6 0.000000683 -0.000000168 0.000000215 30 6 0.000000561 -0.000000222 0.000000162 31 6 0.000001110 -0.000000395 0.000000218 32 1 -0.000001040 0.000000469 -0.000000460 33 1 -0.000000212 0.000000411 -0.000000409 34 1 -0.000000438 -0.000000021 0.000000143 35 1 -0.000001060 -0.000000251 0.000000436 36 1 -0.000000188 0.000000082 -0.000000074 37 1 0.000000832 -0.000000067 0.000000002 38 1 0.000001017 -0.000000135 0.000000131 39 1 0.000001267 -0.000000272 0.000000200 40 1 0.000000576 -0.000000286 0.000000276 41 1 0.000000336 -0.000000167 0.000000179 42 1 -0.000000422 0.000000316 -0.000000419 43 1 -0.000000135 0.000000433 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000050 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -2.27D-11 DEPred=-1.00D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.29D-04 DXMaxT set to 5.10D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00335 0.00402 0.00549 0.01005 Eigenvalues --- 0.01235 0.01494 0.01532 0.01716 0.01786 Eigenvalues --- 0.01811 0.01853 0.01920 0.02016 0.02058 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02165 Eigenvalues --- 0.02169 0.02172 0.02200 0.02207 0.02218 Eigenvalues --- 0.02283 0.02300 0.02366 0.02481 0.02504 Eigenvalues --- 0.02517 0.03421 0.04141 0.04657 0.04848 Eigenvalues --- 0.05558 0.06225 0.06406 0.07278 0.07366 Eigenvalues --- 0.07882 0.08225 0.09447 0.12770 0.12877 Eigenvalues --- 0.15452 0.15669 0.15808 0.15963 0.15987 Eigenvalues --- 0.16001 0.16003 0.16006 0.16022 0.16093 Eigenvalues --- 0.16466 0.16623 0.19103 0.20545 0.22032 Eigenvalues --- 0.22495 0.22919 0.23192 0.23621 0.23863 Eigenvalues --- 0.23898 0.24169 0.24344 0.24859 0.24980 Eigenvalues --- 0.25060 0.25082 0.25244 0.25847 0.26483 Eigenvalues --- 0.27072 0.28113 0.31894 0.33086 0.34076 Eigenvalues --- 0.34359 0.34572 0.34953 0.35188 0.35320 Eigenvalues --- 0.35357 0.35386 0.35451 0.35528 0.35665 Eigenvalues --- 0.35825 0.35891 0.36415 0.36600 0.39674 Eigenvalues --- 0.39863 0.40484 0.41215 0.41689 0.42356 Eigenvalues --- 0.43488 0.43855 0.44488 0.45367 0.45740 Eigenvalues --- 0.46297 0.46541 0.46600 0.47605 0.48803 Eigenvalues --- 0.48934 0.50586 0.51467 0.51942 0.52144 Eigenvalues --- 0.53461 0.54191 0.54974 0.56531 0.59090 Eigenvalues --- 0.60612 0.65655 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.46900326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.18124711D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10621 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26808 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 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D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00001 -0.00001 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00001 -0.00001 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00001 -0.00001 -3.02058 D33 -3.05543 0.00000 0.00000 -0.00001 -0.00001 -3.05544 D34 1.12205 -0.00000 0.00000 -0.00001 -0.00001 1.12204 D35 -0.92958 -0.00000 0.00000 -0.00001 -0.00001 -0.92959 D36 -0.97043 -0.00000 0.00000 -0.00001 -0.00001 -0.97044 D37 -3.07613 -0.00000 0.00000 -0.00001 -0.00001 -3.07614 D38 1.15542 -0.00000 0.00000 -0.00001 -0.00001 1.15541 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04613 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12467 -0.00000 0.00000 0.00000 0.00000 -3.12467 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07892 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D79 -3.06460 -0.00000 0.00000 -0.00008 -0.00008 -3.06468 D80 0.07643 -0.00000 0.00000 -0.00008 -0.00008 0.07635 D81 0.08935 -0.00000 0.00000 -0.00009 -0.00009 0.08926 D82 -3.05280 -0.00000 0.00000 -0.00008 -0.00008 -3.05289 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00306 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00001 0.00001 -0.00569 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.553625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185028 5.343647 7.723418 2 9 0 -0.334114 7.422687 1.451697 3 9 0 2.955938 10.171527 4.811722 4 8 0 2.720131 5.928164 5.038283 5 1 0 1.770450 5.750526 5.006993 6 7 0 5.167115 6.083879 1.617375 7 7 0 4.921033 8.146139 2.518980 8 7 0 4.750321 7.190806 3.460537 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100243 9.168820 15.948856 11 6 0 5.168068 7.431325 1.436418 12 6 0 4.896418 5.971345 2.903414 13 6 0 4.418108 7.541586 4.817748 14 6 0 2.919274 7.320719 5.137349 15 6 0 2.016686 8.106827 4.121851 16 6 0 1.203529 7.406184 3.225189 17 6 0 0.442687 8.112266 2.303928 18 6 0 0.410075 9.510503 2.297116 19 6 0 1.250218 10.170808 3.163113 20 6 0 2.055311 9.499668 4.037472 21 6 0 2.567855 7.838289 6.474455 22 6 0 2.204852 7.114841 7.599079 23 6 0 1.744946 5.491776 9.352805 24 6 0 1.633887 6.832181 9.733937 25 6 0 1.264459 7.311062 11.075805 26 6 0 1.085393 6.428446 12.149877 27 6 0 0.734220 6.901970 13.404170 28 6 0 0.556934 8.277910 13.604453 29 6 0 0.736479 9.169577 12.537570 30 6 0 1.087177 8.685725 11.287562 31 6 0 0.194528 8.770004 14.897421 32 1 0 5.362249 7.900682 0.481594 33 1 0 4.796930 5.055726 3.468010 34 1 0 1.194193 6.323776 3.179581 35 1 0 -0.316598 10.017933 1.664575 36 1 0 2.580427 8.915166 6.605641 37 1 0 1.578763 4.609835 9.955990 38 1 0 1.225217 5.360682 12.018112 39 1 0 0.598202 6.214071 14.231542 40 1 0 0.599463 10.233997 12.694980 41 1 0 1.228021 9.367164 10.456103 42 1 0 4.677149 8.589152 4.958060 43 1 0 5.001285 6.923811 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581350 0.966658 0.000000 6 N 6.835535 5.664219 5.639328 4.208870 4.810194 7 N 6.513513 5.411012 3.635995 4.013760 4.674970 8 N 5.307059 5.471809 3.732320 2.864475 3.653158 9 N 2.602384 7.635495 4.766102 4.205658 4.230724 10 N 9.354798 14.603811 11.592300 11.725910 11.615016 11 C 7.265211 5.502210 4.878002 4.607094 5.207485 12 C 5.565795 5.618927 5.004861 3.048894 3.774318 13 C 4.273230 5.824780 3.009081 2.352635 3.202156 14 C 3.337018 4.917211 2.869579 1.410206 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529083 16 C 5.044945 2.347316 3.638014 2.787819 2.497485 17 C 6.330235 1.343591 4.104390 4.175374 3.827183 18 C 7.068090 2.372241 3.638903 5.067889 4.830267 19 C 6.706097 3.604334 2.372213 4.865895 4.817617 20 C 5.556576 4.087717 1.364548 3.768189 3.882935 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775663 6.658185 4.204381 2.869040 2.961245 23 C 1.694260 8.395143 6.632346 4.444831 4.353583 24 C 2.561577 8.533301 6.093213 4.903707 4.851044 25 C 3.994580 9.756606 7.090987 6.362630 6.286635 26 C 4.688233 10.837646 8.447373 7.314193 7.207612 27 C 6.066644 12.011416 9.458129 8.653336 8.538863 28 C 6.771054 12.215354 9.308766 9.142210 9.043043 29 C 6.317602 11.273614 8.100532 8.407195 8.334782 30 C 5.007782 10.017963 6.901911 7.023117 6.966190 31 C 8.195629 13.523396 10.550402 10.566803 10.460466 32 H 8.311268 5.798115 5.449503 5.624503 6.164692 33 H 5.001342 5.999637 5.600557 2.745906 3.465660 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050879 2.604021 4.542864 6.109814 5.808467 36 H 3.763178 6.106160 2.222071 3.376138 3.636851 37 H 2.427018 9.159380 7.700164 5.217716 5.082371 38 H 4.400674 10.878075 8.835819 7.160644 7.043086 39 H 6.755097 12.870680 10.485866 9.439298 9.310282 40 H 7.151641 11.626971 8.228161 9.036727 8.976518 41 H 4.957027 9.343478 5.957493 6.588314 6.562553 42 H 4.938742 6.226394 2.342625 3.304120 4.063138 43 H 3.917389 6.719473 3.900370 2.532503 3.473288 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022106 6.947770 6.041539 0.000000 10 N 15.577332 14.374306 13.542475 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024707 15.536565 12 C 1.319029 2.208648 1.348635 6.806706 14.330877 13 C 3.595596 2.429558 1.440637 4.683858 12.122910 14 C 4.355775 3.397677 2.486224 3.781247 11.376364 15 C 4.504434 3.317525 2.957904 4.649030 12.061810 16 C 4.477004 3.855658 3.561111 5.577347 12.911174 17 C 5.187092 4.483634 4.554398 6.619288 13.696538 18 C 5.901968 4.717992 5.056904 6.860353 13.665547 19 C 5.868081 4.241353 4.606474 6.137780 12.895850 20 C 5.216110 3.514288 3.595383 5.044397 12.109374 21 C 5.781465 4.612809 3.777049 2.381881 9.932438 22 C 6.754159 5.852232 4.859291 1.339294 8.902307 23 C 8.479311 7.989639 6.829188 2.306809 7.773883 24 C 8.883818 8.036629 7.014009 1.343305 6.862384 25 C 10.305270 9.342758 8.376037 2.437984 5.390761 26 C 11.301008 10.507939 9.461370 3.719366 4.831938 27 C 12.619365 11.728799 10.727923 4.859968 3.508612 28 C 13.029106 11.914296 11.030201 5.061411 2.592648 29 C 12.182065 10.905506 10.120227 4.214062 3.512404 30 C 10.813326 9.585282 8.770161 2.828961 4.834357 31 C 14.432654 13.264798 12.411746 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974757 16.452453 33 H 2.149183 3.235229 2.135601 6.594446 14.023957 34 H 4.275762 4.200801 3.671065 5.784939 13.146263 35 H 6.749082 5.627290 6.073861 7.770425 14.311131 36 H 6.292053 4.771859 4.192080 2.556543 9.723477 37 H 9.196824 8.887369 7.675357 3.343944 7.714781 38 H 11.146161 10.566520 9.434395 4.079141 5.631119 39 H 13.416748 12.633442 11.584846 5.824415 3.488199 40 H 12.680704 11.251049 10.571924 4.851564 3.494553 41 H 10.218587 8.838957 8.129027 2.462084 5.654553 42 H 4.204359 2.490954 2.050195 4.792607 11.998212 43 H 3.981586 3.228276 2.077853 4.570554 11.837337 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521728 0.000000 14 C 4.331997 3.274198 1.548364 0.000000 15 C 4.195124 3.786520 2.563318 1.569670 0.000000 16 C 4.349471 3.974887 3.590000 2.570494 1.398616 17 C 4.852368 4.977815 4.738031 3.845555 2.404651 18 C 5.263295 5.746347 5.127821 4.377002 2.807341 19 C 5.082892 5.567559 4.436909 3.847903 2.401389 20 C 4.553326 4.669801 3.166343 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845378 5.531852 3.580002 2.571556 3.620850 23 C 8.840181 7.194193 5.649271 4.742801 5.854504 24 C 9.038707 7.618477 5.694212 4.797865 5.767734 25 C 10.400500 9.042895 7.011556 6.164720 7.039642 26 C 11.508788 10.011490 8.130571 7.303069 8.254300 27 C 12.773657 11.333836 9.365190 8.560967 9.447637 28 C 13.039952 11.775552 9.625852 8.842439 9.595827 29 C 12.078744 10.970449 8.706342 7.933860 8.578618 30 C 10.736490 9.600631 7.366318 6.560864 7.248898 31 C 14.412729 13.183189 10.997611 10.236390 10.948652 32 H 1.081523 3.131222 4.452256 5.289663 4.948410 33 H 3.147790 1.080289 2.853909 3.382673 4.179292 34 H 4.478500 3.729201 3.815793 2.793323 2.177989 35 H 6.068290 6.714546 6.204211 5.459485 3.890339 36 H 5.968126 5.266534 2.908669 2.193846 2.672158 37 H 9.665765 7.911977 6.561903 5.689039 6.816003 38 H 11.480675 9.845220 8.172891 7.352312 8.397540 39 H 13.641135 12.118584 10.245657 9.450735 10.382700 40 H 12.469256 11.511247 9.158707 8.425349 8.946056 41 H 10.031259 9.057143 6.730560 5.944528 6.506396 42 H 3.739455 3.335051 1.088202 2.175130 2.830185 43 H 4.104322 2.773217 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259319 2.993621 22 C 4.496492 5.669101 6.088615 5.470654 4.288917 23 C 6.442498 7.632137 8.228900 7.774985 6.664255 24 C 6.548167 7.632994 7.998589 7.380336 6.304189 25 C 7.851429 8.846641 9.090263 8.413622 7.413068 26 C 8.978863 10.009547 10.345628 9.736239 8.728359 27 C 10.202262 11.169834 11.413858 10.762472 9.809605 28 C 10.435858 11.302317 11.375268 10.634157 9.760377 29 C 9.489369 10.292310 10.251325 9.441760 8.608132 30 C 8.164106 9.024960 9.053554 8.260673 7.359592 31 C 11.794876 12.613099 12.623886 11.864684 11.042347 32 H 5.006675 5.250501 5.514678 5.408588 5.112423 33 H 4.300715 5.445820 6.360859 6.231869 5.252559 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949726 4.870248 4.860889 3.898345 2.685681 37 H 7.298223 8.491863 9.167373 8.784961 7.691971 38 H 9.027738 10.126645 10.601096 10.077150 9.028338 39 H 11.087261 12.078713 12.382745 11.772468 10.809134 40 H 9.901433 10.606615 10.424725 9.554264 8.809721 41 H 7.492140 8.285497 8.201136 7.337168 6.473082 42 H 4.058114 5.020209 5.112478 4.179393 2.924134 43 H 4.456112 5.696085 6.169765 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536774 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032890 4.736464 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798116 29 C 6.472064 5.546778 4.968495 3.758872 2.422725 30 C 5.106520 4.161944 3.791735 2.479570 1.402130 31 C 8.800405 7.748985 6.625205 5.699867 4.228240 32 H 6.612634 7.825937 9.878568 10.032359 11.374394 33 H 4.663705 5.293822 6.643460 7.240336 8.685818 34 H 3.877743 4.602084 6.253339 6.588732 7.958016 35 H 6.017130 7.071349 9.156688 8.892019 9.919583 36 H 1.084911 2.090250 4.468170 3.875693 4.928213 37 H 4.849979 3.496008 1.081327 2.234092 2.940986 38 H 6.218790 4.854340 2.718670 2.747686 2.166441 39 H 8.166395 6.883479 5.063477 4.656518 3.406753 40 H 6.950461 6.186648 5.913622 4.627111 3.406978 41 H 4.470585 3.766928 4.062402 2.666906 2.147770 42 H 2.704140 3.906511 6.124161 5.929367 7.120869 43 H 2.774184 3.498320 5.239631 5.405987 6.718520 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514304 13.762597 13.980086 12.975145 11.647381 33 H 9.541209 10.892269 11.450219 10.754903 9.385337 34 H 8.971566 10.251249 10.625568 9.791835 8.445685 35 H 11.171013 12.191453 12.097579 10.956764 9.815662 36 H 6.257592 7.326762 7.313275 6.217125 4.919636 37 H 2.892041 4.225764 5.273537 5.307093 4.315972 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324157 9.472595 9.582963 8.562403 7.277350 43 H 7.728067 8.977315 9.336682 8.525108 7.200907 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868932 4.163177 0.000000 34 H 12.012125 5.209458 3.830255 0.000000 35 H 13.301383 6.175070 7.350105 4.269019 0.000000 36 H 8.629438 6.802328 5.445447 4.513849 5.832922 37 H 6.606122 10.719544 7.255984 7.000372 10.079061 38 H 4.579980 12.516305 9.271159 8.890903 11.457002 39 H 2.671917 14.649296 11.611404 11.068563 13.161872 40 H 2.675443 13.315228 11.382890 10.304676 11.070487 41 H 4.598915 10.896478 8.953159 7.887402 8.949877 42 H 10.904930 4.580622 3.836625 4.519501 6.150281 43 H 10.710529 5.131030 2.772037 4.501711 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615572 2.222862 0.000000 39 H 8.329436 4.670697 2.453709 0.000000 40 H 6.537858 6.331847 4.959729 4.303583 0.000000 41 H 4.106015 4.796385 4.300207 4.959094 2.481745 42 H 2.686457 7.100300 8.496070 10.405590 8.899044 43 H 3.321994 6.072241 7.688430 9.799439 9.056342 41 42 43 41 H 0.000000 42 H 6.536839 0.000000 43 H 6.686759 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155468 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435587141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000065 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1953. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2304 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1953. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000461 -0.000000115 -0.000000076 2 9 -0.000000732 -0.000000147 0.000000467 3 9 -0.000000537 0.000000217 0.000000051 4 8 -0.000000384 -0.000000039 -0.000000017 5 1 0.000000188 0.000000012 0.000000039 6 7 -0.000000359 0.000000420 -0.000000333 7 7 -0.000001035 0.000000369 -0.000000540 8 7 -0.000000255 0.000000398 -0.000000126 9 7 0.000000264 -0.000000079 -0.000000049 10 7 0.000001155 -0.000000383 0.000000423 11 6 -0.000000738 0.000000508 -0.000000506 12 6 -0.000000858 0.000000291 -0.000000708 13 6 -0.000000181 0.000000198 -0.000000319 14 6 -0.000000013 0.000000098 -0.000000033 15 6 -0.000000589 0.000000185 -0.000000011 16 6 -0.000000590 -0.000000057 0.000000124 17 6 -0.000000849 -0.000000358 0.000000109 18 6 -0.000000985 -0.000000115 0.000000318 19 6 -0.000000718 0.000000046 0.000000275 20 6 -0.000000792 -0.000000106 -0.000000188 21 6 -0.000000113 -0.000000025 -0.000000087 22 6 0.000000122 0.000000162 -0.000000006 23 6 0.000000555 -0.000000040 0.000000089 24 6 0.000000544 -0.000000129 0.000000012 25 6 0.000000679 -0.000000199 0.000000183 26 6 0.000000940 -0.000000237 0.000000127 27 6 0.000001095 -0.000000301 0.000000267 28 6 0.000000910 -0.000000266 0.000000317 29 6 0.000000638 -0.000000212 0.000000168 30 6 0.000000523 -0.000000144 0.000000211 31 6 0.000001124 -0.000000389 0.000000202 32 1 -0.000001005 0.000000474 -0.000000446 33 1 -0.000000239 0.000000407 -0.000000429 34 1 -0.000000406 -0.000000017 0.000000145 35 1 -0.000001088 -0.000000222 0.000000399 36 1 -0.000000163 0.000000052 -0.000000079 37 1 0.000000817 -0.000000108 0.000000027 38 1 0.000001045 -0.000000145 0.000000132 39 1 0.000001288 -0.000000269 0.000000194 40 1 0.000000557 -0.000000300 0.000000267 41 1 0.000000303 -0.000000179 0.000000175 42 1 -0.000000437 0.000000314 -0.000000354 43 1 -0.000000139 0.000000430 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000059 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 27 DE= 4.37D-11 DEPred=-1.55D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 1.70D-04 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 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00347 0.00385 0.00544 0.00994 Eigenvalues --- 0.01236 0.01502 0.01532 0.01714 0.01786 Eigenvalues --- 0.01812 0.01862 0.01909 0.02016 0.02060 Eigenvalues --- 0.02063 0.02076 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02174 0.02200 0.02206 0.02234 Eigenvalues --- 0.02281 0.02304 0.02377 0.02480 0.02502 Eigenvalues --- 0.02518 0.03374 0.04231 0.04664 0.04855 Eigenvalues --- 0.05558 0.06224 0.06404 0.07248 0.07350 Eigenvalues --- 0.07867 0.08220 0.09442 0.12760 0.12889 Eigenvalues --- 0.15454 0.15655 0.15796 0.15960 0.15987 Eigenvalues --- 0.16001 0.16003 0.16006 0.16017 0.16093 Eigenvalues --- 0.16443 0.16615 0.19051 0.20495 0.22034 Eigenvalues --- 0.22545 0.22914 0.23194 0.23619 0.23861 Eigenvalues --- 0.23906 0.24179 0.24343 0.24852 0.24965 Eigenvalues --- 0.25068 0.25085 0.25233 0.25847 0.26517 Eigenvalues --- 0.27056 0.28157 0.31904 0.33120 0.34052 Eigenvalues --- 0.34350 0.34573 0.34953 0.35187 0.35318 Eigenvalues --- 0.35357 0.35385 0.35451 0.35530 0.35663 Eigenvalues --- 0.35819 0.35892 0.36376 0.36564 0.39746 Eigenvalues --- 0.39929 0.40473 0.41181 0.41698 0.42356 Eigenvalues --- 0.43478 0.43834 0.44472 0.45359 0.45689 Eigenvalues --- 0.46300 0.46553 0.46604 0.47548 0.48803 Eigenvalues --- 0.48991 0.50711 0.51462 0.52032 0.52143 Eigenvalues --- 0.53482 0.54199 0.55008 0.56503 0.58796 Eigenvalues --- 0.60210 0.65567 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.40437333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39291 0.60709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 -0.00000 0.00000 -0.00000 2.53848 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 -0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 -0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 0.00000 2.63792 R25 2.62267 -0.00000 -0.00000 0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 -0.00000 0.00000 2.05767 R30 2.57939 -0.00000 -0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 -0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 -0.00000 0.00000 -0.00000 2.78144 R36 2.64879 0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 -0.00000 0.00000 -0.00000 2.64964 R38 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 -0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 A1 1.55383 -0.00000 -0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 -0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 -0.00000 0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 -0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 -0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 -0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 -0.00000 0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 -0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 -0.00000 0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 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3.13774 D77 -3.12335 0.00000 0.00001 -0.00000 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06468 0.00000 0.00005 0.00000 0.00005 -3.06463 D80 0.07635 0.00000 0.00005 0.00000 0.00005 0.07640 D81 0.08926 0.00000 0.00005 0.00000 0.00005 0.08932 D82 -3.05289 0.00000 0.00005 0.00000 0.00005 -3.05284 D83 -3.13877 -0.00000 0.00000 -0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00001 -0.00000 0.00001 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13118 0.00000 0.00001 0.00000 0.00001 -3.13117 D87 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00306 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 -0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 -0.00000 -0.00000 -0.00000 3.13343 D94 -0.00569 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 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=-2.015305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185017 5.343646 7.723417 2 9 0 -0.334116 7.422712 1.451698 3 9 0 2.955961 10.171523 4.811724 4 8 0 2.720120 5.928161 5.038282 5 1 0 1.770438 5.750530 5.006992 6 7 0 5.167107 6.083872 1.617370 7 7 0 4.921036 8.146129 2.518983 8 7 0 4.750319 7.190793 3.460537 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100248 9.168818 15.948855 11 6 0 5.168069 7.431319 1.436419 12 6 0 4.896406 5.971334 2.903408 13 6 0 4.418109 7.541570 4.817749 14 6 0 2.919273 7.320715 5.137349 15 6 0 2.016691 8.106831 4.121852 16 6 0 1.203528 7.406196 3.225190 17 6 0 0.442692 8.112284 2.303930 18 6 0 0.410092 9.510522 2.297119 19 6 0 1.250241 10.170819 3.163115 20 6 0 2.055328 9.499671 4.037473 21 6 0 2.567857 7.838286 6.474456 22 6 0 2.204848 7.114839 7.599078 23 6 0 1.744936 5.491776 9.352804 24 6 0 1.633885 6.832182 9.733936 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085447 6.428452 12.149890 27 6 0 0.734273 6.901975 13.404183 28 6 0 0.556931 8.277910 13.604453 29 6 0 0.736423 9.169572 12.537556 30 6 0 1.087122 8.685721 11.287548 31 6 0 0.194525 8.770003 14.897421 32 1 0 5.362254 7.900678 0.481597 33 1 0 4.796912 5.055714 3.468001 34 1 0 1.194183 6.323788 3.179582 35 1 0 -0.316577 10.017958 1.664579 36 1 0 2.580436 8.915163 6.605642 37 1 0 1.578745 4.609837 9.955988 38 1 0 1.225319 5.360692 12.018136 39 1 0 0.598299 6.214080 14.231565 40 1 0 0.599363 10.233988 12.694956 41 1 0 1.227924 9.367156 10.456079 42 1 0 4.677159 8.589134 4.958065 43 1 0 5.001281 6.923788 5.505824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777840 4.457068 4.581351 0.966658 0.000000 6 N 6.835539 5.664221 5.639322 4.208874 4.810198 7 N 6.513512 5.411013 3.635987 4.013761 4.674971 8 N 5.307059 5.471809 3.732315 2.864476 3.653159 9 N 2.602385 7.635492 4.766103 4.205658 4.230723 10 N 9.354797 14.603805 11.592304 11.725909 11.615014 11 C 7.265213 5.502213 4.877994 4.607098 5.207488 12 C 5.565798 5.618926 5.004857 3.048897 3.774321 13 C 4.273228 5.824781 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529084 16 C 5.044946 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175374 3.827184 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817618 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961244 23 C 1.694261 8.395144 6.632347 4.444831 4.353584 24 C 2.561577 8.533301 6.093214 4.903706 4.851044 25 C 3.994579 9.756604 7.090989 6.362630 6.286634 26 C 4.688232 10.837666 8.447371 7.314193 7.207620 27 C 6.066643 12.011433 9.458128 8.653335 8.538869 28 C 6.771053 12.215350 9.308770 9.142210 9.043041 29 C 6.317601 11.273589 8.100539 8.407195 8.334773 30 C 5.007782 10.017936 6.901918 7.023116 6.966180 31 C 8.195628 13.523391 10.550406 10.566803 10.460464 32 H 8.311270 5.798119 5.449494 5.624506 6.164696 33 H 5.001347 5.999634 5.600553 2.745908 3.465661 34 H 4.752775 2.555174 4.535727 2.437164 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106157 2.222071 3.376138 3.636851 37 H 2.427018 9.159381 7.700165 5.217716 5.082371 38 H 4.400673 10.878114 8.835813 7.160644 7.043101 39 H 6.755096 12.870710 10.485864 9.439298 9.310292 40 H 7.151640 11.626930 8.228171 9.036726 8.976503 41 H 4.957026 9.343431 5.957505 6.588313 6.562535 42 H 4.938738 6.226398 2.342625 3.304120 4.063138 43 H 3.917386 6.719473 3.900370 2.532501 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022108 6.947768 6.041539 0.000000 10 N 15.577335 14.374305 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024706 15.536566 12 C 1.319029 2.208648 1.348635 6.806708 14.330881 13 C 3.595596 2.429558 1.440637 4.683858 12.122912 14 C 4.355776 3.397676 2.486223 3.781247 11.376364 15 C 4.504433 3.317523 2.957902 4.649029 12.061809 16 C 4.477006 3.855658 3.561111 5.577345 12.911171 17 C 5.187091 4.483633 4.554397 6.619286 13.696534 18 C 5.901964 4.717988 5.056901 6.860352 13.665545 19 C 5.868075 4.241346 4.606470 6.137780 12.895851 20 C 5.216105 3.514281 3.595379 5.044397 12.109376 21 C 5.781466 4.612806 3.777049 2.381881 9.932439 22 C 6.754162 5.852230 4.859292 1.339294 8.902307 23 C 8.479314 7.989638 6.829188 2.306809 7.773881 24 C 8.883821 8.036627 7.014008 1.343305 6.862383 25 C 10.305273 9.342756 8.376037 2.437984 5.390761 26 C 11.301002 10.507926 9.461359 3.719364 4.831937 27 C 12.619361 11.728789 10.727914 4.859967 3.508612 28 C 13.029109 11.914295 11.030202 5.061411 2.592648 29 C 12.182076 10.905514 10.120238 4.214064 3.512404 30 C 10.813336 9.585291 8.770173 2.828963 4.834357 31 C 14.432658 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974756 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023963 34 H 4.275768 4.200804 3.671068 5.784937 13.146258 35 H 6.749078 5.627286 6.073859 7.770423 14.311128 36 H 6.292052 4.771855 4.192079 2.556544 9.723479 37 H 9.196830 8.887369 7.675358 3.343944 7.714777 38 H 11.146148 10.566498 9.434373 4.079138 5.631119 39 H 13.416739 12.633426 11.584830 5.824414 3.488199 40 H 12.680720 11.251064 10.571943 4.851566 3.494553 41 H 10.218605 8.838975 8.129049 2.462089 5.654553 42 H 4.204358 2.490954 2.050195 4.792604 11.998213 43 H 3.981586 3.228277 2.077853 4.570556 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331997 3.274199 1.548364 0.000000 15 C 4.195122 3.786518 2.563319 1.569670 0.000000 16 C 4.349473 3.974887 3.590001 2.570494 1.398616 17 C 4.852368 4.977812 4.738032 3.845556 2.404651 18 C 5.263291 5.746343 5.127821 4.377002 2.807341 19 C 5.082885 5.567554 4.436908 3.847903 2.401390 20 C 4.553320 4.669796 3.166343 2.589204 1.395929 21 C 5.684060 4.654035 2.501230 1.476221 2.431181 22 C 6.845378 5.531854 3.580002 2.571556 3.620849 23 C 8.840182 7.194196 5.649269 4.742800 5.854504 24 C 9.038707 7.618479 5.694211 4.797865 5.767734 25 C 10.400500 9.042897 7.011555 6.164720 7.039642 26 C 11.508779 10.011483 8.130557 7.303067 8.254305 27 C 12.773650 11.333831 9.365179 8.560965 9.447642 28 C 13.039952 11.775555 9.625853 8.842439 9.595826 29 C 12.078752 10.970461 8.706355 7.933863 8.578612 30 C 10.736499 9.600644 7.366333 6.560867 7.248891 31 C 14.412730 13.183193 10.997613 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289663 4.948409 33 H 3.147790 1.080289 2.853909 3.382674 4.179290 34 H 4.478505 3.729203 3.815795 2.793323 2.177989 35 H 6.068286 6.714541 6.204211 5.459485 3.890339 36 H 5.968124 5.266534 2.908669 2.193846 2.672156 37 H 9.665768 7.911981 6.561902 5.689039 6.816004 38 H 11.480658 9.845203 8.172864 7.352306 8.397550 39 H 13.641123 12.118573 10.245639 9.450732 10.382709 40 H 12.469270 11.511265 9.158729 8.425353 8.946045 41 H 10.031275 9.057164 6.730588 5.944533 6.506382 42 H 3.739455 3.335051 1.088202 2.175130 2.830187 43 H 4.104322 2.773218 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993621 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442498 7.632138 8.228902 7.774987 6.664256 24 C 6.548166 7.632994 7.998589 7.380337 6.304190 25 C 7.851428 8.846641 9.090264 8.413624 7.413069 26 C 8.978875 10.009563 10.345644 9.736251 8.728365 27 C 10.202271 11.169848 11.413873 10.762483 9.809611 28 C 10.435855 11.302314 11.375267 10.634158 9.760379 29 C 9.489355 10.292291 10.251307 9.441750 8.608129 30 C 8.164090 9.024939 9.053535 8.260662 7.359588 31 C 11.794873 12.613096 12.623884 11.864685 11.042348 32 H 5.006678 5.250501 5.514673 5.408580 5.112416 33 H 4.300713 5.445817 6.360855 6.231865 5.252556 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898343 2.685680 37 H 7.298223 8.491864 9.167374 8.784963 7.691972 38 H 9.027760 10.126676 10.601125 10.077169 9.028346 39 H 11.087278 12.078737 12.382769 11.772485 10.809142 40 H 9.901409 10.606583 10.424694 9.554246 8.809714 41 H 7.492111 8.285459 8.201100 7.337145 6.473072 42 H 4.058117 5.020212 5.112480 4.179395 2.924135 43 H 4.456112 5.696085 6.169765 5.486511 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612632 7.825937 9.878569 10.032358 11.374393 33 H 4.663708 5.293826 6.643465 7.240341 8.685823 34 H 3.877742 4.602082 6.253339 6.588730 7.958014 35 H 6.017129 7.071348 9.156690 8.892019 9.919583 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854336 2.718672 2.747685 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406978 41 H 4.470592 3.766931 4.062399 2.666906 2.147770 42 H 2.704139 3.906509 6.124156 5.929363 7.120866 43 H 2.774186 3.498321 5.239628 5.405986 6.718520 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514295 13.762589 13.980085 12.975152 11.647387 33 H 9.541204 10.892265 11.450225 10.754917 9.385352 34 H 8.971578 10.251258 10.625564 9.791819 8.445668 35 H 11.171033 12.191470 12.097578 10.956743 9.815639 36 H 6.257588 7.326760 7.313277 6.217131 4.919643 37 H 2.892042 4.225764 5.273533 5.307088 4.315967 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324138 9.472579 9.582962 8.562418 7.277366 43 H 7.728048 8.977300 9.336685 8.525129 7.200930 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012120 5.209465 3.830256 0.000000 35 H 13.301381 6.175066 7.350100 4.269019 0.000000 36 H 8.629440 6.802324 5.445448 4.513847 5.832919 37 H 6.606118 10.719546 7.255990 7.000372 10.079062 38 H 4.579980 12.516289 9.271144 8.890926 11.457038 39 H 2.671917 14.649284 11.611395 11.068579 13.161901 40 H 2.675443 13.315240 11.382911 10.304651 11.070449 41 H 4.598915 10.896492 8.953181 7.887372 8.949833 42 H 10.904930 4.580622 3.836625 4.519504 6.150284 43 H 10.710533 5.131030 2.772037 4.501710 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615565 2.222869 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537867 6.331841 4.959730 4.303584 0.000000 41 H 4.106027 4.796379 4.300207 4.959094 2.481745 42 H 2.686456 7.100297 8.496036 10.405565 8.899070 43 H 3.321997 6.072240 7.688392 9.799413 9.056375 41 42 43 41 H 0.000000 42 H 6.536872 0.000000 43 H 6.686800 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155469 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436528950 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1779 1326. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000000031 -0.000000075 2 9 -0.000000792 -0.000000204 0.000000394 3 9 -0.000000627 0.000000123 -0.000000051 4 8 -0.000000209 0.000000059 -0.000000087 5 1 0.000000027 -0.000000013 0.000000038 6 7 -0.000000577 0.000000409 -0.000000440 7 7 -0.000000768 0.000000382 -0.000000436 8 7 -0.000000442 0.000000351 -0.000000346 9 7 0.000000282 -0.000000055 -0.000000061 10 7 0.000001176 -0.000000389 0.000000388 11 6 -0.000000789 0.000000480 -0.000000455 12 6 -0.000000514 0.000000354 -0.000000527 13 6 -0.000000315 0.000000280 -0.000000343 14 6 -0.000000173 0.000000123 0.000000009 15 6 -0.000000546 0.000000138 -0.000000055 16 6 -0.000000498 -0.000000045 0.000000183 17 6 -0.000000796 -0.000000192 0.000000205 18 6 -0.000000951 -0.000000129 0.000000308 19 6 -0.000000816 -0.000000053 0.000000214 20 6 -0.000000663 -0.000000053 0.000000004 21 6 -0.000000094 0.000000014 -0.000000095 22 6 0.000000156 0.000000075 -0.000000013 23 6 0.000000609 -0.000000092 0.000000037 24 6 0.000000525 -0.000000096 0.000000102 25 6 0.000000653 -0.000000158 0.000000153 26 6 0.000000933 -0.000000225 0.000000148 27 6 0.000001046 -0.000000214 0.000000257 28 6 0.000000922 -0.000000272 0.000000286 29 6 0.000000663 -0.000000259 0.000000267 30 6 0.000000533 -0.000000168 0.000000193 31 6 0.000001104 -0.000000390 0.000000221 32 1 -0.000001011 0.000000471 -0.000000475 33 1 -0.000000230 0.000000384 -0.000000429 34 1 -0.000000423 -0.000000046 0.000000138 35 1 -0.000001083 -0.000000222 0.000000406 36 1 -0.000000192 0.000000029 -0.000000056 37 1 0.000000808 -0.000000145 0.000000061 38 1 0.000001036 -0.000000191 0.000000110 39 1 0.000001275 -0.000000284 0.000000200 40 1 0.000000571 -0.000000290 0.000000268 41 1 0.000000330 -0.000000167 0.000000163 42 1 -0.000000435 0.000000311 -0.000000385 43 1 -0.000000114 0.000000398 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -6.23D-11 DEPred=-2.02D-11 R= 3.09D+00 Trust test= 3.09D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00333 0.00395 0.00545 0.00989 Eigenvalues --- 0.01240 0.01497 0.01532 0.01715 0.01786 Eigenvalues --- 0.01812 0.01853 0.01932 0.02017 0.02059 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02166 Eigenvalues --- 0.02169 0.02173 0.02200 0.02207 0.02221 Eigenvalues --- 0.02283 0.02303 0.02374 0.02481 0.02503 Eigenvalues --- 0.02524 0.03397 0.04221 0.04664 0.04860 Eigenvalues --- 0.05562 0.06214 0.06418 0.07280 0.07334 Eigenvalues --- 0.07859 0.08224 0.09444 0.12765 0.12891 Eigenvalues --- 0.15467 0.15654 0.15822 0.15964 0.15986 Eigenvalues --- 0.16002 0.16003 0.16006 0.16015 0.16101 Eigenvalues --- 0.16421 0.16615 0.19049 0.20532 0.22034 Eigenvalues --- 0.22511 0.22925 0.23211 0.23620 0.23859 Eigenvalues --- 0.23919 0.24183 0.24343 0.24856 0.24951 Eigenvalues --- 0.25071 0.25089 0.25216 0.25847 0.26495 Eigenvalues --- 0.27071 0.28152 0.31906 0.33151 0.34094 Eigenvalues --- 0.34361 0.34574 0.34952 0.35191 0.35316 Eigenvalues --- 0.35358 0.35385 0.35450 0.35530 0.35668 Eigenvalues --- 0.35817 0.35894 0.36427 0.36525 0.39754 Eigenvalues --- 0.39931 0.40522 0.41168 0.41707 0.42357 Eigenvalues --- 0.43474 0.43802 0.44503 0.45359 0.45644 Eigenvalues --- 0.46301 0.46547 0.46605 0.47456 0.48826 Eigenvalues --- 0.49027 0.50734 0.51481 0.51985 0.52141 Eigenvalues --- 0.53508 0.54202 0.55004 0.56494 0.58375 Eigenvalues --- 0.59969 0.65673 1.26532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.28106901D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90268 0.09732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 0.00000 -0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 -0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 -0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 -0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 -0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 -0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 -0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 -0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 -0.00000 0.00000 0.00000 1.78695 A4 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.498433D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185018 5.343645 7.723418 2 9 0 -0.334115 7.422708 1.451699 3 9 0 2.955960 10.171521 4.811724 4 8 0 2.720121 5.928159 5.038283 5 1 0 1.770439 5.750527 5.006993 6 7 0 5.167105 6.083880 1.617366 7 7 0 4.921037 8.146134 2.518986 8 7 0 4.750318 7.190796 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100248 9.168820 15.948855 11 6 0 5.168069 7.431327 1.436419 12 6 0 4.896402 5.971338 2.903403 13 6 0 4.418109 7.541569 4.817750 14 6 0 2.919273 7.320713 5.137350 15 6 0 2.016691 8.106828 4.121852 16 6 0 1.203528 7.406192 3.225190 17 6 0 0.442693 8.112280 2.303929 18 6 0 0.410093 9.510518 2.297117 19 6 0 1.250241 10.170816 3.163114 20 6 0 2.055328 9.499669 4.037472 21 6 0 2.567857 7.838285 6.474456 22 6 0 2.204849 7.114839 7.599079 23 6 0 1.744937 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085441 6.428452 12.149889 27 6 0 0.734267 6.901976 13.404183 28 6 0 0.556931 8.277911 13.604453 29 6 0 0.736429 9.169573 12.537558 30 6 0 1.087128 8.685722 11.287550 31 6 0 0.194525 8.770005 14.897420 32 1 0 5.362256 7.900689 0.481599 33 1 0 4.796906 5.055716 3.467993 34 1 0 1.194184 6.323785 3.179583 35 1 0 -0.316576 10.017953 1.664576 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578746 4.609836 9.955990 38 1 0 1.225308 5.360692 12.018135 39 1 0 0.598288 6.214080 14.231564 40 1 0 0.599374 10.233990 12.694958 41 1 0 1.227935 9.367157 10.456081 42 1 0 4.677159 8.589133 4.958068 43 1 0 5.001282 6.923785 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777840 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664215 5.639317 4.208878 4.810201 7 N 6.513514 5.411014 3.635982 4.013764 4.674974 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635492 4.766103 4.205658 4.230724 10 N 9.354797 14.603806 11.592304 11.725909 11.615014 11 C 7.265216 5.502212 4.877989 4.607102 5.207492 12 C 5.565801 5.618918 5.004852 3.048898 3.774320 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529084 16 C 5.044946 2.347316 3.638015 2.787820 2.497486 17 C 6.330237 1.343591 4.104391 4.175374 3.827184 18 C 7.068092 2.372241 3.638903 5.067890 4.830268 19 C 6.706099 3.604334 2.372213 4.865896 4.817618 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658184 4.204382 2.869040 2.961244 23 C 1.694261 8.395144 6.632346 4.444831 4.353584 24 C 2.561577 8.533301 6.093214 4.903706 4.851044 25 C 3.994580 9.756605 7.090988 6.362629 6.286634 26 C 4.688233 10.837664 8.447371 7.314193 7.207619 27 C 6.066643 12.011431 9.458128 8.653335 8.538869 28 C 6.771053 12.215350 9.308769 9.142209 9.043041 29 C 6.317601 11.273592 8.100539 8.407194 8.334774 30 C 5.007782 10.017939 6.901917 7.023116 6.966181 31 C 8.195628 13.523391 10.550405 10.566802 10.460464 32 H 8.311273 5.798121 5.449488 5.624511 6.164701 33 H 5.001350 5.999623 5.600550 2.745907 3.465658 34 H 4.752774 2.555174 4.535727 2.437164 2.000030 35 H 8.050882 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427019 9.159381 7.700164 5.217715 5.082371 38 H 4.400673 10.878110 8.835813 7.160643 7.043099 39 H 6.755097 12.870707 10.485864 9.439297 9.310291 40 H 7.151640 11.626934 8.228170 9.036726 8.976505 41 H 4.957026 9.343436 5.957503 6.588313 6.562537 42 H 4.938736 6.226399 2.342626 3.304120 4.063138 43 H 3.917386 6.719472 3.900372 2.532500 3.473285 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947766 6.041539 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024706 15.536564 12 C 1.319029 2.208648 1.348635 6.806710 14.330883 13 C 3.595596 2.429558 1.440637 4.683857 12.122912 14 C 4.355776 3.397677 2.486223 3.781247 11.376364 15 C 4.504429 3.317522 2.957900 4.649029 12.061809 16 C 4.477002 3.855660 3.561109 5.577345 12.911171 17 C 5.187085 4.483633 4.554394 6.619286 13.696534 18 C 5.901955 4.717986 5.056897 6.860353 13.665546 19 C 5.868067 4.241342 4.606465 6.137781 12.895852 20 C 5.216099 3.514278 3.595375 5.044397 12.109377 21 C 5.781466 4.612805 3.777048 2.381881 9.932439 22 C 6.754163 5.852230 4.859292 1.339294 8.902307 23 C 8.479319 7.989639 6.829189 2.306809 7.773881 24 C 8.883823 8.036626 7.014009 1.343305 6.862383 25 C 10.305275 9.342755 8.376038 2.437984 5.390760 26 C 11.301006 10.507927 9.461361 3.719365 4.831937 27 C 12.619365 11.728788 10.727916 4.859967 3.508612 28 C 13.029111 11.914293 11.030202 5.061411 2.592648 29 C 12.182076 10.905510 10.120236 4.214064 3.512403 30 C 10.813336 9.585287 8.770172 2.828963 4.834357 31 C 14.432659 13.264795 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974755 16.452450 33 H 2.149183 3.235229 2.135601 6.594453 14.023967 34 H 4.275766 4.200808 3.671067 5.784936 13.146258 35 H 6.749068 5.627283 6.073854 7.770424 14.311130 36 H 6.292051 4.771852 4.192077 2.556544 9.723479 37 H 9.196835 8.887370 7.675359 3.343944 7.714777 38 H 11.146154 10.566501 9.434377 4.079138 5.631119 39 H 13.416744 12.633427 11.584833 5.824414 3.488199 40 H 12.680719 11.251059 10.571940 4.851566 3.494553 41 H 10.218604 8.838970 8.129046 2.462088 5.654553 42 H 4.204358 2.490953 2.050195 4.792602 11.998210 43 H 3.981586 3.228276 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331997 3.274198 1.548364 0.000000 15 C 4.195121 3.786512 2.563318 1.569671 0.000000 16 C 4.349473 3.974880 3.590000 2.570494 1.398616 17 C 4.852366 4.977804 4.738031 3.845556 2.404651 18 C 5.263286 5.746334 5.127821 4.377002 2.807340 19 C 5.082879 5.567545 4.436908 3.847903 2.401389 20 C 4.553315 4.669790 3.166342 2.589204 1.395929 21 C 5.684060 4.654034 2.501230 1.476221 2.431182 22 C 6.845379 5.531855 3.580002 2.571556 3.620850 23 C 8.840185 7.194200 5.649269 4.742800 5.854505 24 C 9.038708 7.618482 5.694211 4.797865 5.767734 25 C 10.400500 9.042900 7.011555 6.164719 7.039642 26 C 11.508781 10.011488 8.130558 7.303067 8.254305 27 C 12.773651 11.333835 9.365180 8.560965 9.447642 28 C 13.039952 11.775558 9.625853 8.842439 9.595826 29 C 12.078750 10.970461 8.706354 7.933862 8.578612 30 C 10.736497 9.600644 7.366331 6.560867 7.248891 31 C 14.412729 13.183195 10.997612 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289664 4.948408 33 H 3.147790 1.080289 2.853909 3.382672 4.179284 34 H 4.478508 3.729198 3.815794 2.793323 2.177989 35 H 6.068280 6.714531 6.204210 5.459485 3.890339 36 H 5.968121 5.266533 2.908669 2.193845 2.672157 37 H 9.665771 7.911985 6.561902 5.689039 6.816004 38 H 11.480662 9.845210 8.172867 7.352306 8.397549 39 H 13.641125 12.118578 10.245641 9.450732 10.382708 40 H 12.469266 11.511264 9.158727 8.425352 8.946046 41 H 10.031271 9.057163 6.730585 5.944533 6.506383 42 H 3.739454 3.335051 1.088202 2.175130 2.830188 43 H 4.104322 2.773219 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470655 4.288918 23 C 6.442498 7.632139 8.228902 7.774987 6.664257 24 C 6.548166 7.632995 7.998590 7.380337 6.304190 25 C 7.851428 8.846641 9.090264 8.413625 7.413070 26 C 8.978874 10.009562 10.345643 9.736251 8.728365 27 C 10.202270 11.169847 11.413872 10.762483 9.809611 28 C 10.435855 11.302315 11.375268 10.634159 9.760379 29 C 9.489356 10.292293 10.251310 9.441752 8.608130 30 C 8.164091 9.024942 9.053538 8.260664 7.359589 31 C 11.794873 12.613097 12.623885 11.864685 11.042349 32 H 5.006679 5.250501 5.514669 5.408573 5.112411 33 H 4.300704 5.445806 6.360844 6.231856 5.252549 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870246 4.860887 3.898344 2.685681 37 H 7.298223 8.491864 9.167375 8.784963 7.691973 38 H 9.027758 10.126673 10.601123 10.077168 9.028346 39 H 11.087276 12.078735 12.382767 11.772484 10.809142 40 H 9.901411 10.606587 10.424698 9.554249 8.809716 41 H 7.492113 8.285464 8.201104 7.337148 6.473074 42 H 4.058118 5.020214 5.112481 4.179396 2.924136 43 H 4.456111 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546780 4.968493 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612632 7.825938 9.878571 10.032359 11.374393 33 H 4.663708 5.293828 6.643469 7.240344 8.685827 34 H 3.877742 4.602082 6.253339 6.588730 7.958014 35 H 6.017130 7.071349 9.156691 8.892020 9.919584 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854337 2.718672 2.747686 2.166441 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406978 41 H 4.470591 3.766930 4.062400 2.666906 2.147770 42 H 2.704137 3.906507 6.124154 5.929361 7.120864 43 H 2.774187 3.498322 5.239629 5.405988 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514297 13.762590 13.980084 12.975149 11.647385 33 H 9.541211 10.892271 11.450229 10.754920 9.385354 34 H 8.971576 10.251257 10.625564 9.791820 8.445670 35 H 11.171032 12.191470 12.097579 10.956746 9.815643 36 H 6.257589 7.326760 7.313277 6.217131 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315968 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324138 9.472578 9.582959 8.562414 7.277362 43 H 7.728052 8.977304 9.336687 8.525129 7.200930 31 32 33 34 35 31 C 0.000000 32 H 15.338744 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012120 5.209470 3.830246 0.000000 35 H 13.301382 6.175061 7.350089 4.269019 0.000000 36 H 8.629440 6.802321 5.445447 4.513847 5.832920 37 H 6.606119 10.719550 7.255995 7.000371 10.079063 38 H 4.579980 12.516293 9.271151 8.890923 11.457035 39 H 2.671917 14.649286 11.611402 11.068577 13.161899 40 H 2.675443 13.315235 11.382912 10.304653 11.070454 41 H 4.598915 10.896488 8.953182 7.887375 8.949838 42 H 10.904928 4.580621 3.836625 4.519505 6.150285 43 H 10.710535 5.131029 2.772039 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615566 2.222868 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537866 6.331842 4.959730 4.303583 0.000000 41 H 4.106026 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100295 8.496037 10.405565 8.899065 43 H 3.321998 6.072240 7.688397 9.799418 9.056375 41 42 43 41 H 0.000000 42 H 6.536866 0.000000 43 H 6.686799 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437911209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2533 1384. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 4 cycles NFock= 4 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 0.000000376 -0.000000038 -0.000000039 2 9 -0.000000791 -0.000000204 0.000000395 3 9 -0.000000566 0.000000144 -0.000000057 4 8 -0.000000125 0.000000059 -0.000000120 5 1 -0.000000026 -0.000000013 0.000000043 6 7 -0.000000732 0.000000415 -0.000000486 7 7 -0.000000613 0.000000397 -0.000000422 8 7 -0.000000594 0.000000326 -0.000000392 9 7 0.000000279 -0.000000088 0.000000011 10 7 0.000001179 -0.000000391 0.000000381 11 6 -0.000000795 0.000000456 -0.000000449 12 6 -0.000000260 0.000000358 -0.000000482 13 6 -0.000000398 0.000000283 -0.000000351 14 6 -0.000000177 0.000000171 -0.000000039 15 6 -0.000000480 0.000000035 0.000000009 16 6 -0.000000534 -0.000000038 0.000000128 17 6 -0.000000787 -0.000000126 0.000000232 18 6 -0.000000913 -0.000000170 0.000000292 19 6 -0.000000885 -0.000000035 0.000000138 20 6 -0.000000737 -0.000000023 0.000000080 21 6 -0.000000094 0.000000004 -0.000000127 22 6 0.000000141 0.000000046 0.000000037 23 6 0.000000630 -0.000000060 0.000000043 24 6 0.000000492 -0.000000122 0.000000108 25 6 0.000000656 -0.000000176 0.000000143 26 6 0.000000950 -0.000000212 0.000000103 27 6 0.000001065 -0.000000275 0.000000229 28 6 0.000000931 -0.000000292 0.000000259 29 6 0.000000666 -0.000000222 0.000000223 30 6 0.000000541 -0.000000213 0.000000159 31 6 0.000001070 -0.000000346 0.000000335 32 1 -0.000001021 0.000000468 -0.000000479 33 1 -0.000000226 0.000000378 -0.000000420 34 1 -0.000000427 -0.000000049 0.000000140 35 1 -0.000001078 -0.000000231 0.000000428 36 1 -0.000000195 0.000000067 -0.000000054 37 1 0.000000817 -0.000000108 0.000000040 38 1 0.000001040 -0.000000173 0.000000115 39 1 0.000001275 -0.000000289 0.000000221 40 1 0.000000560 -0.000000266 0.000000278 41 1 0.000000324 -0.000000163 0.000000165 42 1 -0.000000416 0.000000336 -0.000000394 43 1 -0.000000123 0.000000382 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000019 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 Trust test= 0.00D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00342 0.00400 0.00536 0.00980 Eigenvalues --- 0.01238 0.01496 0.01533 0.01716 0.01786 Eigenvalues --- 0.01812 0.01858 0.01915 0.02016 0.02060 Eigenvalues --- 0.02063 0.02071 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02174 0.02200 0.02207 0.02226 Eigenvalues --- 0.02284 0.02302 0.02374 0.02481 0.02502 Eigenvalues --- 0.02523 0.03422 0.04226 0.04668 0.04866 Eigenvalues --- 0.05561 0.06228 0.06409 0.07295 0.07325 Eigenvalues --- 0.07851 0.08219 0.09433 0.12742 0.12899 Eigenvalues --- 0.15480 0.15649 0.15803 0.15963 0.15987 Eigenvalues --- 0.16002 0.16004 0.16007 0.16013 0.16103 Eigenvalues --- 0.16398 0.16670 0.19036 0.20521 0.22034 Eigenvalues --- 0.22514 0.22917 0.23207 0.23619 0.23854 Eigenvalues --- 0.23925 0.24186 0.24347 0.24834 0.24943 Eigenvalues --- 0.25075 0.25090 0.25210 0.25847 0.26474 Eigenvalues --- 0.27056 0.28159 0.31924 0.33158 0.34065 Eigenvalues --- 0.34362 0.34581 0.34952 0.35193 0.35316 Eigenvalues --- 0.35357 0.35384 0.35450 0.35531 0.35661 Eigenvalues --- 0.35817 0.35896 0.36384 0.36515 0.39747 Eigenvalues --- 0.40001 0.40492 0.41128 0.41710 0.42358 Eigenvalues --- 0.43478 0.43762 0.44501 0.45347 0.45615 Eigenvalues --- 0.46294 0.46547 0.46608 0.47353 0.48827 Eigenvalues --- 0.49089 0.50813 0.51485 0.52005 0.52140 Eigenvalues --- 0.53534 0.54219 0.54975 0.56478 0.57841 Eigenvalues --- 0.59872 0.65645 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.98616943D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24589442D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.800981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185011 5.343646 7.723415 2 9 0 -0.334115 7.422722 1.451696 3 9 0 2.955966 10.171523 4.811726 4 8 0 2.720115 5.928162 5.038281 5 1 0 1.770433 5.750533 5.006991 6 7 0 5.167104 6.083865 1.617372 7 7 0 4.921042 8.146123 2.518984 8 7 0 4.750318 7.190788 3.460537 9 7 0 1.882934 7.714799 8.752391 10 7 0 -0.100247 9.168816 15.948856 11 6 0 5.168072 7.431312 1.436420 12 6 0 4.896401 5.971328 2.903409 13 6 0 4.418108 7.541567 4.817750 14 6 0 2.919271 7.320715 5.137348 15 6 0 2.016692 8.106834 4.121852 16 6 0 1.203528 7.406201 3.225188 17 6 0 0.442695 8.112292 2.303928 18 6 0 0.410098 9.510529 2.297117 19 6 0 1.250247 10.170825 3.163115 20 6 0 2.055332 9.499674 4.037474 21 6 0 2.567856 7.838287 6.474456 22 6 0 2.204846 7.114840 7.599078 23 6 0 1.744932 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733936 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085469 6.428453 12.149895 27 6 0 0.734295 6.901976 13.404189 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736401 9.169569 12.537552 30 6 0 1.087100 8.685719 11.287544 31 6 0 0.194525 8.770001 14.897422 32 1 0 5.362261 7.900670 0.481599 33 1 0 4.796902 5.055709 3.468002 34 1 0 1.194180 6.323793 3.179580 35 1 0 -0.316569 10.017967 1.664576 36 1 0 2.580438 8.915163 6.605642 37 1 0 1.578737 4.609837 9.955987 38 1 0 1.225360 5.360696 12.018145 39 1 0 0.598339 6.214082 14.231575 40 1 0 0.599324 10.233984 12.694949 41 1 0 1.227886 9.367153 10.456071 42 1 0 4.677159 8.589131 4.958064 43 1 0 5.001279 6.923785 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457069 4.581351 0.966658 0.000000 6 N 6.835537 5.664220 5.639324 4.208873 4.810197 7 N 6.513512 5.411015 3.635991 4.013762 4.674973 8 N 5.307058 5.471809 3.732317 2.864476 3.653159 9 N 2.602385 7.635494 4.766102 4.205658 4.230723 10 N 9.354796 14.603808 11.592305 11.725909 11.615013 11 C 7.265212 5.502215 4.877998 4.607098 5.207489 12 C 5.565795 5.618924 5.004858 3.048895 3.774319 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466020 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658185 4.204381 2.869040 2.961244 23 C 1.694261 8.395147 6.632346 4.444831 4.353584 24 C 2.561577 8.533303 6.093214 4.903706 4.851044 25 C 3.994579 9.756607 7.090989 6.362629 6.286634 26 C 4.688232 10.837678 8.447369 7.314193 7.207623 27 C 6.066643 12.011443 9.458127 8.653335 8.538872 28 C 6.771053 12.215352 9.308770 9.142209 9.043041 29 C 6.317600 11.273584 8.100541 8.407194 8.334770 30 C 5.007781 10.017930 6.901919 7.023115 6.966176 31 C 8.195628 13.523393 10.550406 10.566802 10.460464 32 H 8.311269 5.798122 5.449498 5.624507 6.164698 33 H 5.001342 5.999631 5.600553 2.745905 3.465657 34 H 4.752775 2.555174 4.535727 2.437165 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159383 7.700164 5.217716 5.082371 38 H 4.400673 10.878132 8.835810 7.160644 7.043107 39 H 6.755096 12.870726 10.485862 9.439298 9.310297 40 H 7.151640 11.626919 8.228175 9.036726 8.976498 41 H 4.957026 9.343417 5.957508 6.588312 6.562528 42 H 4.938739 6.226395 2.342624 3.304120 4.063138 43 H 3.917385 6.719473 3.900369 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022108 6.947769 6.041539 0.000000 10 N 15.577335 14.374307 13.542477 7.605018 0.000000 11 C 1.359543 1.320578 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806707 14.330880 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397678 2.486223 3.781247 11.376365 15 C 4.504433 3.317526 2.957903 4.649029 12.061811 16 C 4.477006 3.855661 3.561111 5.577347 12.911172 17 C 5.187091 4.483636 4.554397 6.619288 13.696537 18 C 5.901964 4.717991 5.056901 6.860354 13.665548 19 C 5.868077 4.241350 4.606470 6.137781 12.895854 20 C 5.216107 3.514286 3.595380 5.044397 12.109378 21 C 5.781466 4.612808 3.777049 2.381881 9.932440 22 C 6.754161 5.852232 4.859291 1.339294 8.902307 23 C 8.479312 7.989638 6.829186 2.306809 7.773881 24 C 8.883819 8.036627 7.014007 1.343305 6.862383 25 C 10.305271 9.342757 8.376036 2.437985 5.390760 26 C 11.300997 10.507923 9.461353 3.719364 4.831937 27 C 12.619356 11.728786 10.727910 4.859966 3.508612 28 C 13.029108 11.914296 11.030202 5.061412 2.592648 29 C 12.182078 10.905520 10.120242 4.214065 3.512404 30 C 10.813339 9.585297 8.770177 2.828964 4.834357 31 C 14.432657 13.264799 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974757 16.452454 33 H 2.149183 3.235229 2.135601 6.594447 14.023960 34 H 4.275767 4.200806 3.671067 5.784937 13.146259 35 H 6.749078 5.627289 6.073858 7.770426 14.311133 36 H 6.292053 4.771857 4.192079 2.556544 9.723480 37 H 9.196827 8.887369 7.675356 3.343944 7.714775 38 H 11.146138 10.566491 9.434363 4.079136 5.631120 39 H 13.416732 12.633421 11.584823 5.824413 3.488199 40 H 12.680726 11.251073 10.571950 4.851568 3.494553 41 H 10.218611 8.838985 8.129058 2.462090 5.654553 42 H 4.204358 2.490952 2.050195 4.792605 11.998215 43 H 3.981587 3.228276 2.077853 4.570554 11.837341 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331998 3.274198 1.548364 0.000000 15 C 4.195125 3.786517 2.563318 1.569671 0.000000 16 C 4.349475 3.974886 3.590000 2.570494 1.398616 17 C 4.852370 4.977811 4.738031 3.845556 2.404651 18 C 5.263294 5.746342 5.127820 4.377002 2.807340 19 C 5.082889 5.567554 4.436908 3.847903 2.401389 20 C 4.553324 4.669797 3.166342 2.589204 1.395929 21 C 5.684061 4.654034 2.501230 1.476221 2.431182 22 C 6.845379 5.531853 3.580002 2.571556 3.620850 23 C 8.840182 7.194193 5.649268 4.742800 5.854505 24 C 9.038707 7.618477 5.694210 4.797865 5.767735 25 C 10.400500 9.042895 7.011555 6.164720 7.039643 26 C 11.508775 10.011477 8.130551 7.303066 8.254309 27 C 12.773647 11.333826 9.365174 8.560964 9.447645 28 C 13.039953 11.775554 9.625853 8.842440 9.595827 29 C 12.078757 10.970463 8.706360 7.933864 8.578611 30 C 10.736504 9.600646 7.366338 6.560868 7.248889 31 C 14.412731 13.183192 10.997613 10.236391 10.948652 32 H 1.081523 3.131222 4.452256 5.289665 4.948412 33 H 3.147790 1.080289 2.853909 3.382672 4.179288 34 H 4.478507 3.729201 3.815794 2.793323 2.177989 35 H 6.068289 6.714540 6.204210 5.459485 3.890339 36 H 5.968125 5.266534 2.908669 2.193845 2.672156 37 H 9.665767 7.911979 6.561902 5.689039 6.816005 38 H 11.480650 9.845193 8.172854 7.352304 8.397555 39 H 13.641118 12.118565 10.245631 9.450731 10.382713 40 H 12.469278 11.511270 9.158738 8.425355 8.946043 41 H 10.031283 9.057170 6.730598 5.944535 6.506378 42 H 3.739454 3.335051 1.088202 2.175130 2.830186 43 H 4.104322 2.773219 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993621 22 C 4.496492 5.669101 6.088615 5.470655 4.288917 23 C 6.442500 7.632141 8.228904 7.774989 6.664257 24 C 6.548168 7.632997 7.998592 7.380339 6.304190 25 C 7.851430 8.846643 9.090267 8.413626 7.413070 26 C 8.978882 10.009573 10.345654 9.736257 8.728368 27 C 10.202278 11.169856 11.413882 10.762489 9.809614 28 C 10.435857 11.302317 11.375270 10.634160 9.760380 29 C 9.489352 10.292287 10.251304 9.441749 8.608129 30 C 8.164086 9.024934 9.053531 8.260660 7.359587 31 C 11.794875 12.613099 12.623887 11.864687 11.042350 32 H 5.006681 5.250505 5.514678 5.408585 5.112421 33 H 4.300710 5.445814 6.360852 6.231864 5.252555 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298225 8.491866 9.167376 8.784964 7.691973 38 H 9.027771 10.126691 10.601139 10.077178 9.028350 39 H 11.087287 12.078750 12.382781 11.772493 10.809146 40 H 9.901403 10.606575 10.424687 9.554242 8.809713 41 H 7.492102 8.285448 8.201089 7.337138 6.473069 42 H 4.058115 5.020210 5.112477 4.179393 2.924134 43 H 4.456113 5.696085 6.169764 5.486510 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736461 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968492 3.758871 2.422725 30 C 5.106525 4.161947 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825938 9.878569 10.032359 11.374394 33 H 4.663706 5.293823 6.643460 7.240337 8.685819 34 H 3.877742 4.602082 6.253341 6.588732 7.958016 35 H 6.017130 7.071350 9.156693 8.892022 9.919587 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218782 4.854335 2.718673 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950469 6.186651 5.913618 4.627111 3.406977 41 H 4.470594 3.766932 4.062398 2.666906 2.147770 42 H 2.704140 3.906510 6.124157 5.929363 7.120867 43 H 2.774185 3.498320 5.239627 5.405984 6.718518 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514292 13.762587 13.980087 12.975157 11.647393 33 H 9.541196 10.892258 11.450222 10.754918 9.385352 34 H 8.971584 10.251264 10.625565 9.791815 8.445664 35 H 11.171044 12.191481 12.097581 10.956739 9.815635 36 H 6.257587 7.326759 7.313278 6.217134 4.919645 37 H 2.892043 4.225764 5.273532 5.307086 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324133 9.472575 9.582963 8.562425 7.277374 43 H 7.728039 8.977292 9.336683 8.525134 7.200936 31 32 33 34 35 31 C 0.000000 32 H 15.338748 0.000000 33 H 12.868934 4.163177 0.000000 34 H 12.012121 5.209467 3.830252 0.000000 35 H 13.301385 6.175070 7.350098 4.269019 0.000000 36 H 8.629441 6.802326 5.445446 4.513846 5.832920 37 H 6.606117 10.719546 7.255986 7.000373 10.079065 38 H 4.579980 12.516282 9.271131 8.890937 11.457055 39 H 2.671917 14.649279 11.611385 11.068588 13.161917 40 H 2.675443 13.315248 11.382914 10.304644 11.070440 41 H 4.598915 10.896501 8.953186 7.887363 8.949820 42 H 10.904932 4.580621 3.836625 4.519503 6.150281 43 H 10.710531 5.131030 2.772039 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615562 2.222872 0.000000 39 H 8.329430 4.670699 2.453710 0.000000 40 H 6.537871 6.331839 4.959730 4.303584 0.000000 41 H 4.106031 4.796377 4.300207 4.959094 2.481745 42 H 2.686457 7.100298 8.496026 10.405558 8.899082 43 H 3.321995 6.072239 7.688376 9.799401 9.056385 41 42 43 41 H 0.000000 42 H 6.536886 0.000000 43 H 6.686813 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155469 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435459919 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000024 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3000 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3000 856. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000415 -0.000000029 -0.000000047 2 9 -0.000000798 -0.000000209 0.000000386 3 9 -0.000000627 0.000000148 -0.000000039 4 8 -0.000000129 0.000000096 -0.000000089 5 1 -0.000000050 -0.000000021 0.000000035 6 7 -0.000000496 0.000000431 -0.000000460 7 7 -0.000000846 0.000000376 -0.000000417 8 7 -0.000000368 0.000000373 -0.000000364 9 7 0.000000258 -0.000000040 0.000000006 10 7 0.000001185 -0.000000399 0.000000364 11 6 -0.000000809 0.000000451 -0.000000455 12 6 -0.000000623 0.000000385 -0.000000471 13 6 -0.000000263 0.000000270 -0.000000338 14 6 -0.000000180 0.000000074 -0.000000125 15 6 -0.000000529 0.000000039 0.000000014 16 6 -0.000000528 -0.000000065 0.000000165 17 6 -0.000000757 -0.000000159 0.000000248 18 6 -0.000000941 -0.000000098 0.000000331 19 6 -0.000000864 -0.000000098 0.000000186 20 6 -0.000000646 0.000000020 -0.000000061 21 6 -0.000000095 0.000000063 -0.000000082 22 6 0.000000138 0.000000009 0.000000027 23 6 0.000000597 -0.000000083 0.000000033 24 6 0.000000548 -0.000000118 0.000000062 25 6 0.000000665 -0.000000163 0.000000131 26 6 0.000000925 -0.000000212 0.000000159 27 6 0.000001057 -0.000000255 0.000000212 28 6 0.000000932 -0.000000283 0.000000261 29 6 0.000000671 -0.000000254 0.000000247 30 6 0.000000535 -0.000000172 0.000000187 31 6 0.000001079 -0.000000354 0.000000297 32 1 -0.000001003 0.000000472 -0.000000478 33 1 -0.000000230 0.000000358 -0.000000438 34 1 -0.000000415 -0.000000059 0.000000132 35 1 -0.000001077 -0.000000221 0.000000408 36 1 -0.000000198 0.000000058 -0.000000037 37 1 0.000000814 -0.000000118 0.000000044 38 1 0.000001031 -0.000000187 0.000000109 39 1 0.000001270 -0.000000289 0.000000210 40 1 0.000000571 -0.000000272 0.000000274 41 1 0.000000334 -0.000000162 0.000000168 42 1 -0.000000433 0.000000323 -0.000000359 43 1 -0.000000118 0.000000373 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000019 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 4.77D-11 DEPred=-1.80D-12 R=-2.65D+01 Trust test=-2.65D+01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00347 0.00392 0.00531 0.00975 Eigenvalues --- 0.01239 0.01500 0.01533 0.01715 0.01786 Eigenvalues --- 0.01812 0.01856 0.01926 0.02016 0.02060 Eigenvalues --- 0.02063 0.02067 0.02127 0.02132 0.02167 Eigenvalues --- 0.02169 0.02173 0.02200 0.02207 0.02220 Eigenvalues --- 0.02283 0.02303 0.02378 0.02481 0.02502 Eigenvalues --- 0.02526 0.03390 0.04276 0.04671 0.04871 Eigenvalues --- 0.05560 0.06209 0.06415 0.07286 0.07334 Eigenvalues --- 0.07845 0.08223 0.09439 0.12717 0.12897 Eigenvalues --- 0.15488 0.15648 0.15810 0.15964 0.15988 Eigenvalues --- 0.16002 0.16004 0.16006 0.16012 0.16108 Eigenvalues --- 0.16378 0.16636 0.19020 0.20525 0.22035 Eigenvalues --- 0.22533 0.22921 0.23210 0.23618 0.23849 Eigenvalues --- 0.23931 0.24189 0.24351 0.24840 0.24938 Eigenvalues --- 0.25078 0.25096 0.25218 0.25848 0.26421 Eigenvalues --- 0.27078 0.28183 0.31934 0.33176 0.34078 Eigenvalues --- 0.34374 0.34586 0.34952 0.35196 0.35316 Eigenvalues --- 0.35358 0.35383 0.35451 0.35531 0.35661 Eigenvalues --- 0.35818 0.35897 0.36392 0.36510 0.39727 Eigenvalues --- 0.39997 0.40496 0.41097 0.41711 0.42358 Eigenvalues --- 0.43462 0.43733 0.44511 0.45343 0.45586 Eigenvalues --- 0.46292 0.46543 0.46609 0.47286 0.48842 Eigenvalues --- 0.49111 0.50875 0.51487 0.52044 0.52143 Eigenvalues --- 0.53551 0.54230 0.54958 0.56435 0.57304 Eigenvalues --- 0.59829 0.65660 1.26485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.79299485D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24212729D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 -0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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0.08929 D82 -3.05282 -0.00000 0.00000 -0.00005 -0.00005 -3.05286 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.485679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185023 5.343644 7.723420 2 9 0 -0.334115 7.422695 1.451700 3 9 0 2.955953 10.171521 4.811723 4 8 0 2.720126 5.928159 5.038285 5 1 0 1.770444 5.750524 5.006994 6 7 0 5.167105 6.083888 1.617364 7 7 0 4.921038 8.146142 2.518987 8 7 0 4.750318 7.190802 3.460535 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100247 9.168823 15.948855 11 6 0 5.168070 7.431336 1.436419 12 6 0 4.896401 5.971344 2.903400 13 6 0 4.418110 7.541573 4.817750 14 6 0 2.919275 7.320713 5.137350 15 6 0 2.016690 8.106825 4.121853 16 6 0 1.203529 7.406186 3.225191 17 6 0 0.442691 8.112271 2.303930 18 6 0 0.410087 9.510508 2.297117 19 6 0 1.250234 10.170810 3.163113 20 6 0 2.055323 9.499665 4.037472 21 6 0 2.567858 7.838285 6.474457 22 6 0 2.204851 7.114838 7.599080 23 6 0 1.744940 5.491775 9.352807 24 6 0 1.633886 6.832181 9.733938 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085419 6.428450 12.149885 27 6 0 0.734245 6.901975 13.404178 28 6 0 0.556932 8.277912 13.604453 29 6 0 0.736451 9.169576 12.537563 30 6 0 1.087150 8.685724 11.287555 31 6 0 0.194526 8.770007 14.897420 32 1 0 5.362257 7.900700 0.481600 33 1 0 4.796905 5.055722 3.467988 34 1 0 1.194187 6.323778 3.179585 35 1 0 -0.316583 10.017941 1.664576 36 1 0 2.580435 8.915161 6.605642 37 1 0 1.578752 4.609836 9.955992 38 1 0 1.225266 5.360688 12.018126 39 1 0 0.598248 6.214078 14.231555 40 1 0 0.599414 10.233994 12.694967 41 1 0 1.227974 9.367160 10.456090 42 1 0 4.677156 8.589137 4.958068 43 1 0 5.001284 6.923791 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777840 4.457067 4.581351 0.966658 0.000000 6 N 6.835546 5.664209 5.639314 4.208879 4.810201 7 N 6.513516 5.411017 3.635981 4.013767 4.674977 8 N 5.307063 5.471805 3.732311 2.864479 3.653161 9 N 2.602385 7.635492 4.766102 4.205657 4.230724 10 N 9.354797 14.603807 11.592302 11.725909 11.615014 11 C 7.265219 5.502212 4.877987 4.607104 5.207494 12 C 5.565804 5.618910 5.004850 3.048897 3.774318 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529084 16 C 5.044945 2.347316 3.638015 2.787820 2.497485 17 C 6.330235 1.343591 4.104391 4.175374 3.827183 18 C 7.068091 2.372241 3.638903 5.067890 4.830268 19 C 6.706098 3.604334 2.372213 4.865896 4.817618 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775663 6.658184 4.204381 2.869039 2.961244 23 C 1.694261 8.395143 6.632346 4.444831 4.353583 24 C 2.561577 8.533300 6.093213 4.903706 4.851044 25 C 3.994580 9.756604 7.090988 6.362629 6.286635 26 C 4.688233 10.837655 8.447372 7.314192 7.207616 27 C 6.066644 12.011423 9.458128 8.653335 8.538866 28 C 6.771054 12.215350 9.308768 9.142209 9.043042 29 C 6.317601 11.273600 8.100536 8.407194 8.334777 30 C 5.007782 10.017948 6.901914 7.023116 6.966185 31 C 8.195629 13.523391 10.550403 10.566802 10.460465 32 H 8.311276 5.798124 5.449486 5.624514 6.164704 33 H 5.001352 5.999612 5.600547 2.745904 3.465653 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159379 7.700164 5.217715 5.082371 38 H 4.400674 10.878093 8.835816 7.160643 7.043093 39 H 6.755097 12.870694 10.485865 9.439297 9.310287 40 H 7.151641 11.626949 8.228166 9.036726 8.976510 41 H 4.957027 9.343453 5.957499 6.588313 6.562544 42 H 4.938737 6.226399 2.342626 3.304120 4.063138 43 H 3.917389 6.719471 3.900372 2.532500 3.473285 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022111 6.947767 6.041539 0.000000 10 N 15.577338 14.374301 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024707 15.536564 12 C 1.319029 2.208648 1.348635 6.806711 14.330885 13 C 3.595596 2.429558 1.440637 4.683858 12.122912 14 C 4.355776 3.397678 2.486223 3.781247 11.376364 15 C 4.504426 3.317523 2.957898 4.649029 12.061809 16 C 4.476998 3.855662 3.561108 5.577345 12.911171 17 C 5.187079 4.483635 4.554392 6.619286 13.696535 18 C 5.901949 4.717987 5.056895 6.860353 13.665546 19 C 5.868061 4.241342 4.606463 6.137781 12.895851 20 C 5.216094 3.514277 3.595373 5.044397 12.109376 21 C 5.781466 4.612806 3.777048 2.381881 9.932438 22 C 6.754164 5.852231 4.859293 1.339294 8.902307 23 C 8.479322 7.989641 6.829191 2.306809 7.773882 24 C 8.883825 8.036627 7.014010 1.343305 6.862383 25 C 10.305277 9.342756 8.376039 2.437984 5.390761 26 C 11.301013 10.507932 9.461367 3.719365 4.831937 27 C 12.619370 11.728792 10.727921 4.859967 3.508612 28 C 13.029112 11.914292 11.030203 5.061411 2.592648 29 C 12.182073 10.905505 10.120232 4.214063 3.512404 30 C 10.813334 9.585282 8.770167 2.828962 4.834357 31 C 14.432660 13.264793 12.411747 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974756 16.452449 33 H 2.149183 3.235229 2.135601 6.594454 14.023970 34 H 4.275763 4.200811 3.671066 5.784936 13.146258 35 H 6.749061 5.627284 6.073852 7.770425 14.311130 36 H 6.292050 4.771851 4.192077 2.556544 9.723478 37 H 9.196838 8.887372 7.675361 3.343945 7.714779 38 H 11.146164 10.566510 9.434388 4.079140 5.631119 39 H 13.416752 12.633433 11.584841 5.824415 3.488199 40 H 12.680713 11.251051 10.571933 4.851565 3.494553 41 H 10.218597 8.838961 8.129037 2.462086 5.654553 42 H 4.204358 2.490952 2.050195 4.792602 11.998209 43 H 3.981587 3.228275 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331998 3.274196 1.548364 0.000000 15 C 4.195120 3.786508 2.563318 1.569671 0.000000 16 C 4.349474 3.974874 3.590000 2.570494 1.398616 17 C 4.852365 4.977797 4.738031 3.845556 2.404651 18 C 5.263284 5.746327 5.127820 4.377002 2.807340 19 C 5.082876 5.567540 4.436907 3.847903 2.401389 20 C 4.553312 4.669785 3.166342 2.589204 1.395929 21 C 5.684060 4.654034 2.501230 1.476221 2.431182 22 C 6.845380 5.531856 3.580002 2.571556 3.620850 23 C 8.840187 7.194202 5.649270 4.742800 5.854504 24 C 9.038709 7.618484 5.694212 4.797865 5.767734 25 C 10.400501 9.042902 7.011556 6.164719 7.039642 26 C 11.508787 10.011494 8.130564 7.303068 8.254302 27 C 12.773656 11.333841 9.365185 8.560966 9.447639 28 C 13.039952 11.775559 9.625853 8.842439 9.595826 29 C 12.078746 10.970459 8.706349 7.933861 8.578614 30 C 10.736493 9.600641 7.366326 6.560865 7.248894 31 C 14.412728 13.183197 10.997612 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289666 4.948409 33 H 3.147790 1.080289 2.853909 3.382669 4.179278 34 H 4.478510 3.729192 3.815794 2.793323 2.177989 35 H 6.068278 6.714525 6.204210 5.459485 3.890339 36 H 5.968120 5.266532 2.908669 2.193846 2.672157 37 H 9.665774 7.911988 6.561903 5.689039 6.816003 38 H 11.480671 9.845221 8.172878 7.352309 8.397545 39 H 13.641132 12.118586 10.245649 9.450733 10.382704 40 H 12.469259 11.511259 9.158719 8.425351 8.946050 41 H 10.031264 9.057155 6.730574 5.944530 6.506388 42 H 3.739453 3.335051 1.088202 2.175130 2.830188 43 H 4.104321 2.773220 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669100 6.088614 5.470655 4.288918 23 C 6.442497 7.632137 8.228901 7.774986 6.664256 24 C 6.548166 7.632994 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090263 8.413624 7.413069 26 C 8.978868 10.009554 10.345636 9.736246 8.728363 27 C 10.202266 11.169840 11.413865 10.762478 9.809609 28 C 10.435855 11.302315 11.375267 10.634158 9.760379 29 C 9.489361 10.292300 10.251316 9.441756 8.608132 30 C 8.164097 9.024949 9.053544 8.260668 7.359590 31 C 11.794873 12.613097 12.623884 11.864685 11.042348 32 H 5.006682 5.250503 5.514669 5.408572 5.112410 33 H 4.300695 5.445796 6.360836 6.231849 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685682 37 H 7.298222 8.491863 9.167373 8.784962 7.691972 38 H 9.027748 10.126660 10.601111 10.077160 9.028343 39 H 11.087269 12.078724 12.382757 11.772477 10.809139 40 H 9.901419 10.606598 10.424709 9.554256 8.809718 41 H 7.492124 8.285478 8.201118 7.337157 6.473078 42 H 4.058118 5.020214 5.112481 4.179396 2.924136 43 H 4.456111 5.696083 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472066 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612632 7.825939 9.878574 10.032360 11.374394 33 H 4.663707 5.293829 6.643472 7.240347 8.685829 34 H 3.877742 4.602082 6.253338 6.588729 7.958014 35 H 6.017130 7.071349 9.156689 8.892019 9.919584 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218787 4.854338 2.718671 2.747686 2.166441 39 H 8.166393 6.883478 5.063477 4.656518 3.406753 40 H 6.950464 6.186649 5.913620 4.627111 3.406978 41 H 4.470588 3.766929 4.062401 2.666906 2.147770 42 H 2.704137 3.906507 6.124155 5.929361 7.120864 43 H 2.774188 3.498324 5.239632 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514302 13.762593 13.980083 12.975144 11.647381 33 H 9.541218 10.892278 11.450232 10.754918 9.385351 34 H 8.971570 10.251252 10.625564 9.791825 8.445675 35 H 11.171023 12.191462 12.097578 10.956754 9.815651 36 H 6.257590 7.326761 7.313276 6.217128 4.919640 37 H 2.892041 4.225764 5.273535 5.307090 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324144 9.472583 9.582958 8.562407 7.277354 43 H 7.728062 8.977312 9.336689 8.525124 7.200924 31 32 33 34 35 31 C 0.000000 32 H 15.338743 0.000000 33 H 12.868944 4.163177 0.000000 34 H 12.012120 5.209473 3.830237 0.000000 35 H 13.301382 6.175060 7.350080 4.269019 0.000000 36 H 8.629439 6.802320 5.445446 4.513847 5.832921 37 H 6.606120 10.719553 7.255998 7.000370 10.079062 38 H 4.579980 12.516302 9.271163 8.890913 11.457021 39 H 2.671917 14.649292 11.611411 11.068569 13.161887 40 H 2.675443 13.315228 11.382907 10.304661 11.070468 41 H 4.598915 10.896480 8.953175 7.887386 8.949855 42 H 10.904926 4.580620 3.836626 4.519505 6.150285 43 H 10.710536 5.131029 2.772042 4.501708 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615569 2.222865 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537862 6.331844 4.959730 4.303583 0.000000 41 H 4.106021 4.796382 4.300207 4.959094 2.481745 42 H 2.686454 7.100295 8.496049 10.405573 8.899053 43 H 3.321999 6.072243 7.688415 9.799431 9.056364 41 42 43 41 H 0.000000 42 H 6.536852 0.000000 43 H 6.686785 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155473 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2438498566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000043 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2666 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2528 1784. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000376 -0.000000035 -0.000000049 2 9 -0.000000796 -0.000000205 0.000000389 3 9 -0.000000574 0.000000115 -0.000000104 4 8 -0.000000121 0.000000037 -0.000000135 5 1 -0.000000017 -0.000000005 0.000000048 6 7 -0.000000784 0.000000365 -0.000000477 7 7 -0.000000577 0.000000375 -0.000000410 8 7 -0.000000636 0.000000305 -0.000000427 9 7 0.000000289 -0.000000115 0.000000014 10 7 0.000001175 -0.000000391 0.000000387 11 6 -0.000000794 0.000000519 -0.000000446 12 6 -0.000000184 0.000000373 -0.000000440 13 6 -0.000000394 0.000000297 -0.000000359 14 6 -0.000000172 0.000000195 -0.000000060 15 6 -0.000000453 0.000000076 0.000000052 16 6 -0.000000560 -0.000000039 0.000000101 17 6 -0.000000804 -0.000000171 0.000000235 18 6 -0.000000890 -0.000000164 0.000000264 19 6 -0.000000823 -0.000000029 0.000000190 20 6 -0.000000792 0.000000008 0.000000119 21 6 -0.000000114 0.000000000 -0.000000097 22 6 0.000000146 0.000000077 0.000000014 23 6 0.000000637 -0.000000053 0.000000061 24 6 0.000000465 -0.000000110 0.000000098 25 6 0.000000664 -0.000000177 0.000000147 26 6 0.000000949 -0.000000203 0.000000106 27 6 0.000001077 -0.000000271 0.000000234 28 6 0.000000932 -0.000000290 0.000000250 29 6 0.000000655 -0.000000227 0.000000215 30 6 0.000000537 -0.000000211 0.000000171 31 6 0.000001074 -0.000000349 0.000000322 32 1 -0.000001021 0.000000467 -0.000000492 33 1 -0.000000224 0.000000385 -0.000000430 34 1 -0.000000424 -0.000000050 0.000000138 35 1 -0.000001099 -0.000000227 0.000000420 36 1 -0.000000189 0.000000055 -0.000000064 37 1 0.000000817 -0.000000115 0.000000048 38 1 0.000001045 -0.000000175 0.000000116 39 1 0.000001277 -0.000000287 0.000000223 40 1 0.000000558 -0.000000274 0.000000278 41 1 0.000000317 -0.000000167 0.000000168 42 1 -0.000000409 0.000000320 -0.000000394 43 1 -0.000000140 0.000000373 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000026 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= 1.86D-11 DEPred=-4.49D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00340 0.00405 0.00525 0.00967 Eigenvalues --- 0.01237 0.01497 0.01534 0.01716 0.01786 Eigenvalues --- 0.01812 0.01861 0.01919 0.02016 0.02061 Eigenvalues --- 0.02063 0.02074 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02177 0.02200 0.02207 0.02231 Eigenvalues --- 0.02284 0.02304 0.02376 0.02481 0.02502 Eigenvalues --- 0.02528 0.03431 0.04256 0.04671 0.04875 Eigenvalues --- 0.05557 0.06204 0.06411 0.07284 0.07334 Eigenvalues --- 0.07845 0.08222 0.09431 0.12691 0.12905 Eigenvalues --- 0.15496 0.15647 0.15800 0.15964 0.15988 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16110 Eigenvalues --- 0.16358 0.16692 0.19015 0.20507 0.22035 Eigenvalues --- 0.22517 0.22917 0.23207 0.23617 0.23842 Eigenvalues --- 0.23933 0.24191 0.24352 0.24820 0.24932 Eigenvalues --- 0.25080 0.25097 0.25216 0.25847 0.26397 Eigenvalues --- 0.27056 0.28163 0.31953 0.33189 0.34064 Eigenvalues --- 0.34370 0.34592 0.34952 0.35197 0.35316 Eigenvalues --- 0.35358 0.35382 0.35452 0.35532 0.35657 Eigenvalues --- 0.35816 0.35900 0.36357 0.36517 0.39698 Eigenvalues --- 0.39983 0.40481 0.41065 0.41715 0.42359 Eigenvalues --- 0.43452 0.43718 0.44511 0.45331 0.45562 Eigenvalues --- 0.46291 0.46537 0.46610 0.47241 0.48851 Eigenvalues --- 0.49118 0.50945 0.51478 0.51976 0.52141 Eigenvalues --- 0.53574 0.54240 0.54908 0.56340 0.56971 Eigenvalues --- 0.59808 0.65644 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.36687572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35353900D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96379 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 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0.00007 0.08936 D82 -3.05286 0.00000 0.00000 0.00007 0.00007 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-8.340179D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185006 5.343646 7.723415 2 9 0 -0.334112 7.422732 1.451692 3 9 0 2.955971 10.171523 4.811727 4 8 0 2.720109 5.928162 5.038280 5 1 0 1.770427 5.750535 5.006990 6 7 0 5.167100 6.083860 1.617372 7 7 0 4.921047 8.146119 2.518987 8 7 0 4.750317 7.190784 3.460539 9 7 0 1.882934 7.714799 8.752391 10 7 0 -0.100247 9.168814 15.948858 11 6 0 5.168076 7.431307 1.436422 12 6 0 4.896395 5.971323 2.903409 13 6 0 4.418107 7.541563 4.817751 14 6 0 2.919269 7.320715 5.137348 15 6 0 2.016692 8.106836 4.121851 16 6 0 1.203528 7.406206 3.225186 17 6 0 0.442697 8.112298 2.303925 18 6 0 0.410105 9.510536 2.297115 19 6 0 1.250255 10.170829 3.163114 20 6 0 2.055336 9.499676 4.037474 21 6 0 2.567854 7.838286 6.474455 22 6 0 2.204844 7.114840 7.599078 23 6 0 1.744928 5.491777 9.352803 24 6 0 1.633882 6.832182 9.733936 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085491 6.428455 12.149900 27 6 0 0.734317 6.901978 13.404194 28 6 0 0.556932 8.277908 13.604454 29 6 0 0.736381 9.169567 12.537548 30 6 0 1.087080 8.685717 11.287540 31 6 0 0.194526 8.770000 14.897423 32 1 0 5.362269 7.900666 0.481602 33 1 0 4.796890 5.055704 3.468001 34 1 0 1.194177 6.323798 3.179578 35 1 0 -0.316559 10.017977 1.664573 36 1 0 2.580438 8.915163 6.605642 37 1 0 1.578731 4.609838 9.955987 38 1 0 1.225400 5.360699 12.018154 39 1 0 0.598377 6.214084 14.231584 40 1 0 0.599288 10.233980 12.694941 41 1 0 1.227850 9.367150 10.456063 42 1 0 4.677160 8.589126 4.958066 43 1 0 5.001275 6.923779 5.505826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071285 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835536 5.664218 5.639324 4.208873 4.810198 7 N 6.513512 5.411017 3.635993 4.013763 4.674975 8 N 5.307056 5.471808 3.732317 2.864476 3.653159 9 N 2.602385 7.635497 4.766103 4.205658 4.230723 10 N 9.354796 14.603812 11.592306 11.725909 11.615013 11 C 7.265212 5.502216 4.877999 4.607099 5.207491 12 C 5.565794 5.618921 5.004858 3.048894 3.774318 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497487 17 C 6.330241 1.343591 4.104391 4.175375 3.827186 18 C 7.068096 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658187 4.204382 2.869040 2.961244 23 C 1.694261 8.395151 6.632347 4.444831 4.353585 24 C 2.561577 8.533307 6.093214 4.903706 4.851044 25 C 3.994579 9.756612 7.090989 6.362629 6.286635 26 C 4.688232 10.837690 8.447369 7.314193 7.207627 27 C 6.066643 12.011455 9.458127 8.653335 8.538875 28 C 6.771052 12.215356 9.308771 9.142209 9.043040 29 C 6.317600 11.273580 8.100543 8.407194 8.334767 30 C 5.007781 10.017926 6.901922 7.023115 6.966173 31 C 8.195627 13.523397 10.550407 10.566802 10.460463 32 H 8.311270 5.798125 5.449500 5.624508 6.164700 33 H 5.001339 5.999626 5.600552 2.745902 3.465654 34 H 4.752778 2.555174 4.535727 2.437165 2.000032 35 H 8.050886 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159387 7.700165 5.217716 5.082372 38 H 4.400673 10.878152 8.835807 7.160643 7.043114 39 H 6.755096 12.870743 10.485860 9.439298 9.310302 40 H 7.151639 11.626909 8.228178 9.036726 8.976493 41 H 4.957025 9.343404 5.957512 6.588312 6.562522 42 H 4.938737 6.226395 2.342624 3.304120 4.063138 43 H 3.917383 6.719473 3.900369 2.532503 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022107 6.947769 6.041538 0.000000 10 N 15.577335 14.374308 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806706 14.330879 13 C 3.595596 2.429558 1.440637 4.683856 12.122913 14 C 4.355776 3.397679 2.486224 3.781247 11.376365 15 C 4.504433 3.317528 2.957903 4.649031 12.061812 16 C 4.477005 3.855663 3.561111 5.577348 12.911175 17 C 5.187089 4.483638 4.554397 6.619290 13.696540 18 C 5.901962 4.717993 5.056901 6.860357 13.665552 19 C 5.868075 4.241352 4.606470 6.137783 12.895857 20 C 5.216106 3.514288 3.595380 5.044399 12.109380 21 C 5.781466 4.612809 3.777049 2.381881 9.932440 22 C 6.754160 5.852232 4.859291 1.339294 8.902308 23 C 8.479311 7.989638 6.829185 2.306809 7.773880 24 C 8.883818 8.036627 7.014006 1.343305 6.862383 25 C 10.305270 9.342757 8.376035 2.437985 5.390760 26 C 11.300992 10.507919 9.461348 3.719363 4.831937 27 C 12.619352 11.728782 10.727905 4.859966 3.508612 28 C 13.029107 11.914296 11.030201 5.061412 2.592648 29 C 12.182081 10.905524 10.120245 4.214065 3.512404 30 C 10.813342 9.585301 8.770181 2.828965 4.834357 31 C 14.432657 13.264799 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452455 33 H 2.149183 3.235229 2.135601 6.594445 14.023959 34 H 4.275766 4.200809 3.671067 5.784939 13.146260 35 H 6.749076 5.627290 6.073858 7.770429 14.311138 36 H 6.292053 4.771858 4.192080 2.556544 9.723481 37 H 9.196826 8.887369 7.675355 3.343944 7.714774 38 H 11.146130 10.566482 9.434354 4.079135 5.631120 39 H 13.416726 12.633415 11.584816 5.824413 3.488199 40 H 12.680731 11.251080 10.571957 4.851569 3.494553 41 H 10.218617 8.838993 8.129065 2.462092 5.654553 42 H 4.204358 2.490952 2.050195 4.792605 11.998215 43 H 3.981587 3.228275 2.077853 4.570552 11.837340 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548364 0.000000 15 C 4.195126 3.786516 2.563318 1.569671 0.000000 16 C 4.349477 3.974883 3.590000 2.570494 1.398616 17 C 4.852372 4.977808 4.738031 3.845556 2.404651 18 C 5.263295 5.746340 5.127820 4.377002 2.807340 19 C 5.082889 5.567552 4.436907 3.847903 2.401389 20 C 4.553325 4.669796 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845379 5.531851 3.580001 2.571556 3.620851 23 C 8.840181 7.194192 5.649266 4.742800 5.854507 24 C 9.038706 7.618475 5.694208 4.797865 5.767737 25 C 10.400500 9.042894 7.011553 6.164720 7.039645 26 C 11.508771 10.011471 8.130545 7.303065 8.254312 27 C 12.773643 11.333821 9.365169 8.560964 9.447649 28 C 13.039953 11.775553 9.625853 8.842440 9.595829 29 C 12.078761 10.970466 8.706364 7.933865 8.578610 30 C 10.736507 9.600649 7.366342 6.560869 7.248888 31 C 14.412731 13.183191 10.997612 10.236391 10.948654 32 H 1.081523 3.131222 4.452256 5.289666 4.948414 33 H 3.147790 1.080289 2.853909 3.382670 4.179285 34 H 4.478508 3.729199 3.815794 2.793323 2.177989 35 H 6.068289 6.714537 6.204210 5.459485 3.890339 36 H 5.968126 5.266534 2.908669 2.193845 2.672156 37 H 9.665767 7.911977 6.561900 5.689040 6.816006 38 H 11.480643 9.845184 8.172842 7.352302 8.397560 39 H 13.641112 12.118558 10.245623 9.450730 10.382718 40 H 12.469284 11.511276 9.158745 8.425357 8.946041 41 H 10.031290 9.057176 6.730607 5.944537 6.506374 42 H 3.739453 3.335051 1.088202 2.175130 2.830185 43 H 4.104322 2.773220 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669103 6.088617 5.470656 4.288918 23 C 6.442503 7.632145 8.228908 7.774991 6.664259 24 C 6.548170 7.633000 7.998595 7.380341 6.304192 25 C 7.851432 8.846647 9.090271 8.413629 7.413072 26 C 8.978889 10.009583 10.345664 9.736264 8.728371 27 C 10.202284 11.169866 11.413891 10.762495 9.809617 28 C 10.435859 11.302320 11.375274 10.634164 9.760382 29 C 9.489349 10.292284 10.251302 9.441748 8.608129 30 C 8.164083 9.024931 9.053528 8.260659 7.359586 31 C 11.794877 12.613102 12.623891 11.864691 11.042352 32 H 5.006683 5.250508 5.514680 5.408586 5.112422 33 H 4.300706 5.445809 6.360848 6.231860 5.252553 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298227 8.491870 9.167380 8.784967 7.691974 38 H 9.027782 10.126706 10.601154 10.077187 9.028354 39 H 11.087297 12.078763 12.382795 11.772502 10.809150 40 H 9.901397 10.606567 10.424680 9.554238 8.809712 41 H 7.492094 8.285438 8.201080 7.337132 6.473066 42 H 4.058115 5.020210 5.112477 4.179392 2.924133 43 H 4.456113 5.696085 6.169764 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335053 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968492 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612635 7.825939 9.878569 10.032359 11.374394 33 H 4.663704 5.293821 6.643458 7.240334 8.685817 34 H 3.877742 4.602084 6.253343 6.588734 7.958018 35 H 6.017131 7.071352 9.156698 8.892027 9.919592 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704140 3.906509 6.124155 5.929362 7.120866 43 H 2.774185 3.498319 5.239624 5.405981 6.718516 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514289 13.762584 13.980087 12.975161 11.647397 33 H 9.541190 10.892253 11.450220 10.754919 9.385354 34 H 8.971591 10.251271 10.625567 9.791812 8.445660 35 H 11.171057 12.191493 12.097587 10.956737 9.815631 36 H 6.257586 7.326758 7.313279 6.217136 4.919647 37 H 2.892043 4.225764 5.273531 5.307084 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324126 9.472570 9.582963 8.562430 7.277380 43 H 7.728029 8.977283 9.336682 8.525139 7.200941 31 32 33 34 35 31 C 0.000000 32 H 15.338748 0.000000 33 H 12.868933 4.163177 0.000000 34 H 12.012123 5.209470 3.830247 0.000000 35 H 13.301390 6.175072 7.350093 4.269019 0.000000 36 H 8.629442 6.802328 5.445445 4.513846 5.832920 37 H 6.606116 10.719546 7.255984 7.000376 10.079069 38 H 4.579980 12.516276 9.271121 8.890948 11.457073 39 H 2.671917 14.649274 11.611377 11.068598 13.161933 40 H 2.675443 13.315254 11.382918 10.304637 11.070432 41 H 4.598915 10.896508 8.953191 7.887355 8.949809 42 H 10.904932 4.580620 3.836626 4.519502 6.150280 43 H 10.710530 5.131029 2.772041 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615559 2.222874 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537874 6.331837 4.959730 4.303584 0.000000 41 H 4.106036 4.796375 4.300207 4.959094 2.481745 42 H 2.686458 7.100296 8.496013 10.405549 8.899092 43 H 3.321996 6.072236 7.688359 9.799389 9.056395 41 42 43 41 H 0.000000 42 H 6.536899 0.000000 43 H 6.686826 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2434677664 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000058 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3149 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2856. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2461 2235. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000414 -0.000000030 -0.000000028 2 9 -0.000000801 -0.000000213 0.000000385 3 9 -0.000000612 0.000000175 -0.000000002 4 8 -0.000000140 0.000000098 -0.000000086 5 1 -0.000000045 -0.000000029 0.000000037 6 7 -0.000000469 0.000000474 -0.000000469 7 7 -0.000000886 0.000000401 -0.000000432 8 7 -0.000000342 0.000000411 -0.000000334 9 7 0.000000244 -0.000000031 0.000000009 10 7 0.000001186 -0.000000400 0.000000362 11 6 -0.000000804 0.000000379 -0.000000452 12 6 -0.000000652 0.000000365 -0.000000513 13 6 -0.000000264 0.000000268 -0.000000319 14 6 -0.000000166 0.000000082 -0.000000165 15 6 -0.000000533 -0.000000034 0.000000048 16 6 -0.000000520 -0.000000068 0.000000179 17 6 -0.000000734 -0.000000154 0.000000249 18 6 -0.000000971 -0.000000103 0.000000339 19 6 -0.000000898 -0.000000025 0.000000153 20 6 -0.000000621 -0.000000012 -0.000000101 21 6 -0.000000103 0.000000096 -0.000000071 22 6 0.000000130 -0.000000013 0.000000029 23 6 0.000000592 -0.000000086 0.000000021 24 6 0.000000578 -0.000000131 0.000000058 25 6 0.000000655 -0.000000171 0.000000131 26 6 0.000000924 -0.000000213 0.000000149 27 6 0.000001049 -0.000000303 0.000000192 28 6 0.000000929 -0.000000283 0.000000269 29 6 0.000000691 -0.000000230 0.000000223 30 6 0.000000543 -0.000000176 0.000000178 31 6 0.000001072 -0.000000341 0.000000327 32 1 -0.000001008 0.000000468 -0.000000456 33 1 -0.000000228 0.000000351 -0.000000435 34 1 -0.000000413 -0.000000058 0.000000130 35 1 -0.000001068 -0.000000222 0.000000413 36 1 -0.000000198 0.000000054 -0.000000033 37 1 0.000000816 -0.000000098 0.000000031 38 1 0.000001023 -0.000000176 0.000000113 39 1 0.000001265 -0.000000289 0.000000212 40 1 0.000000574 -0.000000261 0.000000278 41 1 0.000000341 -0.000000160 0.000000175 42 1 -0.000000428 0.000000322 -0.000000356 43 1 -0.000000122 0.000000367 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000028 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= -4.77D-11 DEPred=-8.34D-12 R= 5.73D+00 Trust test= 5.73D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00349 0.00396 0.00522 0.00965 Eigenvalues --- 0.01239 0.01501 0.01532 0.01714 0.01786 Eigenvalues --- 0.01812 0.01855 0.01935 0.02016 0.02059 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02167 Eigenvalues --- 0.02169 0.02173 0.02200 0.02207 0.02218 Eigenvalues --- 0.02284 0.02304 0.02381 0.02481 0.02501 Eigenvalues --- 0.02532 0.03395 0.04315 0.04676 0.04880 Eigenvalues --- 0.05556 0.06204 0.06418 0.07274 0.07352 Eigenvalues --- 0.07848 0.08223 0.09441 0.12684 0.12903 Eigenvalues --- 0.15499 0.15643 0.15813 0.15964 0.15987 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16113 Eigenvalues --- 0.16340 0.16627 0.18994 0.20534 0.22037 Eigenvalues --- 0.22537 0.22926 0.23219 0.23615 0.23836 Eigenvalues --- 0.23935 0.24195 0.24355 0.24832 0.24929 Eigenvalues --- 0.25082 0.25103 0.25224 0.25848 0.26323 Eigenvalues --- 0.27089 0.28193 0.31966 0.33208 0.34086 Eigenvalues --- 0.34384 0.34593 0.34951 0.35200 0.35316 Eigenvalues --- 0.35358 0.35381 0.35452 0.35532 0.35656 Eigenvalues --- 0.35821 0.35900 0.36367 0.36528 0.39680 Eigenvalues --- 0.40008 0.40506 0.41037 0.41713 0.42360 Eigenvalues --- 0.43438 0.43698 0.44533 0.45334 0.45554 Eigenvalues --- 0.46285 0.46549 0.46616 0.47181 0.48853 Eigenvalues --- 0.49142 0.50983 0.51498 0.52025 0.52143 Eigenvalues --- 0.53587 0.54248 0.54858 0.56178 0.56749 Eigenvalues --- 0.59811 0.65690 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.86047534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40421 0.59579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 -0.00000 0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 -0.00000 0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 -0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 -0.00000 -0.00000 0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 0.00000 -0.00000 2.04950 R42 2.64936 0.00000 -0.00000 0.00000 -0.00000 2.64936 R43 2.70255 0.00000 -0.00000 0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 -0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96379 -0.00000 -0.00000 0.00000 -0.00000 1.96378 A16 1.87651 0.00000 -0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 -0.00000 0.00000 0.00000 1.93013 A25 1.94699 -0.00000 -0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 -0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 -0.00000 0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 -0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 0.00000 2.06824 A30 2.08224 0.00000 -0.00000 0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 0.00000 2.13234 A32 2.06646 0.00000 -0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 -0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 -0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 -0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 0.00000 2.10676 A42 2.10948 0.00000 -0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 -0.00000 0.00000 0.00000 2.23250 A44 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 A45 2.00771 0.00000 -0.00000 0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 0.00000 2.19021 A48 2.12706 -0.00000 -0.00000 0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 -0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 -0.00000 0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 -0.00000 0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 0.00000 2.09065 A62 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 0.00000 2.09180 A64 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 -0.00000 0.00000 2.09152 A69 2.10088 0.00000 -0.00000 0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 -0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 -0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 -0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 -0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 -0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05053 0.00000 0.00000 -0.00000 0.00000 3.05053 D70 -0.04456 -0.00000 -0.00000 0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 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=-1.104546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185017 5.343645 7.723417 2 9 0 -0.334116 7.422711 1.451700 3 9 0 2.955962 10.171522 4.811725 4 8 0 2.720121 5.928160 5.038283 5 1 0 1.770439 5.750528 5.006993 6 7 0 5.167103 6.083875 1.617367 7 7 0 4.921042 8.146131 2.518985 8 7 0 4.750318 7.190794 3.460536 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948855 11 6 0 5.168072 7.431323 1.436419 12 6 0 4.896400 5.971335 2.903404 13 6 0 4.418109 7.541570 4.817749 14 6 0 2.919274 7.320714 5.137349 15 6 0 2.016691 8.106830 4.121853 16 6 0 1.203528 7.406194 3.225191 17 6 0 0.442692 8.112282 2.303930 18 6 0 0.410093 9.510520 2.297119 19 6 0 1.250242 10.170818 3.163115 20 6 0 2.055328 9.499670 4.037473 21 6 0 2.567858 7.838286 6.474456 22 6 0 2.204849 7.114839 7.599079 23 6 0 1.744936 5.491776 9.352805 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085447 6.428452 12.149890 27 6 0 0.734273 6.901976 13.404184 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736422 9.169572 12.537556 30 6 0 1.087121 8.685721 11.287548 31 6 0 0.194524 8.770004 14.897420 32 1 0 5.362261 7.900684 0.481599 33 1 0 4.796901 5.055714 3.467994 34 1 0 1.194182 6.323787 3.179583 35 1 0 -0.316576 10.017956 1.664578 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578744 4.609837 9.955989 38 1 0 1.225319 5.360693 12.018137 39 1 0 0.598299 6.214080 14.231566 40 1 0 0.599362 10.233988 12.694956 41 1 0 1.227924 9.367156 10.456079 42 1 0 4.677159 8.589133 4.958065 43 1 0 5.001282 6.923787 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835542 5.664216 5.639319 4.208876 4.810199 7 N 6.513515 5.411019 3.635987 4.013765 4.674976 8 N 5.307060 5.471808 3.732314 2.864477 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592304 11.725909 11.615013 11 C 7.265216 5.502216 4.877993 4.607101 5.207493 12 C 5.565799 5.618918 5.004854 3.048895 3.774318 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961244 23 C 1.694261 8.395144 6.632347 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994580 9.756604 7.090988 6.362629 6.286634 26 C 4.688233 10.837666 8.447371 7.314193 7.207619 27 C 6.066643 12.011432 9.458128 8.653335 8.538869 28 C 6.771053 12.215349 9.308769 9.142209 9.043040 29 C 6.317601 11.273588 8.100539 8.407194 8.334772 30 C 5.007782 10.017936 6.901917 7.023116 6.966179 31 C 8.195628 13.523390 10.550405 10.566803 10.460463 32 H 8.311273 5.798126 5.449493 5.624511 6.164702 33 H 5.001346 5.999621 5.600550 2.745903 3.465654 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427019 9.159380 7.700164 5.217716 5.082370 38 H 4.400673 10.878114 8.835812 7.160644 7.043100 39 H 6.755097 12.870710 10.485863 9.439298 9.310292 40 H 7.151640 11.626929 8.228171 9.036726 8.976503 41 H 4.957026 9.343430 5.957504 6.588313 6.562534 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917388 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374306 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397679 2.486223 3.781247 11.376364 15 C 4.504430 3.317526 2.957901 4.649029 12.061809 16 C 4.477003 3.855664 3.561110 5.577345 12.911170 17 C 5.187086 4.483638 4.554395 6.619286 13.696533 18 C 5.901958 4.717991 5.056899 6.860352 13.665545 19 C 5.868070 4.241348 4.606467 6.137780 12.895851 20 C 5.216101 3.514283 3.595377 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390761 26 C 11.301004 10.507928 9.461360 3.719365 4.831937 27 C 12.619363 11.728790 10.727916 4.859967 3.508612 28 C 13.029110 11.914295 11.030203 5.061412 2.592648 29 C 12.182077 10.905514 10.120238 4.214064 3.512404 30 C 10.813337 9.585291 8.770174 2.828963 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974757 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023965 34 H 4.275766 4.200811 3.671068 5.784936 13.146256 35 H 6.749071 5.627289 6.073856 7.770424 14.311128 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196833 8.887371 7.675359 3.343944 7.714777 38 H 11.146151 10.566500 9.434375 4.079138 5.631119 39 H 13.416741 12.633427 11.584832 5.824414 3.488199 40 H 12.680721 11.251064 10.571943 4.851566 3.494553 41 H 10.218606 8.838975 8.129049 2.462089 5.654553 42 H 4.204358 2.490952 2.050195 4.792605 11.998214 43 H 3.981587 3.228275 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548364 0.000000 15 C 4.195124 3.786513 2.563318 1.569671 0.000000 16 C 4.349477 3.974880 3.590000 2.570494 1.398616 17 C 4.852370 4.977804 4.738031 3.845556 2.404651 18 C 5.263291 5.746335 5.127820 4.377002 2.807340 19 C 5.082884 5.567547 4.436907 3.847903 2.401389 20 C 4.553319 4.669791 3.166342 2.589204 1.395929 21 C 5.684061 4.654034 2.501230 1.476221 2.431181 22 C 6.845380 5.531854 3.580002 2.571556 3.620849 23 C 8.840185 7.194198 5.649270 4.742800 5.854504 24 C 9.038708 7.618481 5.694211 4.797865 5.767734 25 C 10.400501 9.042899 7.011556 6.164720 7.039642 26 C 11.508781 10.011485 8.130558 7.303067 8.254305 27 C 12.773652 11.333833 9.365180 8.560965 9.447642 28 C 13.039953 11.775557 9.625854 8.842439 9.595826 29 C 12.078753 10.970462 8.706356 7.933863 8.578611 30 C 10.736500 9.600645 7.366334 6.560867 7.248890 31 C 14.412731 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289666 4.948412 33 H 3.147790 1.080289 2.853909 3.382670 4.179282 34 H 4.478510 3.729197 3.815794 2.793323 2.177989 35 H 6.068286 6.714533 6.204210 5.459485 3.890339 36 H 5.968123 5.266533 2.908669 2.193845 2.672157 37 H 9.665771 7.911983 6.561903 5.689039 6.816004 38 H 11.480660 9.845206 8.172865 7.352306 8.397550 39 H 13.641125 12.118575 10.245640 9.450732 10.382708 40 H 12.469270 11.511266 9.158730 8.425353 8.946045 41 H 10.031275 9.057164 6.730588 5.944533 6.506381 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104322 2.773220 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669099 6.088614 5.470654 4.288917 23 C 6.442498 7.632138 8.228902 7.774987 6.664256 24 C 6.548166 7.632994 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090264 8.413624 7.413069 26 C 8.978874 10.009563 10.345644 9.736251 8.728365 27 C 10.202271 11.169847 11.413873 10.762483 9.809611 28 C 10.435854 11.302314 11.375267 10.634158 9.760379 29 C 9.489354 10.292290 10.251307 9.441750 8.608129 30 C 8.164089 9.024939 9.053535 8.260662 7.359587 31 C 11.794872 12.613096 12.623884 11.864685 11.042348 32 H 5.006684 5.250507 5.514676 5.408580 5.112417 33 H 4.300702 5.445804 6.360843 6.231856 5.252549 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298223 8.491864 9.167374 8.784963 7.691972 38 H 9.027760 10.126676 10.601125 10.077169 9.028346 39 H 11.087278 12.078736 12.382769 11.772485 10.809142 40 H 9.901408 10.606583 10.424694 9.554246 8.809714 41 H 7.492110 8.285459 8.201100 7.337145 6.473072 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758872 2.422725 30 C 5.106524 4.161946 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825939 9.878572 10.032360 11.374395 33 H 4.663705 5.293825 6.643466 7.240341 8.685824 34 H 3.877741 4.602081 6.253338 6.588729 7.958013 35 H 6.017130 7.071349 9.156690 8.892019 9.919583 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854336 2.718672 2.747686 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406978 41 H 4.470592 3.766931 4.062399 2.666906 2.147770 42 H 2.704139 3.906509 6.124157 5.929363 7.120866 43 H 2.774187 3.498323 5.239630 5.405988 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514297 13.762591 13.980086 12.975152 11.647388 33 H 9.541206 10.892268 11.450227 10.754918 9.385352 34 H 8.971577 10.251257 10.625563 9.791818 8.445667 35 H 11.171033 12.191471 12.097577 10.956743 9.815639 36 H 6.257589 7.326760 7.313277 6.217132 4.919643 37 H 2.892042 4.225764 5.273534 5.307088 4.315968 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324139 9.472580 9.582962 8.562418 7.277366 43 H 7.728050 8.977302 9.336687 8.525131 7.200932 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209473 3.830244 0.000000 35 H 13.301380 6.175069 7.350088 4.269019 0.000000 36 H 8.629441 6.802324 5.445446 4.513846 5.832920 37 H 6.606118 10.719550 7.255992 7.000371 10.079062 38 H 4.579980 12.516292 9.271146 8.890925 11.457038 39 H 2.671917 14.649286 11.611397 11.068578 13.161901 40 H 2.675443 13.315240 11.382912 10.304649 11.070449 41 H 4.598915 10.896492 8.953181 7.887371 8.949833 42 H 10.904931 4.580620 3.836626 4.519504 6.150283 43 H 10.710535 5.131029 2.772042 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615565 2.222869 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537867 6.331841 4.959730 4.303584 0.000000 41 H 4.106027 4.796379 4.300207 4.959094 2.481745 42 H 2.686456 7.100297 8.496037 10.405566 8.899071 43 H 3.321997 6.072242 7.688394 9.799416 9.056377 41 42 43 41 H 0.000000 42 H 6.536872 0.000000 43 H 6.686802 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436586958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000035 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1981. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2154 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1956 1839. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000000007 -0.000000035 2 9 -0.000000809 -0.000000217 0.000000372 3 9 -0.000000668 0.000000094 -0.000000106 4 8 -0.000000103 0.000000079 -0.000000109 5 1 -0.000000055 -0.000000012 0.000000036 6 7 -0.000000599 0.000000412 -0.000000422 7 7 -0.000000749 0.000000434 -0.000000444 8 7 -0.000000447 0.000000310 -0.000000396 9 7 0.000000262 -0.000000071 0.000000040 10 7 0.000001181 -0.000000394 0.000000377 11 6 -0.000000814 0.000000456 -0.000000449 12 6 -0.000000468 0.000000353 -0.000000485 13 6 -0.000000311 0.000000291 -0.000000308 14 6 -0.000000232 0.000000094 -0.000000095 15 6 -0.000000482 0.000000078 0.000000034 16 6 -0.000000544 -0.000000067 0.000000138 17 6 -0.000000773 -0.000000175 0.000000253 18 6 -0.000000936 -0.000000139 0.000000289 19 6 -0.000000827 -0.000000044 0.000000226 20 6 -0.000000619 0.000000050 0.000000042 21 6 -0.000000099 0.000000053 -0.000000055 22 6 0.000000162 0.000000005 -0.000000026 23 6 0.000000613 -0.000000068 0.000000024 24 6 0.000000519 -0.000000104 0.000000090 25 6 0.000000668 -0.000000165 0.000000124 26 6 0.000000938 -0.000000196 0.000000140 27 6 0.000001069 -0.000000246 0.000000216 28 6 0.000000935 -0.000000282 0.000000248 29 6 0.000000658 -0.000000259 0.000000247 30 6 0.000000526 -0.000000199 0.000000190 31 6 0.000001081 -0.000000361 0.000000285 32 1 -0.000001009 0.000000473 -0.000000484 33 1 -0.000000226 0.000000379 -0.000000441 34 1 -0.000000418 -0.000000068 0.000000130 35 1 -0.000001096 -0.000000210 0.000000398 36 1 -0.000000199 0.000000050 -0.000000047 37 1 0.000000814 -0.000000115 0.000000045 38 1 0.000001043 -0.000000184 0.000000113 39 1 0.000001279 -0.000000288 0.000000216 40 1 0.000000561 -0.000000277 0.000000273 41 1 0.000000323 -0.000000161 0.000000166 42 1 -0.000000421 0.000000334 -0.000000373 43 1 -0.000000125 0.000000364 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000013 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= 1.55D-11 DEPred=-1.10D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00346 0.00404 0.00521 0.00954 Eigenvalues --- 0.01236 0.01499 0.01533 0.01715 0.01786 Eigenvalues --- 0.01812 0.01865 0.01917 0.02016 0.02060 Eigenvalues --- 0.02063 0.02076 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02176 0.02200 0.02207 0.02234 Eigenvalues --- 0.02284 0.02304 0.02381 0.02481 0.02501 Eigenvalues --- 0.02534 0.03417 0.04307 0.04675 0.04884 Eigenvalues --- 0.05552 0.06193 0.06408 0.07267 0.07347 Eigenvalues --- 0.07846 0.08221 0.09428 0.12657 0.12911 Eigenvalues --- 0.15498 0.15642 0.15792 0.15964 0.15989 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16114 Eigenvalues --- 0.16324 0.16694 0.18994 0.20487 0.22035 Eigenvalues --- 0.22527 0.22914 0.23205 0.23614 0.23832 Eigenvalues --- 0.23933 0.24197 0.24360 0.24802 0.24925 Eigenvalues --- 0.25081 0.25105 0.25225 0.25847 0.26298 Eigenvalues --- 0.27050 0.28170 0.31993 0.33211 0.34052 Eigenvalues --- 0.34376 0.34597 0.34950 0.35200 0.35316 Eigenvalues --- 0.35357 0.35382 0.35452 0.35533 0.35651 Eigenvalues --- 0.35816 0.35902 0.36329 0.36523 0.39649 Eigenvalues --- 0.39999 0.40487 0.41031 0.41723 0.42359 Eigenvalues --- 0.43438 0.43718 0.44510 0.45315 0.45525 Eigenvalues --- 0.46280 0.46536 0.46611 0.47166 0.48858 Eigenvalues --- 0.49128 0.51055 0.51469 0.51962 0.52138 Eigenvalues --- 0.53608 0.54260 0.54810 0.55964 0.56686 Eigenvalues --- 0.59794 0.65638 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.91583759D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35008542D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13072 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 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0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06463 0.00000 0.00000 0.00004 0.00004 -3.06459 D80 0.07640 0.00000 0.00000 0.00004 0.00004 0.07645 D81 0.08932 0.00000 0.00000 0.00005 0.00005 0.08936 D82 -3.05284 0.00000 0.00000 0.00004 0.00004 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.321890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185004 5.343645 7.723415 2 9 0 -0.334111 7.422732 1.451690 3 9 0 2.955974 10.171521 4.811727 4 8 0 2.720107 5.928160 5.038281 5 1 0 1.770424 5.750534 5.006990 6 7 0 5.167098 6.083865 1.617370 7 7 0 4.921048 8.146121 2.518990 8 7 0 4.750315 7.190784 3.460539 9 7 0 1.882933 7.714798 8.752391 10 7 0 -0.100246 9.168815 15.948858 11 6 0 5.168076 7.431312 1.436424 12 6 0 4.896390 5.971324 2.903405 13 6 0 4.418106 7.541560 4.817752 14 6 0 2.919268 7.320713 5.137349 15 6 0 2.016693 8.106835 4.121851 16 6 0 1.203528 7.406205 3.225186 17 6 0 0.442700 8.112299 2.303923 18 6 0 0.410109 9.510537 2.297112 19 6 0 1.250259 10.170828 3.163112 20 6 0 2.055339 9.499675 4.037472 21 6 0 2.567853 7.838285 6.474456 22 6 0 2.204842 7.114839 7.599078 23 6 0 1.744927 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085497 6.428456 12.149902 27 6 0 0.734323 6.901979 13.404196 28 6 0 0.556932 8.277908 13.604455 29 6 0 0.736375 9.169567 12.537547 30 6 0 1.087074 8.685717 11.287539 31 6 0 0.194527 8.770001 14.897423 32 1 0 5.362272 7.900674 0.481605 33 1 0 4.796882 5.055703 3.467994 34 1 0 1.194176 6.323798 3.179578 35 1 0 -0.316554 10.017978 1.664570 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578729 4.609838 9.955987 38 1 0 1.225410 5.360701 12.018157 39 1 0 0.598388 6.214086 14.231587 40 1 0 0.599278 10.233979 12.694939 41 1 0 1.227840 9.367149 10.456061 42 1 0 4.677162 8.589121 4.958070 43 1 0 5.001274 6.923773 5.505826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071286 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835539 5.664213 5.639319 4.208876 4.810200 7 N 6.513513 5.411018 3.635987 4.013766 4.674977 8 N 5.307057 5.471806 3.732314 2.864478 3.653161 9 N 2.602385 7.635498 4.766103 4.205658 4.230724 10 N 9.354796 14.603814 11.592307 11.725909 11.615013 11 C 7.265214 5.502215 4.877993 4.607102 5.207495 12 C 5.565796 5.618914 5.004853 3.048895 3.774318 13 C 4.273225 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542556 3.622711 2.370887 2.466021 2.529085 16 C 5.044950 2.347316 3.638015 2.787820 2.497487 17 C 6.330242 1.343591 4.104391 4.175375 3.827186 18 C 7.068097 2.372241 3.638903 5.067890 4.830270 19 C 6.706103 3.604334 2.372213 4.865896 4.817619 20 C 5.556579 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658187 4.204382 2.869039 2.961244 23 C 1.694261 8.395153 6.632346 4.444831 4.353585 24 C 2.561577 8.533309 6.093214 4.903706 4.851044 25 C 3.994579 9.756613 7.090989 6.362629 6.286635 26 C 4.688232 10.837694 8.447368 7.314192 7.207628 27 C 6.066643 12.011459 9.458127 8.653335 8.538876 28 C 6.771052 12.215358 9.308771 9.142209 9.043040 29 C 6.317600 11.273580 8.100544 8.407194 8.334766 30 C 5.007781 10.017925 6.901922 7.023115 6.966172 31 C 8.195627 13.523399 10.550408 10.566802 10.460463 32 H 8.311272 5.798126 5.449493 5.624512 6.164705 33 H 5.001342 5.999616 5.600549 2.745902 3.465653 34 H 4.752778 2.555174 4.535727 2.437164 2.000032 35 H 8.050887 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159389 7.700164 5.217716 5.082372 38 H 4.400673 10.878158 8.835806 7.160643 7.043115 39 H 6.755096 12.870748 10.485860 9.439297 9.310303 40 H 7.151639 11.626907 8.228179 9.036725 8.976492 41 H 4.957025 9.343401 5.957513 6.588312 6.562520 42 H 4.938735 6.226396 2.342625 3.304120 4.063138 43 H 3.917381 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022108 6.947768 6.041538 0.000000 10 N 15.577336 14.374305 13.542476 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536566 12 C 1.319028 2.208648 1.348635 6.806707 14.330881 13 C 3.595596 2.429558 1.440637 4.683856 12.122912 14 C 4.355776 3.397679 2.486223 3.781247 11.376365 15 C 4.504429 3.317526 2.957900 4.649031 12.061813 16 C 4.477001 3.855664 3.561109 5.577349 12.911176 17 C 5.187083 4.483637 4.554394 6.619291 13.696542 18 C 5.901955 4.717990 5.056897 6.860358 13.665555 19 C 5.868067 4.241347 4.606465 6.137785 12.895860 20 C 5.216100 3.514283 3.595376 5.044400 12.109382 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852231 4.859291 1.339294 8.902307 23 C 8.479314 7.989637 6.829185 2.306809 7.773880 24 C 8.883820 8.036626 7.014006 1.343305 6.862383 25 C 10.305272 9.342755 8.376035 2.437985 5.390760 26 C 11.300994 10.507916 9.461346 3.719363 4.831937 27 C 12.619354 11.728779 10.727904 4.859966 3.508612 28 C 13.029108 11.914294 11.030201 5.061412 2.592648 29 C 12.182082 10.905522 10.120246 4.214066 3.512404 30 C 10.813343 9.585299 8.770182 2.828965 4.834357 31 C 14.432658 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974757 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023962 34 H 4.275765 4.200811 3.671066 5.784939 13.146261 35 H 6.749067 5.627287 6.073853 7.770431 14.311141 36 H 6.292052 4.771855 4.192078 2.556544 9.723481 37 H 9.196831 8.887369 7.675356 3.343944 7.714774 38 H 11.146132 10.566479 9.434352 4.079135 5.631120 39 H 13.416727 12.633411 11.584814 5.824413 3.488199 40 H 12.680732 11.251079 10.571958 4.851569 3.494553 41 H 10.218619 8.838992 8.129067 2.462093 5.654553 42 H 4.204358 2.490951 2.050195 4.792602 11.998212 43 H 3.981587 3.228275 2.077853 4.570553 11.837341 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195124 3.786511 2.563318 1.569671 0.000000 16 C 4.349476 3.974878 3.590000 2.570494 1.398616 17 C 4.852369 4.977801 4.738031 3.845556 2.404651 18 C 5.263289 5.746331 5.127819 4.377002 2.807340 19 C 5.082882 5.567544 4.436907 3.847903 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501229 1.476221 2.431182 22 C 6.845379 5.531853 3.580000 2.571556 3.620851 23 C 8.840183 7.194194 5.649265 4.742800 5.854508 24 C 9.038706 7.618477 5.694207 4.797864 5.767737 25 C 10.400499 9.042896 7.011552 6.164719 7.039645 26 C 11.508771 10.011472 8.130542 7.303064 8.254314 27 C 12.773642 11.333822 9.365167 8.560963 9.447650 28 C 13.039952 11.775554 9.625852 8.842440 9.595830 29 C 12.078760 10.970468 8.706365 7.933865 8.578611 30 C 10.736507 9.600651 7.366343 6.560869 7.248888 31 C 14.412730 13.183193 10.997612 10.236391 10.948655 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853909 3.382669 4.179280 34 H 4.478511 3.729195 3.815794 2.793323 2.177989 35 H 6.068283 6.714529 6.204209 5.459485 3.890339 36 H 5.968124 5.266533 2.908670 2.193845 2.672157 37 H 9.665769 7.911980 6.561899 5.689039 6.816007 38 H 11.480642 9.845184 8.172838 7.352301 8.397562 39 H 13.641111 12.118558 10.245620 9.450729 10.382720 40 H 12.469283 11.511278 9.158747 8.425357 8.946041 41 H 10.031290 9.057179 6.730610 5.944538 6.506374 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688785 4.990239 4.259320 2.993622 22 C 4.496494 5.669103 6.088618 5.470657 4.288919 23 C 6.442504 7.632146 8.228910 7.774993 6.664260 24 C 6.548171 7.633002 7.998597 7.380343 6.304193 25 C 7.851433 8.846649 9.090273 8.413631 7.413073 26 C 8.978891 10.009586 10.345668 9.736267 8.728373 27 C 10.202287 11.169869 11.413895 10.762499 9.809619 28 C 10.435860 11.302322 11.375277 10.634166 9.760384 29 C 9.489349 10.292284 10.251303 9.441750 8.608130 30 C 8.164083 9.024931 9.053528 8.260660 7.359588 31 C 11.794878 12.613104 12.623894 11.864693 11.042354 32 H 5.006684 5.250507 5.514675 5.408579 5.112416 33 H 4.300698 5.445800 6.360839 6.231853 5.252547 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870246 4.860887 3.898344 2.685681 37 H 7.298228 8.491871 9.167382 8.784968 7.691975 38 H 9.027786 10.126711 10.601159 10.077191 9.028357 39 H 11.087300 12.078767 12.382800 11.772506 10.809153 40 H 9.901396 10.606566 10.424680 9.554239 8.809713 41 H 7.492092 8.285435 8.201078 7.337132 6.473067 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032884 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612634 7.825939 9.878570 10.032358 11.374393 33 H 4.663705 5.293823 6.643461 7.240338 8.685820 34 H 3.877742 4.602084 6.253344 6.588734 7.958018 35 H 6.017131 7.071354 9.156700 8.892029 9.919595 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940982 38 H 6.218778 4.854333 2.718674 2.747684 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906507 6.124152 5.929359 7.120862 43 H 2.774186 3.498319 5.239623 5.405982 6.718516 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514288 13.762582 13.980085 12.975159 11.647395 33 H 9.541193 10.892256 11.450223 10.754924 9.385358 34 H 8.971594 10.251272 10.625568 9.791812 8.445660 35 H 11.171061 12.191498 12.097590 10.956738 9.815632 36 H 6.257585 7.326758 7.313279 6.217136 4.919648 37 H 2.892043 4.225763 5.273531 5.307084 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324121 9.472564 9.582960 8.562429 7.277378 43 H 7.728027 8.977282 9.336682 8.525142 7.200945 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012124 5.209474 3.830240 0.000000 35 H 13.301393 6.175066 7.350084 4.269019 0.000000 36 H 8.629442 6.802325 5.445446 4.513846 5.832921 37 H 6.606115 10.719549 7.255988 7.000376 10.079072 38 H 4.579980 12.516275 9.271123 8.890952 11.457079 39 H 2.671917 14.649273 11.611380 11.068601 13.161939 40 H 2.675443 13.315253 11.382923 10.304636 11.070431 41 H 4.598915 10.896506 8.953195 7.887353 8.949807 42 H 10.904929 4.580619 3.836626 4.519504 6.150282 43 H 10.710531 5.131029 2.772042 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615558 2.222875 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537875 6.331836 4.959730 4.303584 0.000000 41 H 4.106037 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100293 8.496006 10.405542 8.899092 43 H 3.321998 6.072235 7.688354 9.799386 9.056400 41 42 43 41 H 0.000000 42 H 6.536900 0.000000 43 H 6.686832 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155473 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436139474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2856 1379. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2856 1379. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000000022 -0.000000013 2 9 -0.000000806 -0.000000218 0.000000379 3 9 -0.000000569 0.000000159 -0.000000046 4 8 -0.000000105 0.000000096 -0.000000115 5 1 -0.000000063 -0.000000030 0.000000040 6 7 -0.000000668 0.000000452 -0.000000542 7 7 -0.000000684 0.000000354 -0.000000388 8 7 -0.000000539 0.000000383 -0.000000380 9 7 0.000000269 -0.000000054 0.000000001 10 7 0.000001188 -0.000000401 0.000000358 11 6 -0.000000801 0.000000405 -0.000000460 12 6 -0.000000341 0.000000411 -0.000000434 13 6 -0.000000352 0.000000291 -0.000000360 14 6 -0.000000183 0.000000160 -0.000000131 15 6 -0.000000483 -0.000000059 0.000000049 16 6 -0.000000517 -0.000000044 0.000000153 17 6 -0.000000751 -0.000000117 0.000000265 18 6 -0.000000926 -0.000000151 0.000000301 19 6 -0.000000924 0.000000003 0.000000109 20 6 -0.000000708 -0.000000026 0.000000048 21 6 -0.000000106 0.000000065 -0.000000094 22 6 0.000000142 -0.000000002 0.000000042 23 6 0.000000632 -0.000000088 0.000000017 24 6 0.000000523 -0.000000132 0.000000081 25 6 0.000000652 -0.000000166 0.000000138 26 6 0.000000932 -0.000000216 0.000000138 27 6 0.000001051 -0.000000289 0.000000206 28 6 0.000000931 -0.000000293 0.000000266 29 6 0.000000686 -0.000000225 0.000000231 30 6 0.000000548 -0.000000189 0.000000162 31 6 0.000001064 -0.000000335 0.000000346 32 1 -0.000001018 0.000000466 -0.000000472 33 1 -0.000000223 0.000000348 -0.000000422 34 1 -0.000000421 -0.000000051 0.000000134 35 1 -0.000001073 -0.000000229 0.000000429 36 1 -0.000000203 0.000000054 -0.000000043 37 1 0.000000816 -0.000000102 0.000000038 38 1 0.000001025 -0.000000178 0.000000111 39 1 0.000001264 -0.000000290 0.000000216 40 1 0.000000572 -0.000000259 0.000000279 41 1 0.000000338 -0.000000161 0.000000174 42 1 -0.000000413 0.000000315 -0.000000375 43 1 -0.000000131 0.000000365 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000448 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 0.000000020 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= 1.23D-11 DEPred=-3.32D-12 R=-3.70D+00 Trust test=-3.70D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00343 0.00403 0.00514 0.00956 Eigenvalues --- 0.01241 0.01498 0.01532 0.01716 0.01786 Eigenvalues --- 0.01813 0.01856 0.01939 0.02017 0.02061 Eigenvalues --- 0.02063 0.02065 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02173 0.02200 0.02207 0.02221 Eigenvalues --- 0.02285 0.02305 0.02379 0.02482 0.02502 Eigenvalues --- 0.02539 0.03421 0.04319 0.04677 0.04887 Eigenvalues --- 0.05551 0.06191 0.06416 0.07265 0.07369 Eigenvalues --- 0.07850 0.08225 0.09436 0.12665 0.12906 Eigenvalues --- 0.15510 0.15642 0.15812 0.15965 0.15988 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16118 Eigenvalues --- 0.16308 0.16654 0.18988 0.20535 0.22037 Eigenvalues --- 0.22523 0.22926 0.23217 0.23612 0.23825 Eigenvalues --- 0.23936 0.24203 0.24359 0.24814 0.24921 Eigenvalues --- 0.25081 0.25110 0.25233 0.25847 0.26242 Eigenvalues --- 0.27083 0.28175 0.32002 0.33232 0.34083 Eigenvalues --- 0.34388 0.34597 0.34950 0.35203 0.35315 Eigenvalues --- 0.35358 0.35380 0.35452 0.35533 0.35655 Eigenvalues --- 0.35819 0.35902 0.36333 0.36535 0.39640 Eigenvalues --- 0.39978 0.40510 0.41012 0.41722 0.42361 Eigenvalues --- 0.43412 0.43684 0.44546 0.45318 0.45521 Eigenvalues --- 0.46273 0.46542 0.46617 0.47109 0.48860 Eigenvalues --- 0.49148 0.51078 0.51511 0.51963 0.52138 Eigenvalues --- 0.53623 0.54264 0.54708 0.55840 0.56645 Eigenvalues --- 0.59812 0.65688 1.26424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.59497543D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.29565140D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 -0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10621 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 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-3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07892 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D79 -3.06459 -0.00000 0.00000 -0.00008 -0.00008 -3.06467 D80 0.07645 -0.00000 0.00000 -0.00008 -0.00008 0.07636 D81 0.08936 -0.00000 0.00000 -0.00009 -0.00009 0.08928 D82 -3.05279 -0.00000 0.00000 -0.00009 -0.00009 -3.05288 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00001 0.00001 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.190387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185027 5.343645 7.723420 2 9 0 -0.334115 7.422688 1.451700 3 9 0 2.955945 10.171523 4.811723 4 8 0 2.720130 5.928160 5.038285 5 1 0 1.770449 5.750523 5.006995 6 7 0 5.167106 6.083888 1.617365 7 7 0 4.921040 8.146143 2.518985 8 7 0 4.750319 7.190805 3.460535 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100246 9.168823 15.948855 11 6 0 5.168071 7.431335 1.436418 12 6 0 4.896404 5.971347 2.903402 13 6 0 4.418110 7.541579 4.817748 14 6 0 2.919275 7.320715 5.137350 15 6 0 2.016688 8.106824 4.121853 16 6 0 1.203529 7.406183 3.225191 17 6 0 0.442689 8.112265 2.303930 18 6 0 0.410081 9.510503 2.297117 19 6 0 1.250225 10.170807 3.163113 20 6 0 2.055317 9.499665 4.037472 21 6 0 2.567858 7.838286 6.474457 22 6 0 2.204853 7.114839 7.599080 23 6 0 1.744943 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311062 11.075806 26 6 0 1.085403 6.428449 12.149881 27 6 0 0.734229 6.901973 13.404174 28 6 0 0.556932 8.277912 13.604453 29 6 0 0.736468 9.169577 12.537567 30 6 0 1.087166 8.685725 11.287559 31 6 0 0.194526 8.770007 14.897421 32 1 0 5.362259 7.900698 0.481598 33 1 0 4.796907 5.055725 3.467992 34 1 0 1.194191 6.323775 3.179585 35 1 0 -0.316591 10.017934 1.664576 36 1 0 2.580433 8.915163 6.605642 37 1 0 1.578758 4.609835 9.955992 38 1 0 1.225236 5.360685 12.018119 39 1 0 0.598219 6.214075 14.231547 40 1 0 0.599443 10.233997 12.694974 41 1 0 1.228003 9.367163 10.456098 42 1 0 4.677153 8.589144 4.958063 43 1 0 5.001287 6.923801 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457066 4.581351 0.966658 0.000000 6 N 6.835544 5.664209 5.639318 4.208876 4.810197 7 N 6.513517 5.411020 3.635988 4.013767 4.674977 8 N 5.307063 5.471805 3.732314 2.864478 3.653160 9 N 2.602385 7.635493 4.766102 4.205658 4.230724 10 N 9.354798 14.603807 11.592300 11.725909 11.615015 11 C 7.265218 5.502214 4.877993 4.607103 5.207493 12 C 5.565801 5.618910 5.004853 3.048895 3.774316 13 C 4.273231 5.824779 3.009081 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827183 18 C 7.068090 2.372241 3.638903 5.067890 4.830267 19 C 6.706097 3.604334 2.372213 4.865896 4.817617 20 C 5.556576 4.087717 1.364548 3.768189 3.882935 21 C 2.815973 5.815690 2.891244 2.394652 2.673586 22 C 1.775663 6.658183 4.204381 2.869040 2.961245 23 C 1.694261 8.395141 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093213 4.903706 4.851044 25 C 3.994580 9.756603 7.090987 6.362629 6.286635 26 C 4.688233 10.837648 8.447372 7.314193 7.207613 27 C 6.066644 12.011416 9.458128 8.653335 8.538864 28 C 6.771054 12.215350 9.308767 9.142210 9.043042 29 C 6.317602 11.273607 8.100533 8.407195 8.334780 30 C 5.007782 10.017955 6.901912 7.023116 6.966188 31 C 8.195629 13.523392 10.550402 10.566803 10.460465 32 H 8.311276 5.798126 5.449493 5.624513 6.164703 33 H 5.001348 5.999611 5.600548 2.745900 3.465649 34 H 4.752772 2.555174 4.535727 2.437164 2.000029 35 H 8.050879 2.604021 4.542864 6.109815 5.808467 36 H 3.763179 6.106160 2.222070 3.376138 3.636852 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878080 8.835817 7.160644 7.043088 39 H 6.755097 12.870683 10.485865 9.439297 9.310283 40 H 7.151641 11.626960 8.228162 9.036727 8.976515 41 H 4.957027 9.343467 5.957495 6.588314 6.562549 42 H 4.938740 6.226396 2.342625 3.304120 4.063138 43 H 3.917391 6.719472 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041540 0.000000 10 N 15.577337 14.374304 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122912 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317528 2.957900 4.649029 12.061809 16 C 4.476998 3.855665 3.561108 5.577346 12.911171 17 C 5.187080 4.483639 4.554393 6.619286 13.696535 18 C 5.901952 4.717992 5.056897 6.860352 13.665545 19 C 5.868065 4.241349 4.606466 6.137780 12.895850 20 C 5.216098 3.514284 3.595376 5.044397 12.109375 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989642 6.829191 2.306809 7.773883 24 C 8.883824 8.036630 7.014011 1.343305 6.862384 25 C 10.305276 9.342758 8.376039 2.437984 5.390761 26 C 11.301013 10.507937 9.461370 3.719366 4.831938 27 C 12.619371 11.728797 10.727924 4.859968 3.508612 28 C 13.029111 11.914295 11.030203 5.061411 2.592648 29 C 12.182070 10.905505 10.120230 4.214062 3.512404 30 C 10.813330 9.585282 8.770164 2.828961 4.834357 31 C 14.432659 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275761 4.200812 3.671065 5.784937 13.146259 35 H 6.749064 5.627290 6.073854 7.770424 14.311129 36 H 6.292050 4.771855 4.192078 2.556544 9.723478 37 H 9.196835 8.887373 7.675361 3.343945 7.714780 38 H 11.146167 10.566518 9.434394 4.079141 5.631119 39 H 13.416754 12.633440 11.584846 5.824415 3.488199 40 H 12.680708 11.251049 10.571928 4.851564 3.494553 41 H 10.218592 8.838958 8.129031 2.462085 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998211 43 H 3.981588 3.228274 2.077853 4.570558 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274195 1.548364 0.000000 15 C 4.195123 3.786509 2.563318 1.569671 0.000000 16 C 4.349475 3.974874 3.589999 2.570494 1.398616 17 C 4.852368 4.977798 4.738030 3.845556 2.404651 18 C 5.263289 5.746329 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553318 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531854 3.580003 2.571556 3.620850 23 C 8.840187 7.194200 5.649272 4.742800 5.854503 24 C 9.038710 7.618482 5.694213 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164719 7.039641 26 C 11.508790 10.011495 8.130569 7.303069 8.254300 27 C 12.773659 11.333842 9.365190 8.560966 9.447637 28 C 13.039953 11.775557 9.625854 8.842439 9.595826 29 C 12.078745 10.970454 8.706346 7.933861 8.578616 30 C 10.736492 9.600637 7.366322 6.560865 7.248895 31 C 14.412730 13.183195 10.997613 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853909 3.382667 4.179277 34 H 4.478509 3.729191 3.815793 2.793323 2.177989 35 H 6.068284 6.714527 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908668 2.193846 2.672158 37 H 9.665773 7.911985 6.561904 5.689039 6.816003 38 H 11.480677 9.845224 8.172887 7.352310 8.397541 39 H 13.641137 12.118589 10.245655 9.450735 10.382701 40 H 12.469257 11.511253 9.158712 8.425349 8.946053 41 H 10.031260 9.057149 6.730566 5.944529 6.506392 42 H 3.739453 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442496 7.632136 8.228899 7.774985 6.664255 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851427 8.846640 9.090262 8.413623 7.413068 26 C 8.978864 10.009548 10.345630 9.736242 8.728360 27 C 10.202262 11.169835 11.413860 10.762474 9.809606 28 C 10.435855 11.302314 11.375267 10.634157 9.760377 29 C 9.489364 10.292304 10.251320 9.441758 8.608132 30 C 8.164101 9.024954 9.053549 8.260671 7.359591 31 C 11.794873 12.613097 12.623884 11.864684 11.042347 32 H 5.006684 5.250507 5.514676 5.408580 5.112416 33 H 4.300694 5.445796 6.360836 6.231850 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870248 4.860889 3.898346 2.685682 37 H 7.298221 8.491862 9.167372 8.784961 7.691971 38 H 9.027741 10.126650 10.601101 10.077154 9.028340 39 H 11.087263 12.078716 12.382748 11.772471 10.809136 40 H 9.901426 10.606607 10.424717 9.554260 8.809719 41 H 7.492132 8.285488 8.201128 7.337163 6.473080 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456111 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825940 9.878574 10.032362 11.374396 33 H 4.663704 5.293825 6.643468 7.240343 8.685825 34 H 3.877742 4.602082 6.253337 6.588729 7.958014 35 H 6.017131 7.071349 9.156688 8.892018 9.919582 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218789 4.854339 2.718670 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950462 6.186649 5.913621 4.627111 3.406978 41 H 4.470586 3.766928 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124159 5.929365 7.120867 43 H 2.774187 3.498324 5.239634 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514305 13.762597 13.980085 12.975145 11.647381 33 H 9.541217 10.892277 11.450228 10.754912 9.385345 34 H 8.971566 10.251249 10.625565 9.791830 8.445680 35 H 11.171016 12.191455 12.097578 10.956759 9.815657 36 H 6.257591 7.326762 7.313276 6.217127 4.919638 37 H 2.892041 4.225764 5.273536 5.307092 4.315971 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324152 9.472591 9.582961 8.562405 7.277352 43 H 7.728068 8.977317 9.336688 8.525117 7.200917 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012121 5.209473 3.830234 0.000000 35 H 13.301381 6.175067 7.350080 4.269019 0.000000 36 H 8.629439 6.802324 5.445444 4.513848 5.832922 37 H 6.606121 10.719552 7.255994 7.000370 10.079060 38 H 4.579980 12.516307 9.271165 8.890905 11.457009 39 H 2.671917 14.649297 11.611412 11.068563 13.161876 40 H 2.675443 13.315227 11.382899 10.304669 11.070478 41 H 4.598915 10.896478 8.953167 7.887394 8.949867 42 H 10.904929 4.580619 3.836627 4.519503 6.150282 43 H 10.710535 5.131028 2.772044 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615571 2.222863 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537860 6.331846 4.959730 4.303584 0.000000 41 H 4.106018 4.796384 4.300207 4.959094 2.481745 42 H 2.686454 7.100299 8.496062 10.405584 8.899047 43 H 3.321996 6.072245 7.688427 9.799439 9.056353 41 42 43 41 H 0.000000 42 H 6.536844 0.000000 43 H 6.686772 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437344769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000073 -0.000043 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2710 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2188 1849. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 -0.000000047 -0.000000056 2 9 -0.000000783 -0.000000192 0.000000398 3 9 -0.000000610 0.000000116 -0.000000088 4 8 -0.000000184 0.000000006 -0.000000097 5 1 0.000000042 0.000000012 0.000000048 6 7 -0.000000600 0.000000388 -0.000000396 7 7 -0.000000785 0.000000401 -0.000000468 8 7 -0.000000450 0.000000317 -0.000000350 9 7 0.000000279 -0.000000109 0.000000022 10 7 0.000001170 -0.000000388 0.000000401 11 6 -0.000000787 0.000000517 -0.000000471 12 6 -0.000000469 0.000000330 -0.000000503 13 6 -0.000000289 0.000000259 -0.000000322 14 6 -0.000000163 0.000000149 -0.000000089 15 6 -0.000000472 0.000000126 0.000000073 16 6 -0.000000602 -0.000000051 0.000000082 17 6 -0.000000815 -0.000000254 0.000000211 18 6 -0.000000919 -0.000000139 0.000000274 19 6 -0.000000755 -0.000000018 0.000000274 20 6 -0.000000752 0.000000027 -0.000000001 21 6 -0.000000116 -0.000000010 -0.000000074 22 6 0.000000147 0.000000098 -0.000000021 23 6 0.000000605 -0.000000043 0.000000065 24 6 0.000000480 -0.000000107 0.000000073 25 6 0.000000682 -0.000000178 0.000000148 26 6 0.000000942 -0.000000206 0.000000112 27 6 0.000001093 -0.000000268 0.000000244 28 6 0.000000932 -0.000000286 0.000000249 29 6 0.000000637 -0.000000233 0.000000207 30 6 0.000000532 -0.000000202 0.000000191 31 6 0.000001085 -0.000000358 0.000000284 32 1 -0.000001010 0.000000475 -0.000000482 33 1 -0.000000228 0.000000394 -0.000000436 34 1 -0.000000414 -0.000000046 0.000000140 35 1 -0.000001109 -0.000000217 0.000000401 36 1 -0.000000182 0.000000058 -0.000000066 37 1 0.000000818 -0.000000114 0.000000043 38 1 0.000001051 -0.000000168 0.000000121 39 1 0.000001283 -0.000000281 0.000000217 40 1 0.000000555 -0.000000286 0.000000274 41 1 0.000000307 -0.000000169 0.000000167 42 1 -0.000000408 0.000000323 -0.000000368 43 1 -0.000000151 0.000000376 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000032 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= -7.73D-12 DEPred=-1.19D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00343 0.00401 0.00516 0.00947 Eigenvalues --- 0.01238 0.01501 0.01533 0.01715 0.01786 Eigenvalues --- 0.01813 0.01867 0.01924 0.02016 0.02061 Eigenvalues --- 0.02063 0.02078 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02200 0.02207 0.02241 Eigenvalues --- 0.02284 0.02305 0.02382 0.02481 0.02501 Eigenvalues --- 0.02539 0.03412 0.04339 0.04677 0.04891 Eigenvalues --- 0.05548 0.06191 0.06408 0.07257 0.07358 Eigenvalues --- 0.07852 0.08221 0.09431 0.12635 0.12913 Eigenvalues --- 0.15508 0.15636 0.15797 0.15963 0.15989 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16118 Eigenvalues --- 0.16296 0.16690 0.18980 0.20497 0.22036 Eigenvalues --- 0.22534 0.22917 0.23210 0.23612 0.23817 Eigenvalues --- 0.23933 0.24206 0.24363 0.24800 0.24920 Eigenvalues --- 0.25080 0.25115 0.25242 0.25847 0.26226 Eigenvalues --- 0.27067 0.28177 0.32028 0.33237 0.34061 Eigenvalues --- 0.34383 0.34602 0.34949 0.35202 0.35315 Eigenvalues --- 0.35357 0.35379 0.35453 0.35534 0.35650 Eigenvalues --- 0.35816 0.35903 0.36301 0.36536 0.39619 Eigenvalues --- 0.40018 0.40489 0.40994 0.41725 0.42361 Eigenvalues --- 0.43410 0.43695 0.44523 0.45307 0.45513 Eigenvalues --- 0.46269 0.46537 0.46614 0.47108 0.48861 Eigenvalues --- 0.49130 0.51132 0.51484 0.51977 0.52137 Eigenvalues --- 0.53637 0.54270 0.54614 0.55695 0.56630 Eigenvalues --- 0.59799 0.65643 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.96613288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41530 0.58470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 -0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 0.00000 2.53090 R14 2.53848 0.00000 -0.00000 0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 -0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 -0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 -0.00000 0.00000 2.05767 R30 2.57939 -0.00000 -0.00000 0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 -0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 0.00000 2.04341 R35 2.78144 -0.00000 -0.00000 0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 -0.00000 0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 0.00000 2.05019 R40 2.64882 -0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 -0.00000 0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 A1 1.55383 -0.00000 -0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 -0.00000 0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 -0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 -0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 -0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 -0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 -0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 -0.00000 0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 -0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 -0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 0.00000 2.15277 A39 2.12651 -0.00000 -0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 -0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 -0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 -0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 0.00000 1.96476 A47 2.19021 -0.00000 -0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 -0.00000 0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 0.00000 2.10026 A51 2.23667 0.00000 -0.00000 0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 -0.00000 0.00000 -0.00000 2.19008 A55 2.12444 0.00000 -0.00000 0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 -0.00000 0.00000 -0.00000 2.10682 A59 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 0.00000 2.07013 A61 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A65 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 -0.00000 0.00000 -0.00000 2.09625 A67 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 -0.00000 0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 -0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 -0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 -0.00000 0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 -0.00000 0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 -0.00000 -0.00000 -0.00000 -2.89544 D6 -0.80122 0.00000 -0.00000 0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 -0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 0.00000 0.00000 -0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 -0.00000 0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 -0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 -0.00000 0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 -0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 -0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 -0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 -0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 -0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 -0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 -0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 -0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 -0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 -0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 -0.00000 -0.00000 -0.00000 0.77764 D26 0.01057 0.00000 0.00000 -0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 -0.00000 -0.00000 0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 -0.00000 0.00000 3.14069 D30 1.13676 0.00000 -0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 -0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 -0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 -0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 -0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 -0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 -0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00001 -0.00000 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06467 0.00000 0.00005 0.00000 0.00005 -3.06462 D80 0.07636 0.00000 0.00005 0.00000 0.00005 0.07641 D81 0.08928 0.00000 0.00005 0.00000 0.00005 0.08933 D82 -3.05288 0.00000 0.00005 0.00000 0.00005 -3.05283 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D86 -3.13118 0.00000 0.00001 0.00000 0.00001 -3.13117 D87 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 -0.00000 0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D93 3.13343 0.00000 -0.00000 0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.571114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185015 5.343645 7.723417 2 9 0 -0.334115 7.422715 1.451698 3 9 0 2.955965 10.171521 4.811725 4 8 0 2.720118 5.928160 5.038282 5 1 0 1.770436 5.750529 5.006993 6 7 0 5.167101 6.083874 1.617367 7 7 0 4.921044 8.146130 2.518986 8 7 0 4.750317 7.190792 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948856 11 6 0 5.168073 7.431321 1.436420 12 6 0 4.896397 5.971333 2.903403 13 6 0 4.418109 7.541567 4.817749 14 6 0 2.919273 7.320714 5.137349 15 6 0 2.016692 8.106830 4.121853 16 6 0 1.203528 7.406196 3.225190 17 6 0 0.442694 8.112285 2.303929 18 6 0 0.410096 9.510523 2.297118 19 6 0 1.250245 10.170820 3.163115 20 6 0 2.055331 9.499671 4.037473 21 6 0 2.567857 7.838285 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744934 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085457 6.428453 12.149893 27 6 0 0.734283 6.901977 13.404186 28 6 0 0.556931 8.277910 13.604453 29 6 0 0.736412 9.169571 12.537554 30 6 0 1.087112 8.685720 11.287546 31 6 0 0.194524 8.770004 14.897421 32 1 0 5.362265 7.900683 0.481600 33 1 0 4.796894 5.055712 3.467993 34 1 0 1.194181 6.323789 3.179583 35 1 0 -0.316572 10.017960 1.664577 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578742 4.609837 9.955989 38 1 0 1.225338 5.360694 12.018141 39 1 0 0.598317 6.214082 14.231570 40 1 0 0.599345 10.233987 12.694952 41 1 0 1.227907 9.367155 10.456075 42 1 0 4.677160 8.589131 4.958066 43 1 0 5.001281 6.923784 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664214 5.639319 4.208876 4.810199 7 N 6.513515 5.411020 3.635987 4.013766 4.674977 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635493 4.766102 4.205658 4.230723 10 N 9.354797 14.603806 11.592305 11.725909 11.615013 11 C 7.265216 5.502217 4.877992 4.607102 5.207494 12 C 5.565799 5.618916 5.004853 3.048895 3.774318 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497486 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961244 23 C 1.694261 8.395145 6.632346 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994579 9.756605 7.090989 6.362629 6.286634 26 C 4.688232 10.837671 8.447370 7.314193 7.207621 27 C 6.066643 12.011437 9.458128 8.653335 8.538870 28 C 6.771053 12.215350 9.308770 9.142209 9.043040 29 C 6.317601 11.273586 8.100540 8.407194 8.334771 30 C 5.007781 10.017933 6.901918 7.023115 6.966178 31 C 8.195628 13.523391 10.550406 10.566802 10.460463 32 H 8.311274 5.798128 5.449493 5.624512 6.164704 33 H 5.001346 5.999617 5.600549 2.745901 3.465652 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159381 7.700164 5.217716 5.082371 38 H 4.400673 10.878122 8.835811 7.160643 7.043103 39 H 6.755097 12.870717 10.485863 9.439297 9.310294 40 H 7.151640 11.626924 8.228173 9.036726 8.976501 41 H 4.957026 9.343424 5.957506 6.588312 6.562531 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374306 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397679 2.486223 3.781247 11.376365 15 C 4.504429 3.317527 2.957901 4.649029 12.061810 16 C 4.477002 3.855665 3.561110 5.577345 12.911171 17 C 5.187085 4.483639 4.554395 6.619287 13.696535 18 C 5.901956 4.717992 5.056898 6.860353 13.665546 19 C 5.868068 4.241348 4.606466 6.137781 12.895853 20 C 5.216100 3.514284 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829189 2.306809 7.773881 24 C 8.883822 8.036628 7.014009 1.343305 6.862383 25 C 10.305274 9.342757 8.376038 2.437985 5.390761 26 C 11.301003 10.507926 9.461357 3.719364 4.831937 27 C 12.619362 11.728788 10.727913 4.859967 3.508612 28 C 13.029110 11.914295 11.030203 5.061412 2.592648 29 C 12.182078 10.905516 10.120240 4.214064 3.512404 30 C 10.813339 9.585293 8.770175 2.828964 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023965 34 H 4.275766 4.200812 3.671067 5.784936 13.146257 35 H 6.749069 5.627289 6.073855 7.770425 14.311130 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196833 8.887371 7.675359 3.343944 7.714776 38 H 11.146147 10.566496 9.434370 4.079137 5.631119 39 H 13.416739 12.633424 11.584829 5.824414 3.488199 40 H 12.680723 11.251067 10.571946 4.851567 3.494553 41 H 10.218608 8.838979 8.129053 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195124 3.786511 2.563318 1.569671 0.000000 16 C 4.349477 3.974879 3.590000 2.570494 1.398616 17 C 4.852371 4.977802 4.738031 3.845556 2.404651 18 C 5.263291 5.746333 5.127820 4.377002 2.807340 19 C 5.082884 5.567545 4.436907 3.847904 2.401389 20 C 4.553319 4.669790 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845380 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194197 5.649269 4.742800 5.854505 24 C 9.038708 7.618480 5.694211 4.797865 5.767735 25 C 10.400501 9.042898 7.011556 6.164719 7.039642 26 C 11.508779 10.011483 8.130555 7.303066 8.254307 27 C 12.773650 11.333831 9.365177 8.560965 9.447643 28 C 13.039953 11.775557 9.625854 8.842439 9.595826 29 C 12.078755 10.970463 8.706358 7.933863 8.578611 30 C 10.736501 9.600646 7.366336 6.560867 7.248890 31 C 14.412731 13.183195 10.997613 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853909 3.382669 4.179280 34 H 4.478512 3.729196 3.815794 2.793323 2.177989 35 H 6.068285 6.714531 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911983 6.561902 5.689039 6.816004 38 H 11.480657 9.845202 8.172860 7.352305 8.397552 39 H 13.641122 12.118572 10.245636 9.450732 10.382711 40 H 12.469273 11.511269 9.158734 8.425354 8.946044 41 H 10.031278 9.057167 6.730593 5.944534 6.506380 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288917 23 C 6.442499 7.632140 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998591 7.380338 6.304190 25 C 7.851428 8.846642 9.090265 8.413625 7.413070 26 C 8.978877 10.009567 10.345649 9.736254 8.728367 27 C 10.202274 11.169851 11.413877 10.762486 9.809612 28 C 10.435855 11.302315 11.375268 10.634159 9.760380 29 C 9.489352 10.292289 10.251306 9.441750 8.608129 30 C 8.164087 9.024937 9.053533 8.260661 7.359587 31 C 11.794873 12.613097 12.623885 11.864686 11.042349 32 H 5.006685 5.250508 5.514677 5.408581 5.112417 33 H 4.300699 5.445801 6.360840 6.231854 5.252547 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298224 8.491865 9.167375 8.784964 7.691973 38 H 9.027765 10.126682 10.601132 10.077173 9.028348 39 H 11.087282 12.078742 12.382775 11.772489 10.809144 40 H 9.901405 10.606579 10.424691 9.554245 8.809714 41 H 7.492106 8.285454 8.201095 7.337142 6.473071 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878572 10.032360 11.374395 33 H 4.663705 5.293825 6.643465 7.240341 8.685823 34 H 3.877741 4.602081 6.253339 6.588730 7.958014 35 H 6.017130 7.071349 9.156692 8.892021 9.919585 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218783 4.854336 2.718672 2.747685 2.166440 39 H 8.166391 6.883477 5.063478 4.656517 3.406753 40 H 6.950467 6.186651 5.913619 4.627111 3.406978 41 H 4.470593 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498322 5.239629 5.405987 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514296 13.762589 13.980086 12.975154 11.647390 33 H 9.541204 10.892266 11.450226 10.754920 9.385354 34 H 8.971580 10.251260 10.625564 9.791816 8.445665 35 H 11.171038 12.191476 12.097579 10.956741 9.815637 36 H 6.257588 7.326760 7.313278 6.217133 4.919644 37 H 2.892042 4.225764 5.273533 5.307087 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324135 9.472577 9.582962 8.562421 7.277369 43 H 7.728046 8.977299 9.336687 8.525134 7.200935 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012119 5.209475 3.830241 0.000000 35 H 13.301383 6.175069 7.350085 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719550 7.255991 7.000372 10.079064 38 H 4.579980 12.516289 9.271142 8.890930 11.457046 39 H 2.671917 14.649283 11.611394 11.068583 13.161909 40 H 2.675443 13.315242 11.382914 10.304646 11.070445 41 H 4.598915 10.896495 8.953184 7.887367 8.949827 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710534 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615564 2.222870 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303584 0.000000 41 H 4.106029 4.796378 4.300207 4.959094 2.481745 42 H 2.686456 7.100297 8.496031 10.405561 8.899075 43 H 3.321997 6.072241 7.688386 9.799410 9.056382 41 42 43 41 H 0.000000 42 H 6.536878 0.000000 43 H 6.686808 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436519997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000043 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1979 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2511 1715. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000393 -0.000000005 -0.000000043 2 9 -0.000000810 -0.000000218 0.000000372 3 9 -0.000000650 0.000000105 -0.000000098 4 8 -0.000000096 0.000000086 -0.000000111 5 1 -0.000000064 -0.000000017 0.000000036 6 7 -0.000000610 0.000000428 -0.000000465 7 7 -0.000000742 0.000000399 -0.000000413 8 7 -0.000000461 0.000000345 -0.000000407 9 7 0.000000269 -0.000000055 0.000000021 10 7 0.000001183 -0.000000393 0.000000377 11 6 -0.000000812 0.000000440 -0.000000455 12 6 -0.000000443 0.000000373 -0.000000444 13 6 -0.000000310 0.000000298 -0.000000335 14 6 -0.000000230 0.000000115 -0.000000105 15 6 -0.000000488 0.000000052 0.000000028 16 6 -0.000000531 -0.000000063 0.000000150 17 6 -0.000000767 -0.000000155 0.000000260 18 6 -0.000000928 -0.000000126 0.000000298 19 6 -0.000000851 -0.000000067 0.000000201 20 6 -0.000000640 0.000000040 0.000000040 21 6 -0.000000100 0.000000056 -0.000000059 22 6 0.000000160 0.000000004 -0.000000019 23 6 0.000000618 -0.000000089 0.000000028 24 6 0.000000519 -0.000000106 0.000000087 25 6 0.000000663 -0.000000159 0.000000130 26 6 0.000000925 -0.000000207 0.000000163 27 6 0.000001052 -0.000000211 0.000000222 28 6 0.000000928 -0.000000275 0.000000273 29 6 0.000000664 -0.000000278 0.000000282 30 6 0.000000533 -0.000000178 0.000000195 31 6 0.000001095 -0.000000381 0.000000231 32 1 -0.000001011 0.000000471 -0.000000481 33 1 -0.000000224 0.000000366 -0.000000438 34 1 -0.000000417 -0.000000063 0.000000129 35 1 -0.000001088 -0.000000216 0.000000406 36 1 -0.000000201 0.000000046 -0.000000044 37 1 0.000000812 -0.000000121 0.000000052 38 1 0.000001037 -0.000000191 0.000000106 39 1 0.000001273 -0.000000289 0.000000205 40 1 0.000000571 -0.000000280 0.000000269 41 1 0.000000332 -0.000000162 0.000000164 42 1 -0.000000420 0.000000321 -0.000000371 43 1 -0.000000130 0.000000360 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000448 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 0.000000010 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= -2.27D-12 DEPred=-1.57D-11 R= 1.45D-01 Trust test= 1.45D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00334 0.00403 0.00516 0.00949 Eigenvalues --- 0.01243 0.01500 0.01532 0.01716 0.01786 Eigenvalues --- 0.01813 0.01857 0.01948 0.02017 0.02061 Eigenvalues --- 0.02063 0.02065 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02174 0.02200 0.02207 0.02223 Eigenvalues --- 0.02285 0.02306 0.02382 0.02482 0.02502 Eigenvalues --- 0.02545 0.03409 0.04352 0.04677 0.04893 Eigenvalues --- 0.05546 0.06192 0.06417 0.07258 0.07377 Eigenvalues --- 0.07858 0.08225 0.09442 0.12641 0.12909 Eigenvalues --- 0.15519 0.15637 0.15817 0.15966 0.15988 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16123 Eigenvalues --- 0.16284 0.16658 0.18979 0.20540 0.22038 Eigenvalues --- 0.22527 0.22929 0.23226 0.23611 0.23812 Eigenvalues --- 0.23934 0.24209 0.24365 0.24813 0.24918 Eigenvalues --- 0.25082 0.25118 0.25247 0.25847 0.26179 Eigenvalues --- 0.27102 0.28184 0.32037 0.33255 0.34092 Eigenvalues --- 0.34396 0.34603 0.34949 0.35204 0.35314 Eigenvalues --- 0.35358 0.35381 0.35453 0.35534 0.35655 Eigenvalues --- 0.35817 0.35903 0.36324 0.36548 0.39626 Eigenvalues --- 0.40029 0.40528 0.41013 0.41734 0.42361 Eigenvalues --- 0.43389 0.43689 0.44555 0.45313 0.45499 Eigenvalues --- 0.46260 0.46539 0.46617 0.47078 0.48870 Eigenvalues --- 0.49145 0.51142 0.51511 0.51981 0.52137 Eigenvalues --- 0.53653 0.54277 0.54556 0.55621 0.56618 Eigenvalues --- 0.59820 0.65715 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.03404336D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83792 0.16208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 0.00000 -0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 0.00000 2.53902 R4 2.57862 -0.00000 -0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 -0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 -0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 0.00000 2.72241 R13 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 -0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 -0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 -0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 -0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 -0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 -0.00000 0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 -0.00000 0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 0.00000 1.55383 A2 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 -0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 0.00000 2.01222 A10 2.15047 0.00000 -0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 -0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96378 -0.00000 -0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 -0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 -0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 -0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 -0.00000 0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 0.00000 2.13234 A32 2.06646 -0.00000 -0.00000 0.00000 -0.00000 2.06646 A33 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 -0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 -0.00000 0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 0.00000 2.07633 A38 2.15277 0.00000 -0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 -0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 -0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 A45 2.00771 0.00000 -0.00000 0.00000 -0.00000 2.00771 A46 1.96476 0.00000 -0.00000 0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 0.00000 2.19021 A48 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 0.00000 1.94621 A50 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 -0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 -0.00000 0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 -0.00000 0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 -0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A60 2.07013 0.00000 -0.00000 0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 -0.00000 0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 -0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 0.00000 2.10673 A71 2.07597 -0.00000 -0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13072 D5 -2.89544 -0.00000 0.00000 -0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 -0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 -0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 -0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 -0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 -0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 -0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 -0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 -0.00000 0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 -0.00000 -0.00000 -0.00000 0.01058 D27 -3.08208 -0.00000 -0.00000 0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 -0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 -0.00000 0.00000 0.00000 -3.13352 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0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 -0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 -0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 -0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 -0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 -0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 -0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D78 0.00648 -0.00000 -0.00000 -0.00000 -0.00000 0.00648 D79 -3.06462 -0.00000 -0.00001 -0.00000 -0.00001 -3.06463 D80 0.07641 -0.00000 -0.00001 0.00000 -0.00001 0.07640 D81 0.08933 -0.00000 -0.00001 -0.00000 -0.00001 0.08932 D82 -3.05283 -0.00000 -0.00001 0.00000 -0.00001 -3.05283 D83 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 -0.00000 0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.519654D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185017 5.343645 7.723418 2 9 0 -0.334116 7.422710 1.451699 3 9 0 2.955962 10.171521 4.811725 4 8 0 2.720120 5.928160 5.038283 5 1 0 1.770438 5.750528 5.006994 6 7 0 5.167101 6.083877 1.617365 7 7 0 4.921043 8.146133 2.518986 8 7 0 4.750317 7.190794 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168820 15.948855 11 6 0 5.168073 7.431325 1.436420 12 6 0 4.896397 5.971336 2.903402 13 6 0 4.418109 7.541569 4.817749 14 6 0 2.919274 7.320713 5.137350 15 6 0 2.016691 8.106829 4.121853 16 6 0 1.203528 7.406194 3.225191 17 6 0 0.442693 8.112282 2.303930 18 6 0 0.410094 9.510520 2.297118 19 6 0 1.250243 10.170818 3.163114 20 6 0 2.055329 9.499669 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204849 7.114839 7.599079 23 6 0 1.744936 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085448 6.428453 12.149891 27 6 0 0.734274 6.901976 13.404184 28 6 0 0.556931 8.277911 13.604453 29 6 0 0.736421 9.169572 12.537556 30 6 0 1.087120 8.685721 11.287548 31 6 0 0.194524 8.770004 14.897421 32 1 0 5.362264 7.900687 0.481600 33 1 0 4.796895 5.055714 3.467991 34 1 0 1.194182 6.323786 3.179584 35 1 0 -0.316574 10.017956 1.664577 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578745 4.609837 9.955990 38 1 0 1.225321 5.360693 12.018138 39 1 0 0.598301 6.214081 14.231567 40 1 0 0.599360 10.233988 12.694955 41 1 0 1.227922 9.367156 10.456079 42 1 0 4.677159 8.589132 4.958066 43 1 0 5.001282 6.923786 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208877 4.810200 7 N 6.513515 5.411020 3.635985 4.013767 4.674978 8 N 5.307060 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635492 4.766103 4.205658 4.230723 10 N 9.354797 14.603805 11.592304 11.725909 11.615013 11 C 7.265217 5.502217 4.877991 4.607103 5.207495 12 C 5.565800 5.618914 5.004852 3.048895 3.774318 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497486 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395145 6.632346 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994580 9.756604 7.090989 6.362629 6.286634 26 C 4.688233 10.837667 8.447371 7.314193 7.207619 27 C 6.066643 12.011433 9.458128 8.653335 8.538869 28 C 6.771053 12.215349 9.308769 9.142209 9.043040 29 C 6.317601 11.273588 8.100539 8.407194 8.334772 30 C 5.007782 10.017936 6.901918 7.023115 6.966179 31 C 8.195628 13.523390 10.550405 10.566802 10.460463 32 H 8.311275 5.798129 5.449491 5.624513 6.164705 33 H 5.001347 5.999615 5.600548 2.745901 3.465651 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427019 9.159381 7.700164 5.217716 5.082370 38 H 4.400673 10.878115 8.835812 7.160644 7.043101 39 H 6.755097 12.870711 10.485863 9.439297 9.310292 40 H 7.151640 11.626929 8.228171 9.036726 8.976502 41 H 4.957026 9.343430 5.957504 6.588313 6.562534 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577337 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397679 2.486223 3.781247 11.376364 15 C 4.504428 3.317527 2.957900 4.649029 12.061809 16 C 4.477001 3.855665 3.561110 5.577345 12.911170 17 C 5.187083 4.483639 4.554394 6.619286 13.696534 18 C 5.901954 4.717991 5.056897 6.860353 13.665546 19 C 5.868066 4.241347 4.606465 6.137781 12.895852 20 C 5.216098 3.514283 3.595375 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479318 7.989640 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301005 10.507927 9.461360 3.719365 4.831937 27 C 12.619364 11.728789 10.727915 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182077 10.905514 10.120238 4.214064 3.512404 30 C 10.813338 9.585291 8.770174 2.828963 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974757 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275766 4.200813 3.671067 5.784936 13.146256 35 H 6.749067 5.627289 6.073854 7.770424 14.311130 36 H 6.292051 4.771854 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675360 3.343944 7.714777 38 H 11.146151 10.566500 9.434375 4.079138 5.631119 39 H 13.416742 12.633426 11.584832 5.824414 3.488199 40 H 12.680721 11.251064 10.571943 4.851567 3.494553 41 H 10.218606 8.838975 8.129049 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195124 3.786510 2.563318 1.569671 0.000000 16 C 4.349477 3.974877 3.590000 2.570494 1.398616 17 C 4.852370 4.977801 4.738031 3.845556 2.404651 18 C 5.263290 5.746331 5.127820 4.377002 2.807340 19 C 5.082882 5.567543 4.436907 3.847903 2.401389 20 C 4.553318 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845380 5.531855 3.580002 2.571556 3.620850 23 C 8.840186 7.194199 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042899 7.011556 6.164719 7.039642 26 C 11.508781 10.011486 8.130557 7.303067 8.254306 27 C 12.773652 11.333834 9.365179 8.560965 9.447642 28 C 13.039953 11.775557 9.625854 8.842439 9.595826 29 C 12.078753 10.970462 8.706356 7.933863 8.578612 30 C 10.736500 9.600645 7.366334 6.560867 7.248890 31 C 14.412730 13.183195 10.997613 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478512 3.729195 3.815794 2.793323 2.177989 35 H 6.068284 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665772 7.911984 6.561902 5.689039 6.816004 38 H 11.480661 9.845207 8.172864 7.352306 8.397550 39 H 13.641125 12.118576 10.245639 9.450732 10.382709 40 H 12.469270 11.511266 9.158730 8.425353 8.946045 41 H 10.031275 9.057165 6.730589 5.944533 6.506381 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470655 4.288917 23 C 6.442498 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998590 7.380338 6.304190 25 C 7.851427 8.846641 9.090264 8.413625 7.413070 26 C 8.978875 10.009564 10.345646 9.736252 8.728366 27 C 10.202271 11.169848 11.413874 10.762484 9.809612 28 C 10.435855 11.302314 11.375268 10.634159 9.760379 29 C 9.489354 10.292291 10.251308 9.441751 8.608130 30 C 8.164089 9.024939 9.053535 8.260663 7.359588 31 C 11.794872 12.613096 12.623885 11.864686 11.042349 32 H 5.006685 5.250508 5.514676 5.408579 5.112416 33 H 4.300697 5.445799 6.360838 6.231852 5.252545 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298223 8.491864 9.167375 8.784963 7.691973 38 H 9.027761 10.126677 10.601127 10.077170 9.028347 39 H 11.087278 12.078738 12.382770 11.772486 10.809143 40 H 9.901408 10.606583 10.424694 9.554247 8.809715 41 H 7.492110 8.285459 8.201100 7.337145 6.473072 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032360 11.374395 33 H 4.663705 5.293825 6.643467 7.240342 8.685825 34 H 3.877741 4.602081 6.253338 6.588729 7.958013 35 H 6.017130 7.071349 9.156691 8.892020 9.919585 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854336 2.718672 2.747685 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950467 6.186651 5.913619 4.627111 3.406977 41 H 4.470592 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906508 6.124156 5.929362 7.120865 43 H 2.774187 3.498323 5.239630 5.405988 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514297 13.762590 13.980086 12.975152 11.647388 33 H 9.541207 10.892269 11.450228 10.754919 9.385353 34 H 8.971577 10.251257 10.625563 9.791817 8.445667 35 H 11.171035 12.191472 12.097579 10.956743 9.815640 36 H 6.257588 7.326760 7.313277 6.217132 4.919643 37 H 2.892042 4.225764 5.273533 5.307088 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324138 9.472579 9.582961 8.562418 7.277366 43 H 7.728050 8.977302 9.336687 8.525132 7.200933 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012119 5.209476 3.830239 0.000000 35 H 13.301382 6.175068 7.350083 4.269019 0.000000 36 H 8.629441 6.802323 5.445445 4.513846 5.832920 37 H 6.606118 10.719551 7.255993 7.000371 10.079063 38 H 4.579980 12.516292 9.271147 8.890926 11.457040 39 H 2.671917 14.649286 11.611398 11.068579 13.161903 40 H 2.675443 13.315239 11.382912 10.304649 11.070450 41 H 4.598915 10.896492 8.953182 7.887371 8.949833 42 H 10.904930 4.580619 3.836626 4.519504 6.150283 43 H 10.710535 5.131029 2.772043 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615565 2.222869 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537867 6.331841 4.959730 4.303583 0.000000 41 H 4.106027 4.796379 4.300207 4.959094 2.481745 42 H 2.686455 7.100296 8.496035 10.405564 8.899070 43 H 3.321997 6.072241 7.688393 9.799415 9.056378 41 42 43 41 H 0.000000 42 H 6.536872 0.000000 43 H 6.686803 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436983417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2628 2495. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2495 1740. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000383 -0.000000020 -0.000000027 2 9 -0.000000796 -0.000000206 0.000000390 3 9 -0.000000576 0.000000159 -0.000000050 4 8 -0.000000083 0.000000097 -0.000000113 5 1 -0.000000077 -0.000000023 0.000000034 6 7 -0.000000642 0.000000432 -0.000000496 7 7 -0.000000706 0.000000377 -0.000000404 8 7 -0.000000503 0.000000360 -0.000000396 9 7 0.000000264 -0.000000063 0.000000047 10 7 0.000001186 -0.000000400 0.000000362 11 6 -0.000000811 0.000000432 -0.000000456 12 6 -0.000000384 0.000000390 -0.000000439 13 6 -0.000000331 0.000000290 -0.000000347 14 6 -0.000000221 0.000000136 -0.000000127 15 6 -0.000000485 -0.000000040 0.000000034 16 6 -0.000000544 -0.000000039 0.000000127 17 6 -0.000000747 -0.000000108 0.000000280 18 6 -0.000000925 -0.000000177 0.000000297 19 6 -0.000000917 -0.000000026 0.000000120 20 6 -0.000000699 -0.000000008 0.000000045 21 6 -0.000000094 0.000000043 -0.000000077 22 6 0.000000152 -0.000000001 0.000000015 23 6 0.000000621 -0.000000086 0.000000029 24 6 0.000000519 -0.000000103 0.000000064 25 6 0.000000662 -0.000000173 0.000000137 26 6 0.000000937 -0.000000207 0.000000139 27 6 0.000001071 -0.000000282 0.000000201 28 6 0.000000935 -0.000000295 0.000000254 29 6 0.000000667 -0.000000234 0.000000225 30 6 0.000000536 -0.000000194 0.000000163 31 6 0.000001061 -0.000000333 0.000000353 32 1 -0.000001013 0.000000468 -0.000000481 33 1 -0.000000224 0.000000357 -0.000000431 34 1 -0.000000416 -0.000000054 0.000000134 35 1 -0.000001071 -0.000000223 0.000000424 36 1 -0.000000202 0.000000064 -0.000000044 37 1 0.000000815 -0.000000108 0.000000042 38 1 0.000001041 -0.000000179 0.000000112 39 1 0.000001276 -0.000000291 0.000000222 40 1 0.000000560 -0.000000260 0.000000277 41 1 0.000000324 -0.000000162 0.000000166 42 1 -0.000000413 0.000000329 -0.000000370 43 1 -0.000000131 0.000000357 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000010 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 Trust test= 0.00D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00345 0.00406 0.00512 0.00940 Eigenvalues --- 0.01239 0.01500 0.01533 0.01716 0.01786 Eigenvalues --- 0.01813 0.01863 0.01932 0.02016 0.02061 Eigenvalues --- 0.02063 0.02074 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02176 0.02200 0.02207 0.02230 Eigenvalues --- 0.02285 0.02306 0.02383 0.02481 0.02501 Eigenvalues --- 0.02544 0.03414 0.04359 0.04677 0.04897 Eigenvalues --- 0.05544 0.06199 0.06407 0.07258 0.07387 Eigenvalues --- 0.07863 0.08220 0.09435 0.12628 0.12923 Eigenvalues --- 0.15518 0.15638 0.15800 0.15965 0.15989 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16122 Eigenvalues --- 0.16272 0.16691 0.18981 0.20526 0.22037 Eigenvalues --- 0.22530 0.22921 0.23220 0.23607 0.23804 Eigenvalues --- 0.23931 0.24215 0.24369 0.24796 0.24918 Eigenvalues --- 0.25080 0.25123 0.25253 0.25847 0.26158 Eigenvalues --- 0.27086 0.28188 0.32057 0.33259 0.34070 Eigenvalues --- 0.34393 0.34606 0.34950 0.35205 0.35314 Eigenvalues --- 0.35358 0.35381 0.35453 0.35535 0.35653 Eigenvalues --- 0.35818 0.35904 0.36299 0.36549 0.39611 Eigenvalues --- 0.40065 0.40509 0.40995 0.41737 0.42363 Eigenvalues --- 0.43402 0.43669 0.44545 0.45303 0.45505 Eigenvalues --- 0.46259 0.46534 0.46618 0.47060 0.48869 Eigenvalues --- 0.49161 0.51180 0.51510 0.52023 0.52141 Eigenvalues --- 0.53665 0.54274 0.54460 0.55574 0.56614 Eigenvalues --- 0.59813 0.65678 1.26402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.06062329D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.29802071D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13072 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 -0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 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0.00002 0.00002 0.08934 D82 -3.05283 0.00000 0.00000 0.00002 0.00002 -3.05281 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.324059D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185011 5.343645 7.723416 2 9 0 -0.334114 7.422722 1.451696 3 9 0 2.955968 10.171521 4.811726 4 8 0 2.720114 5.928160 5.038282 5 1 0 1.770432 5.750531 5.006992 6 7 0 5.167100 6.083870 1.617368 7 7 0 4.921046 8.146126 2.518987 8 7 0 4.750317 7.190789 3.460537 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100248 9.168817 15.948856 11 6 0 5.168075 7.431317 1.436421 12 6 0 4.896394 5.971329 2.903404 13 6 0 4.418108 7.541565 4.817750 14 6 0 2.919272 7.320714 5.137349 15 6 0 2.016692 8.106832 4.121852 16 6 0 1.203528 7.406200 3.225189 17 6 0 0.442696 8.112291 2.303928 18 6 0 0.410101 9.510529 2.297117 19 6 0 1.250250 10.170824 3.163114 20 6 0 2.055334 9.499673 4.037473 21 6 0 2.567856 7.838285 6.474456 22 6 0 2.204846 7.114839 7.599078 23 6 0 1.744931 5.491776 9.352805 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085473 6.428454 12.149896 27 6 0 0.734299 6.901977 13.404190 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736398 9.169570 12.537551 30 6 0 1.087097 8.685719 11.287543 31 6 0 0.194525 8.770003 14.897422 32 1 0 5.362268 7.900678 0.481602 33 1 0 4.796889 5.055709 3.467993 34 1 0 1.194179 6.323792 3.179581 35 1 0 -0.316566 10.017967 1.664575 36 1 0 2.580439 8.915162 6.605642 37 1 0 1.578736 4.609837 9.955988 38 1 0 1.225366 5.360697 12.018147 39 1 0 0.598344 6.214084 14.231577 40 1 0 0.599318 10.233984 12.694947 41 1 0 1.227880 9.367153 10.456069 42 1 0 4.677160 8.589127 4.958066 43 1 0 5.001278 6.923781 5.505824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071282 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457069 4.581351 0.966658 0.000000 6 N 6.835541 5.664214 5.639320 4.208876 4.810199 7 N 6.513514 5.411020 3.635988 4.013766 4.674977 8 N 5.307059 5.471807 3.732314 2.864477 3.653160 9 N 2.602385 7.635494 4.766102 4.205658 4.230723 10 N 9.354796 14.603808 11.592305 11.725909 11.615013 11 C 7.265215 5.502217 4.877994 4.607102 5.207494 12 C 5.565798 5.618915 5.004854 3.048895 3.774317 13 C 4.273227 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827185 18 C 7.068094 2.372241 3.638903 5.067890 4.830270 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658185 4.204381 2.869040 2.961244 23 C 1.694261 8.395148 6.632346 4.444831 4.353584 24 C 2.561577 8.533304 6.093214 4.903706 4.851044 25 C 3.994579 9.756608 7.090989 6.362629 6.286634 26 C 4.688232 10.837679 8.447369 7.314193 7.207623 27 C 6.066643 12.011445 9.458127 8.653335 8.538872 28 C 6.771053 12.215352 9.308770 9.142209 9.043040 29 C 6.317600 11.273583 8.100541 8.407194 8.334769 30 C 5.007781 10.017929 6.901920 7.023115 6.966175 31 C 8.195628 13.523393 10.550406 10.566802 10.460463 32 H 8.311273 5.798128 5.449494 5.624512 6.164704 33 H 5.001344 5.999617 5.600549 2.745901 3.465651 34 H 4.752776 2.555174 4.535727 2.437165 2.000031 35 H 8.050884 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159384 7.700164 5.217716 5.082371 38 H 4.400673 10.878135 8.835809 7.160643 7.043108 39 H 6.755096 12.870728 10.485861 9.439298 9.310297 40 H 7.151640 11.626916 8.228175 9.036726 8.976497 41 H 4.957026 9.343414 5.957508 6.588312 6.562527 42 H 4.938737 6.226396 2.342624 3.304120 4.063138 43 H 3.917385 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374306 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504430 3.317528 2.957901 4.649030 12.061811 16 C 4.477002 3.855665 3.561110 5.577346 12.911172 17 C 5.187085 4.483639 4.554395 6.619288 13.696537 18 C 5.901956 4.717993 5.056898 6.860354 13.665549 19 C 5.868069 4.241349 4.606467 6.137782 12.895854 20 C 5.216101 3.514285 3.595377 5.044398 12.109378 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859292 1.339294 8.902307 23 C 8.479316 7.989639 6.829188 2.306809 7.773880 24 C 8.883821 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376037 2.437985 5.390760 26 C 11.300999 10.507922 9.461353 3.719364 4.831937 27 C 12.619358 11.728785 10.727910 4.859966 3.508612 28 C 13.029110 11.914295 11.030202 5.061412 2.592648 29 C 12.182080 10.905519 10.120243 4.214065 3.512404 30 C 10.813341 9.585296 8.770178 2.828964 4.834357 31 C 14.432659 13.264798 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594448 14.023964 34 H 4.275765 4.200812 3.671067 5.784937 13.146258 35 H 6.749069 5.627290 6.073855 7.770426 14.311133 36 H 6.292051 4.771856 4.192078 2.556544 9.723480 37 H 9.196832 8.887371 7.675358 3.343944 7.714775 38 H 11.146141 10.566490 9.434363 4.079136 5.631120 39 H 13.416734 12.633420 11.584823 5.824413 3.488199 40 H 12.680727 11.251072 10.571951 4.851568 3.494553 41 H 10.218613 8.838985 8.129059 2.462091 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570555 11.837343 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786512 2.563318 1.569671 0.000000 16 C 4.349478 3.974878 3.590000 2.570494 1.398616 17 C 4.852371 4.977802 4.738031 3.845556 2.404651 18 C 5.263292 5.746333 5.127820 4.377002 2.807340 19 C 5.082885 5.567546 4.436907 3.847904 2.401389 20 C 4.553320 4.669790 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580002 2.571556 3.620850 23 C 8.840184 7.194196 5.649268 4.742800 5.854506 24 C 9.038708 7.618479 5.694210 4.797865 5.767735 25 C 10.400501 9.042897 7.011555 6.164719 7.039643 26 C 11.508776 10.011479 8.130550 7.303066 8.254309 27 C 12.773647 11.333828 9.365174 8.560964 9.447646 28 C 13.039953 11.775556 9.625853 8.842440 9.595827 29 C 12.078757 10.970465 8.706361 7.933864 8.578610 30 C 10.736504 9.600648 7.366339 6.560868 7.248889 31 C 14.412731 13.183194 10.997613 10.236391 10.948652 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179280 34 H 4.478512 3.729195 3.815794 2.793323 2.177989 35 H 6.068286 6.714531 6.204210 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689039 6.816005 38 H 11.480651 9.845195 8.172852 7.352303 8.397555 39 H 13.641118 12.118567 10.245630 9.450731 10.382714 40 H 12.469277 11.511272 9.158739 8.425355 8.946042 41 H 10.031284 9.057172 6.730600 5.944536 6.506377 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669101 6.088615 5.470655 4.288918 23 C 6.442500 7.632141 8.228905 7.774989 6.664258 24 C 6.548168 7.632997 7.998592 7.380339 6.304191 25 C 7.851430 8.846644 9.090267 8.413627 7.413071 26 C 8.978883 10.009574 10.345655 9.736259 8.728369 27 C 10.202278 11.169858 11.413883 10.762490 9.809614 28 C 10.435857 11.302317 11.375271 10.634161 9.760381 29 C 9.489351 10.292286 10.251303 9.441749 8.608129 30 C 8.164085 9.024933 9.053530 8.260660 7.359587 31 C 11.794874 12.613099 12.623888 11.864688 11.042350 32 H 5.006685 5.250509 5.514678 5.408582 5.112418 33 H 4.300699 5.445801 6.360840 6.231854 5.252547 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298225 8.491867 9.167377 8.784965 7.691973 38 H 9.027773 10.126693 10.601141 10.077180 9.028351 39 H 11.087289 12.078751 12.382783 11.772495 10.809147 40 H 9.901401 10.606573 10.424685 9.554241 8.809713 41 H 7.492100 8.285446 8.201087 7.337137 6.473068 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736461 3.022577 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968492 3.758871 2.422725 30 C 5.106525 4.161947 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878572 10.032360 11.374395 33 H 4.663704 5.293824 6.643463 7.240339 8.685822 34 H 3.877741 4.602082 6.253341 6.588731 7.958015 35 H 6.017130 7.071350 9.156694 8.892023 9.919588 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218781 4.854335 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950469 6.186652 5.913618 4.627111 3.406977 41 H 4.470595 3.766932 4.062398 2.666906 2.147770 42 H 2.704139 3.906509 6.124155 5.929362 7.120865 43 H 2.774186 3.498321 5.239627 5.405985 6.718520 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514293 13.762587 13.980086 12.975156 11.647393 33 H 9.541199 10.892261 11.450225 10.754921 9.385355 34 H 8.971585 10.251264 10.625565 9.791814 8.445663 35 H 11.171046 12.191483 12.097582 10.956738 9.815634 36 H 6.257587 7.326759 7.313278 6.217134 4.919646 37 H 2.892043 4.225764 5.273532 5.307086 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324131 9.472573 9.582962 8.562425 7.277373 43 H 7.728039 8.977292 9.336685 8.525137 7.200939 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012121 5.209475 3.830240 0.000000 35 H 13.301385 6.175070 7.350085 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606117 10.719550 7.255990 7.000373 10.079066 38 H 4.579980 12.516284 9.271134 8.890938 11.457058 39 H 2.671917 14.649280 11.611388 11.068589 13.161919 40 H 2.675443 13.315247 11.382917 10.304642 11.070438 41 H 4.598915 10.896500 8.953188 7.887361 8.949818 42 H 10.904931 4.580619 3.836626 4.519503 6.150282 43 H 10.710533 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615562 2.222872 0.000000 39 H 8.329430 4.670699 2.453710 0.000000 40 H 6.537871 6.331838 4.959730 4.303584 0.000000 41 H 4.106032 4.796377 4.300207 4.959094 2.481745 42 H 2.686456 7.100296 8.496022 10.405555 8.899082 43 H 3.321997 6.072239 7.688374 9.799401 9.056389 41 42 43 41 H 0.000000 42 H 6.536887 0.000000 43 H 6.686818 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436095395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2171 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2781 81. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000396 -0.000000003 -0.000000044 2 9 -0.000000819 -0.000000228 0.000000362 3 9 -0.000000654 0.000000106 -0.000000096 4 8 -0.000000091 0.000000097 -0.000000108 5 1 -0.000000072 -0.000000020 0.000000035 6 7 -0.000000600 0.000000437 -0.000000476 7 7 -0.000000756 0.000000397 -0.000000406 8 7 -0.000000451 0.000000361 -0.000000408 9 7 0.000000267 -0.000000049 0.000000019 10 7 0.000001185 -0.000000398 0.000000365 11 6 -0.000000812 0.000000427 -0.000000453 12 6 -0.000000458 0.000000375 -0.000000434 13 6 -0.000000304 0.000000295 -0.000000340 14 6 -0.000000226 0.000000096 -0.000000113 15 6 -0.000000485 0.000000062 0.000000033 16 6 -0.000000525 -0.000000081 0.000000164 17 6 -0.000000770 -0.000000151 0.000000256 18 6 -0.000000923 -0.000000093 0.000000304 19 6 -0.000000852 -0.000000094 0.000000208 20 6 -0.000000638 0.000000055 0.000000020 21 6 -0.000000100 0.000000070 -0.000000058 22 6 0.000000156 -0.000000007 -0.000000011 23 6 0.000000616 -0.000000085 0.000000035 24 6 0.000000524 -0.000000117 0.000000078 25 6 0.000000663 -0.000000158 0.000000128 26 6 0.000000927 -0.000000205 0.000000158 27 6 0.000001056 -0.000000240 0.000000211 28 6 0.000000932 -0.000000278 0.000000260 29 6 0.000000670 -0.000000266 0.000000259 30 6 0.000000534 -0.000000180 0.000000189 31 6 0.000001082 -0.000000360 0.000000283 32 1 -0.000001011 0.000000472 -0.000000479 33 1 -0.000000223 0.000000359 -0.000000439 34 1 -0.000000417 -0.000000068 0.000000127 35 1 -0.000001088 -0.000000217 0.000000406 36 1 -0.000000203 0.000000046 -0.000000041 37 1 0.000000813 -0.000000118 0.000000049 38 1 0.000001032 -0.000000192 0.000000107 39 1 0.000001269 -0.000000292 0.000000212 40 1 0.000000572 -0.000000273 0.000000273 41 1 0.000000334 -0.000000161 0.000000168 42 1 -0.000000420 0.000000321 -0.000000366 43 1 -0.000000130 0.000000359 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 Trust test= 0.00D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00344 0.00404 0.00510 0.00940 Eigenvalues --- 0.01241 0.01501 0.01532 0.01715 0.01786 Eigenvalues --- 0.01813 0.01859 0.01941 0.02017 0.02062 Eigenvalues --- 0.02063 0.02069 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02174 0.02200 0.02207 0.02224 Eigenvalues --- 0.02286 0.02306 0.02383 0.02482 0.02502 Eigenvalues --- 0.02547 0.03404 0.04379 0.04678 0.04901 Eigenvalues --- 0.05543 0.06188 0.06410 0.07255 0.07395 Eigenvalues --- 0.07864 0.08224 0.09439 0.12619 0.12912 Eigenvalues --- 0.15523 0.15635 0.15806 0.15966 0.15989 Eigenvalues --- 0.15998 0.16002 0.16007 0.16011 0.16126 Eigenvalues --- 0.16263 0.16667 0.18983 0.20530 0.22038 Eigenvalues --- 0.22535 0.22924 0.23223 0.23605 0.23797 Eigenvalues --- 0.23930 0.24219 0.24370 0.24800 0.24917 Eigenvalues --- 0.25081 0.25127 0.25260 0.25847 0.26123 Eigenvalues --- 0.27097 0.28199 0.32067 0.33265 0.34085 Eigenvalues --- 0.34403 0.34607 0.34950 0.35206 0.35314 Eigenvalues --- 0.35358 0.35380 0.35454 0.35535 0.35654 Eigenvalues --- 0.35818 0.35904 0.36308 0.36562 0.39600 Eigenvalues --- 0.40050 0.40498 0.40995 0.41737 0.42362 Eigenvalues --- 0.43382 0.43678 0.44548 0.45305 0.45499 Eigenvalues --- 0.46254 0.46531 0.46619 0.47038 0.48876 Eigenvalues --- 0.49166 0.51207 0.51502 0.52015 0.52141 Eigenvalues --- 0.53681 0.54267 0.54373 0.55521 0.56603 Eigenvalues --- 0.59822 0.65698 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.18865230D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.28509102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06461 -0.00000 0.00000 -0.00004 -0.00004 -3.06465 D80 0.07643 -0.00000 0.00000 -0.00004 -0.00004 0.07638 D81 0.08934 -0.00000 0.00000 -0.00004 -0.00004 0.08930 D82 -3.05281 -0.00000 0.00000 -0.00004 -0.00004 -3.05286 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.011150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185022 5.343645 7.723419 2 9 0 -0.334116 7.422699 1.451701 3 9 0 2.955955 10.171521 4.811723 4 8 0 2.720126 5.928159 5.038284 5 1 0 1.770444 5.750525 5.006995 6 7 0 5.167103 6.083884 1.617364 7 7 0 4.921042 8.146139 2.518986 8 7 0 4.750318 7.190800 3.460535 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100249 9.168822 15.948854 11 6 0 5.168072 7.431332 1.436419 12 6 0 4.896399 5.971342 2.903400 13 6 0 4.418110 7.541573 4.817749 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016690 8.106826 4.121853 16 6 0 1.203528 7.406188 3.225192 17 6 0 0.442691 8.112273 2.303931 18 6 0 0.410087 9.510511 2.297118 19 6 0 1.250235 10.170812 3.163114 20 6 0 2.055324 9.499667 4.037472 21 6 0 2.567858 7.838285 6.474457 22 6 0 2.204851 7.114838 7.599080 23 6 0 1.744940 5.491775 9.352807 24 6 0 1.633886 6.832181 9.733938 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085425 6.428451 12.149886 27 6 0 0.734251 6.901975 13.404179 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736444 9.169575 12.537561 30 6 0 1.087143 8.685723 11.287553 31 6 0 0.194524 8.770006 14.897420 32 1 0 5.362262 7.900695 0.481599 33 1 0 4.796900 5.055720 3.467989 34 1 0 1.194186 6.323780 3.179585 35 1 0 -0.316583 10.017945 1.664578 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578751 4.609836 9.955991 38 1 0 1.225278 5.360689 12.018129 39 1 0 0.598259 6.214078 14.231557 40 1 0 0.599401 10.233993 12.694964 41 1 0 1.227962 9.367159 10.456088 42 1 0 4.677157 8.589137 4.958065 43 1 0 5.001285 6.923792 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835545 5.664211 5.639316 4.208877 4.810199 7 N 6.513517 5.411021 3.635985 4.013768 4.674978 8 N 5.307062 5.471806 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592302 11.725909 11.615013 11 C 7.265219 5.502217 4.877990 4.607104 5.207495 12 C 5.565802 5.618911 5.004851 3.048895 3.774317 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175374 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830268 19 C 6.706098 3.604334 2.372213 4.865896 4.817618 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961244 23 C 1.694261 8.395142 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286634 26 C 4.688233 10.837656 8.447372 7.314193 7.207616 27 C 6.066644 12.011423 9.458128 8.653335 8.538866 28 C 6.771053 12.215348 9.308768 9.142209 9.043041 29 C 6.317601 11.273596 8.100536 8.407194 8.334776 30 C 5.007782 10.017944 6.901915 7.023116 6.966183 31 C 8.195628 13.523389 10.550404 10.566802 10.460464 32 H 8.311276 5.798129 5.449490 5.624514 6.164705 33 H 5.001349 5.999611 5.600547 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217715 5.082370 38 H 4.400674 10.878096 8.835815 7.160644 7.043094 39 H 6.755097 12.870695 10.485864 9.439297 9.310287 40 H 7.151640 11.626942 8.228167 9.036726 8.976508 41 H 4.957027 9.343447 5.957500 6.588313 6.562541 42 H 4.938739 6.226397 2.342625 3.304120 4.063138 43 H 3.917390 6.719472 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317527 2.957899 4.649028 12.061808 16 C 4.476999 3.855666 3.561109 5.577344 12.911169 17 C 5.187081 4.483640 4.554394 6.619285 13.696533 18 C 5.901952 4.717992 5.056896 6.860352 13.665544 19 C 5.868064 4.241347 4.606464 6.137780 12.895850 20 C 5.216097 3.514282 3.595375 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989642 6.829191 2.306809 7.773882 24 C 8.883825 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437984 5.390761 26 C 11.301011 10.507932 9.461366 3.719365 4.831937 27 C 12.619368 11.728793 10.727920 4.859967 3.508612 28 C 13.029112 11.914294 11.030203 5.061411 2.592648 29 C 12.182074 10.905509 10.120234 4.214063 3.512404 30 C 10.813335 9.585286 8.770169 2.828962 4.834357 31 C 14.432660 13.264796 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275764 4.200814 3.671067 5.784935 13.146256 35 H 6.749064 5.627289 6.073853 7.770423 14.311127 36 H 6.292050 4.771854 4.192077 2.556544 9.723479 37 H 9.196836 8.887373 7.675361 3.343945 7.714778 38 H 11.146161 10.566509 9.434385 4.079139 5.631119 39 H 13.416749 12.633433 11.584839 5.824415 3.488199 40 H 12.680715 11.251055 10.571936 4.851565 3.494553 41 H 10.218599 8.838966 8.129040 2.462087 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998212 43 H 3.981588 3.228275 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195123 3.786509 2.563318 1.569671 0.000000 16 C 4.349477 3.974875 3.590000 2.570494 1.398616 17 C 4.852370 4.977798 4.738031 3.845556 2.404651 18 C 5.263289 5.746329 5.127820 4.377002 2.807340 19 C 5.082881 5.567541 4.436907 3.847903 2.401389 20 C 4.553317 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194201 5.649271 4.742800 5.854504 24 C 9.038710 7.618483 5.694212 4.797865 5.767734 25 C 10.400502 9.042901 7.011557 6.164719 7.039641 26 C 11.508786 10.011492 8.130564 7.303068 8.254302 27 C 12.773656 11.333839 9.365185 8.560966 9.447639 28 C 13.039953 11.775559 9.625854 8.842439 9.595825 29 C 12.078749 10.970459 8.706351 7.933862 8.578613 30 C 10.736496 9.600642 7.366328 6.560866 7.248892 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853909 3.382667 4.179277 34 H 4.478512 3.729192 3.815794 2.793323 2.177989 35 H 6.068283 6.714526 6.204210 5.459485 3.890339 36 H 5.968122 5.266532 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480670 9.845217 8.172876 7.352308 8.397545 39 H 13.641131 12.118584 10.245648 9.450733 10.382705 40 H 12.469263 11.511260 9.158722 8.425351 8.946048 41 H 10.031267 9.057157 6.730578 5.944531 6.506386 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442497 7.632137 8.228900 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978868 10.009555 10.345637 9.736246 8.728363 27 C 10.202266 11.169840 11.413866 10.762478 9.809609 28 C 10.435854 11.302313 11.375266 10.634157 9.760378 29 C 9.489358 10.292296 10.251312 9.441753 8.608130 30 C 8.164094 9.024945 9.053541 8.260666 7.359589 31 C 11.794872 12.613095 12.623883 11.864684 11.042348 32 H 5.006686 5.250508 5.514676 5.408578 5.112415 33 H 4.300694 5.445795 6.360835 6.231849 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298221 8.491862 9.167373 8.784962 7.691972 38 H 9.027750 10.126662 10.601113 10.077161 9.028343 39 H 11.087270 12.078725 12.382758 11.772478 10.809139 40 H 9.901416 10.606593 10.424704 9.554253 8.809717 41 H 7.492120 8.285472 8.201113 7.337153 6.473076 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663705 5.293826 6.643469 7.240344 8.685827 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017130 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218786 4.854338 2.718671 2.747686 2.166441 39 H 8.166393 6.883478 5.063477 4.656518 3.406753 40 H 6.950464 6.186650 5.913620 4.627111 3.406978 41 H 4.470589 3.766929 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929363 7.120866 43 H 2.774188 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514302 13.762594 13.980085 12.975148 11.647384 33 H 9.541214 10.892274 11.450229 10.754917 9.385350 34 H 8.971570 10.251252 10.625563 9.791822 8.445672 35 H 11.171024 12.191462 12.097576 10.956749 9.815647 36 H 6.257590 7.326761 7.313277 6.217129 4.919640 37 H 2.892042 4.225764 5.273535 5.307090 4.315969 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324145 9.472585 9.582961 8.562411 7.277359 43 H 7.728060 8.977311 9.336689 8.525126 7.200926 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012119 5.209477 3.830235 0.000000 35 H 13.301379 6.175067 7.350080 4.269019 0.000000 36 H 8.629440 6.802323 5.445445 4.513847 5.832921 37 H 6.606120 10.719553 7.255995 7.000369 10.079061 38 H 4.579980 12.516300 9.271158 8.890914 11.457023 39 H 2.671917 14.649292 11.611407 11.068570 13.161888 40 H 2.675443 13.315232 11.382907 10.304657 11.070462 41 H 4.598915 10.896484 8.953175 7.887381 8.949849 42 H 10.904929 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615568 2.222866 0.000000 39 H 8.329433 4.670698 2.453710 0.000000 40 H 6.537864 6.331843 4.959730 4.303583 0.000000 41 H 4.106023 4.796382 4.300207 4.959094 2.481745 42 H 2.686454 7.100297 8.496049 10.405574 8.899059 43 H 3.321997 6.072244 7.688411 9.799428 9.056367 41 42 43 41 H 0.000000 42 H 6.536858 0.000000 43 H 6.686789 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437522548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3206 998. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000000032 -0.000000057 2 9 -0.000000793 -0.000000202 0.000000394 3 9 -0.000000576 0.000000141 -0.000000070 4 8 -0.000000113 0.000000067 -0.000000111 5 1 -0.000000039 -0.000000014 0.000000039 6 7 -0.000000651 0.000000405 -0.000000489 7 7 -0.000000708 0.000000350 -0.000000411 8 7 -0.000000512 0.000000355 -0.000000388 9 7 0.000000278 -0.000000082 0.000000016 10 7 0.000001182 -0.000000397 0.000000370 11 6 -0.000000803 0.000000482 -0.000000465 12 6 -0.000000372 0.000000391 -0.000000431 13 6 -0.000000322 0.000000284 -0.000000348 14 6 -0.000000207 0.000000165 -0.000000107 15 6 -0.000000483 0.000000017 0.000000041 16 6 -0.000000558 -0.000000038 0.000000114 17 6 -0.000000765 -0.000000135 0.000000261 18 6 -0.000000906 -0.000000151 0.000000297 19 6 -0.000000868 -0.000000069 0.000000159 20 6 -0.000000751 0.000000013 0.000000041 21 6 -0.000000103 0.000000013 -0.000000071 22 6 0.000000153 0.000000055 0.000000007 23 6 0.000000618 -0.000000091 0.000000052 24 6 0.000000497 -0.000000080 0.000000062 25 6 0.000000669 -0.000000168 0.000000146 26 6 0.000000935 -0.000000214 0.000000141 27 6 0.000001078 -0.000000268 0.000000225 28 6 0.000000935 -0.000000292 0.000000250 29 6 0.000000655 -0.000000235 0.000000222 30 6 0.000000536 -0.000000187 0.000000171 31 6 0.000001066 -0.000000340 0.000000336 32 1 -0.000001013 0.000000468 -0.000000486 33 1 -0.000000225 0.000000365 -0.000000431 34 1 -0.000000417 -0.000000049 0.000000134 35 1 -0.000001081 -0.000000228 0.000000422 36 1 -0.000000195 0.000000054 -0.000000055 37 1 0.000000813 -0.000000127 0.000000055 38 1 0.000001045 -0.000000183 0.000000112 39 1 0.000001277 -0.000000290 0.000000220 40 1 0.000000560 -0.000000270 0.000000276 41 1 0.000000320 -0.000000166 0.000000165 42 1 -0.000000409 0.000000319 -0.000000371 43 1 -0.000000142 0.000000362 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000448 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 0.000000014 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -2.64D-11 DEPred=-3.01D-12 R= 8.76D+00 Trust test= 8.76D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00345 0.00407 0.00509 0.00934 Eigenvalues --- 0.01239 0.01501 0.01532 0.01715 0.01786 Eigenvalues --- 0.01813 0.01864 0.01934 0.02017 0.02061 Eigenvalues --- 0.02063 0.02075 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02177 0.02200 0.02207 0.02233 Eigenvalues --- 0.02286 0.02307 0.02383 0.02481 0.02502 Eigenvalues --- 0.02548 0.03414 0.04383 0.04678 0.04904 Eigenvalues --- 0.05541 0.06186 0.06406 0.07255 0.07398 Eigenvalues --- 0.07869 0.08222 0.09436 0.12604 0.12917 Eigenvalues --- 0.15523 0.15636 0.15798 0.15966 0.15989 Eigenvalues --- 0.15997 0.16003 0.16007 0.16011 0.16125 Eigenvalues --- 0.16255 0.16693 0.18985 0.20511 0.22038 Eigenvalues --- 0.22533 0.22920 0.23219 0.23603 0.23786 Eigenvalues --- 0.23930 0.24224 0.24373 0.24792 0.24916 Eigenvalues --- 0.25079 0.25131 0.25268 0.25846 0.26112 Eigenvalues --- 0.27085 0.28193 0.32077 0.33270 0.34072 Eigenvalues --- 0.34400 0.34611 0.34950 0.35206 0.35313 Eigenvalues --- 0.35358 0.35379 0.35454 0.35536 0.35656 Eigenvalues --- 0.35814 0.35904 0.36293 0.36563 0.39580 Eigenvalues --- 0.40046 0.40489 0.40982 0.41740 0.42363 Eigenvalues --- 0.43379 0.43667 0.44545 0.45300 0.45507 Eigenvalues --- 0.46252 0.46524 0.46620 0.47032 0.48882 Eigenvalues --- 0.49152 0.51235 0.51501 0.52014 0.52144 Eigenvalues --- 0.53694 0.54231 0.54342 0.55492 0.56603 Eigenvalues --- 0.59821 0.65670 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.65383669D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31839620D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 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-3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06465 0.00000 0.00000 0.00005 0.00005 -3.06460 D80 0.07638 0.00000 0.00000 0.00005 0.00005 0.07643 D81 0.08930 0.00000 0.00000 0.00005 0.00005 0.08935 D82 -3.05286 0.00000 0.00000 0.00005 0.00005 -3.05281 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-4.121658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185009 5.343645 7.723416 2 9 0 -0.334114 7.422725 1.451695 3 9 0 2.955971 10.171521 4.811727 4 8 0 2.720113 5.928160 5.038281 5 1 0 1.770430 5.750532 5.006992 6 7 0 5.167098 6.083868 1.617367 7 7 0 4.921048 8.146125 2.518988 8 7 0 4.750317 7.190787 3.460537 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168817 15.948856 11 6 0 5.168076 7.431316 1.436421 12 6 0 4.896392 5.971328 2.903404 13 6 0 4.418108 7.541563 4.817750 14 6 0 2.919271 7.320713 5.137349 15 6 0 2.016693 8.106833 4.121852 16 6 0 1.203528 7.406202 3.225189 17 6 0 0.442696 8.112293 2.303928 18 6 0 0.410103 9.510531 2.297117 19 6 0 1.250253 10.170825 3.163115 20 6 0 2.055336 9.499673 4.037474 21 6 0 2.567856 7.838285 6.474456 22 6 0 2.204846 7.114839 7.599078 23 6 0 1.744930 5.491776 9.352805 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085480 6.428455 12.149898 27 6 0 0.734306 6.901978 13.404192 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736390 9.169569 12.537549 30 6 0 1.087090 8.685718 11.287542 31 6 0 0.194524 8.770002 14.897421 32 1 0 5.362269 7.900677 0.481602 33 1 0 4.796887 5.055707 3.467993 34 1 0 1.194178 6.323794 3.179581 35 1 0 -0.316563 10.017971 1.664576 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578734 4.609837 9.955988 38 1 0 1.225380 5.360698 12.018151 39 1 0 0.598358 6.214085 14.231580 40 1 0 0.599305 10.233983 12.694943 41 1 0 1.227867 9.367151 10.456066 42 1 0 4.677161 8.589125 4.958067 43 1 0 5.001278 6.923778 5.505824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071283 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457069 4.581351 0.966658 0.000000 6 N 6.835541 5.664214 5.639319 4.208876 4.810200 7 N 6.513515 5.411020 3.635988 4.013766 4.674978 8 N 5.307059 5.471807 3.732314 2.864477 3.653160 9 N 2.602385 7.635494 4.766102 4.205658 4.230723 10 N 9.354796 14.603808 11.592305 11.725909 11.615012 11 C 7.265216 5.502218 4.877993 4.607102 5.207495 12 C 5.565798 5.618915 5.004853 3.048895 3.774318 13 C 4.273227 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044948 2.347316 3.638015 2.787820 2.497487 17 C 6.330239 1.343591 4.104391 4.175375 3.827186 18 C 7.068095 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658185 4.204382 2.869040 2.961244 23 C 1.694261 8.395148 6.632347 4.444831 4.353584 24 C 2.561577 8.533304 6.093214 4.903706 4.851043 25 C 3.994579 9.756608 7.090989 6.362629 6.286634 26 C 4.688232 10.837683 8.447369 7.314193 7.207625 27 C 6.066643 12.011447 9.458127 8.653335 8.538873 28 C 6.771052 12.215352 9.308770 9.142209 9.043040 29 C 6.317600 11.273580 8.100542 8.407194 8.334768 30 C 5.007781 10.017926 6.901921 7.023115 6.966174 31 C 8.195627 13.523393 10.550407 10.566802 10.460463 32 H 8.311274 5.798129 5.449494 5.624512 6.164705 33 H 5.001344 5.999616 5.600549 2.745901 3.465651 34 H 4.752776 2.555174 4.535727 2.437165 2.000032 35 H 8.050884 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159384 7.700165 5.217716 5.082371 38 H 4.400673 10.878141 8.835808 7.160644 7.043110 39 H 6.755096 12.870733 10.485861 9.439298 9.310299 40 H 7.151639 11.626911 8.228176 9.036726 8.976495 41 H 4.957026 9.343408 5.957510 6.588312 6.562524 42 H 4.938737 6.226396 2.342624 3.304120 4.063138 43 H 3.917385 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374306 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330883 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504430 3.317528 2.957901 4.649030 12.061811 16 C 4.477002 3.855666 3.561110 5.577346 12.911172 17 C 5.187085 4.483640 4.554395 6.619288 13.696536 18 C 5.901956 4.717993 5.056898 6.860354 13.665548 19 C 5.868069 4.241349 4.606466 6.137782 12.895854 20 C 5.216101 3.514285 3.595377 5.044398 12.109378 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859292 1.339294 8.902307 23 C 8.479316 7.989639 6.829188 2.306809 7.773880 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376037 2.437985 5.390760 26 C 11.300998 10.507921 9.461352 3.719364 4.831937 27 C 12.619358 11.728784 10.727909 4.859966 3.508612 28 C 13.029110 11.914295 11.030203 5.061412 2.592648 29 C 12.182081 10.905520 10.120244 4.214065 3.512404 30 C 10.813342 9.585298 8.770180 2.828965 4.834357 31 C 14.432659 13.264798 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594449 14.023964 34 H 4.275766 4.200813 3.671067 5.784937 13.146258 35 H 6.749069 5.627290 6.073855 7.770426 14.311133 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887371 7.675358 3.343944 7.714775 38 H 11.146139 10.566487 9.434360 4.079136 5.631120 39 H 13.416733 12.633418 11.584821 5.824413 3.488199 40 H 12.680729 11.251075 10.571954 4.851568 3.494553 41 H 10.218615 8.838987 8.129062 2.462091 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570555 11.837343 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974878 3.590000 2.570494 1.398616 17 C 4.852371 4.977802 4.738031 3.845556 2.404651 18 C 5.263292 5.746333 5.127820 4.377002 2.807340 19 C 5.082885 5.567545 4.436907 3.847903 2.401389 20 C 4.553320 4.669790 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531854 3.580002 2.571556 3.620850 23 C 8.840184 7.194196 5.649268 4.742800 5.854506 24 C 9.038708 7.618479 5.694210 4.797865 5.767735 25 C 10.400501 9.042897 7.011555 6.164720 7.039643 26 C 11.508775 10.011478 8.130548 7.303065 8.254310 27 C 12.773646 11.333827 9.365172 8.560964 9.447646 28 C 13.039954 11.775556 9.625854 8.842440 9.595827 29 C 12.078758 10.970466 8.706363 7.933864 8.578610 30 C 10.736505 9.600650 7.366341 6.560869 7.248888 31 C 14.412731 13.183194 10.997613 10.236391 10.948652 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179280 34 H 4.478512 3.729195 3.815794 2.793323 2.177989 35 H 6.068286 6.714530 6.204210 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689040 6.816005 38 H 11.480649 9.845193 8.172849 7.352303 8.397557 39 H 13.641117 12.118565 10.245628 9.450730 10.382715 40 H 12.469279 11.511275 9.158742 8.425356 8.946041 41 H 10.031286 9.057174 6.730603 5.944536 6.506375 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669101 6.088616 5.470656 4.288918 23 C 6.442501 7.632142 8.228906 7.774990 6.664258 24 C 6.548168 7.632997 7.998593 7.380340 6.304191 25 C 7.851430 8.846644 9.090267 8.413627 7.413071 26 C 8.978884 10.009577 10.345658 9.736260 8.728370 27 C 10.202280 11.169860 11.413885 10.762491 9.809615 28 C 10.435857 11.302317 11.375271 10.634161 9.760381 29 C 9.489349 10.292284 10.251301 9.441747 8.608128 30 C 8.164083 9.024931 9.053528 8.260658 7.359586 31 C 11.794874 12.613099 12.623887 11.864688 11.042350 32 H 5.006686 5.250510 5.514678 5.408582 5.112418 33 H 4.300698 5.445800 6.360840 6.231853 5.252547 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298225 8.491867 9.167378 8.784965 7.691974 38 H 9.027776 10.126697 10.601146 10.077182 9.028352 39 H 11.087291 12.078755 12.382787 11.772497 10.809148 40 H 9.901398 10.606569 10.424681 9.554239 8.809712 41 H 7.492096 8.285441 8.201082 7.337134 6.473067 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612635 7.825940 9.878572 10.032360 11.374395 33 H 4.663704 5.293824 6.643463 7.240339 8.685822 34 H 3.877741 4.602082 6.253341 6.588732 7.958015 35 H 6.017130 7.071351 9.156695 8.892023 9.919588 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913618 4.627111 3.406977 41 H 4.470595 3.766932 4.062398 2.666906 2.147770 42 H 2.704139 3.906508 6.124155 5.929361 7.120865 43 H 2.774186 3.498321 5.239627 5.405985 6.718520 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514292 13.762586 13.980087 12.975158 11.647394 33 H 9.541198 10.892260 11.450225 10.754922 9.385357 34 H 8.971587 10.251266 10.625565 9.791812 8.445661 35 H 11.171049 12.191486 12.097582 10.956736 9.815631 36 H 6.257586 7.326759 7.313278 6.217135 4.919646 37 H 2.892043 4.225764 5.273532 5.307085 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324128 9.472571 9.582962 8.562427 7.277376 43 H 7.728036 8.977290 9.336685 8.525140 7.200942 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012120 5.209475 3.830240 0.000000 35 H 13.301385 6.175070 7.350084 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606117 10.719550 7.255990 7.000374 10.079066 38 H 4.579980 12.516282 9.271132 8.890942 11.457063 39 H 2.671917 14.649278 11.611387 11.068592 13.161924 40 H 2.675443 13.315249 11.382919 10.304639 11.070433 41 H 4.598915 10.896502 8.953191 7.887357 8.949812 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710533 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615561 2.222873 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537872 6.331838 4.959730 4.303584 0.000000 41 H 4.106034 4.796376 4.300207 4.959094 2.481745 42 H 2.686456 7.100296 8.496018 10.405552 8.899086 43 H 3.321997 6.072239 7.688369 9.799397 9.056393 41 42 43 41 H 0.000000 42 H 6.536892 0.000000 43 H 6.686823 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435906792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000043 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1923 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3037 2931. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000393 -0.000000006 -0.000000036 2 9 -0.000000816 -0.000000226 0.000000367 3 9 -0.000000633 0.000000129 -0.000000065 4 8 -0.000000104 0.000000099 -0.000000107 5 1 -0.000000064 -0.000000024 0.000000036 6 7 -0.000000602 0.000000443 -0.000000465 7 7 -0.000000762 0.000000420 -0.000000413 8 7 -0.000000446 0.000000364 -0.000000411 9 7 0.000000251 -0.000000047 0.000000048 10 7 0.000001184 -0.000000396 0.000000371 11 6 -0.000000810 0.000000402 -0.000000443 12 6 -0.000000457 0.000000363 -0.000000459 13 6 -0.000000312 0.000000301 -0.000000334 14 6 -0.000000226 0.000000102 -0.000000140 15 6 -0.000000500 0.000000012 0.000000029 16 6 -0.000000516 -0.000000065 0.000000170 17 6 -0.000000746 -0.000000146 0.000000273 18 6 -0.000000947 -0.000000119 0.000000299 19 6 -0.000000874 -0.000000045 0.000000182 20 6 -0.000000628 0.000000014 0.000000010 21 6 -0.000000096 0.000000086 -0.000000068 22 6 0.000000150 -0.000000034 -0.000000007 23 6 0.000000614 -0.000000079 0.000000029 24 6 0.000000542 -0.000000118 0.000000086 25 6 0.000000655 -0.000000170 0.000000130 26 6 0.000000930 -0.000000200 0.000000137 27 6 0.000001053 -0.000000287 0.000000192 28 6 0.000000932 -0.000000282 0.000000258 29 6 0.000000686 -0.000000240 0.000000233 30 6 0.000000542 -0.000000196 0.000000179 31 6 0.000001074 -0.000000346 0.000000317 32 1 -0.000001013 0.000000470 -0.000000470 33 1 -0.000000221 0.000000363 -0.000000440 34 1 -0.000000417 -0.000000062 0.000000129 35 1 -0.000001082 -0.000000217 0.000000409 36 1 -0.000000203 0.000000053 -0.000000036 37 1 0.000000816 -0.000000102 0.000000037 38 1 0.000001027 -0.000000179 0.000000111 39 1 0.000001267 -0.000000291 0.000000217 40 1 0.000000571 -0.000000263 0.000000278 41 1 0.000000337 -0.000000159 0.000000173 42 1 -0.000000418 0.000000323 -0.000000366 43 1 -0.000000129 0.000000355 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000448 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 0.000000015 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= 2.27D-11 DEPred=-4.12D-12 R=-5.52D+00 Trust test=-5.52D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00347 0.00406 0.00506 0.00934 Eigenvalues --- 0.01241 0.01501 0.01532 0.01715 0.01786 Eigenvalues --- 0.01814 0.01859 0.01945 0.02017 0.02062 Eigenvalues --- 0.02063 0.02067 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02222 Eigenvalues --- 0.02286 0.02307 0.02384 0.02482 0.02502 Eigenvalues --- 0.02551 0.03402 0.04402 0.04679 0.04907 Eigenvalues --- 0.05539 0.06189 0.06410 0.07255 0.07409 Eigenvalues --- 0.07872 0.08224 0.09442 0.12606 0.12911 Eigenvalues --- 0.15528 0.15630 0.15806 0.15966 0.15989 Eigenvalues --- 0.15996 0.16002 0.16007 0.16011 0.16128 Eigenvalues --- 0.16247 0.16653 0.18986 0.20533 0.22039 Eigenvalues --- 0.22536 0.22925 0.23229 0.23598 0.23780 Eigenvalues --- 0.23926 0.24228 0.24376 0.24794 0.24915 Eigenvalues --- 0.25081 0.25133 0.25272 0.25846 0.26074 Eigenvalues --- 0.27102 0.28208 0.32088 0.33273 0.34087 Eigenvalues --- 0.34411 0.34612 0.34950 0.35208 0.35314 Eigenvalues --- 0.35358 0.35378 0.35454 0.35536 0.35653 Eigenvalues --- 0.35818 0.35904 0.36310 0.36575 0.39581 Eigenvalues --- 0.40051 0.40497 0.40979 0.41736 0.42364 Eigenvalues --- 0.43371 0.43669 0.44561 0.45306 0.45502 Eigenvalues --- 0.46248 0.46528 0.46624 0.47014 0.48883 Eigenvalues --- 0.49182 0.51244 0.51507 0.52020 0.52141 Eigenvalues --- 0.53705 0.54170 0.54324 0.55472 0.56599 Eigenvalues --- 0.59834 0.65721 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.98258181D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.20155334D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77765 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D27 -3.08207 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0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12467 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D79 -3.06460 -0.00000 0.00000 -0.00007 -0.00007 -3.06467 D80 0.07643 -0.00000 0.00000 -0.00007 -0.00007 0.07636 D81 0.08935 -0.00000 0.00000 -0.00008 -0.00008 0.08927 D82 -3.05281 -0.00000 0.00000 -0.00008 -0.00008 -3.05288 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00306 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.377514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185029 5.343645 7.723421 2 9 0 -0.334115 7.422684 1.451701 3 9 0 2.955944 10.171522 4.811722 4 8 0 2.720131 5.928159 5.038286 5 1 0 1.770450 5.750522 5.006996 6 7 0 5.167105 6.083892 1.617363 7 7 0 4.921040 8.146146 2.518985 8 7 0 4.750319 7.190807 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100247 9.168824 15.948854 11 6 0 5.168072 7.431340 1.436418 12 6 0 4.896403 5.971349 2.903400 13 6 0 4.418110 7.541579 4.817748 14 6 0 2.919276 7.320714 5.137350 15 6 0 2.016688 8.106823 4.121853 16 6 0 1.203529 7.406181 3.225192 17 6 0 0.442689 8.112262 2.303931 18 6 0 0.410080 9.510500 2.297117 19 6 0 1.250224 10.170804 3.163113 20 6 0 2.055316 9.499663 4.037472 21 6 0 2.567858 7.838286 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744945 5.491775 9.352808 24 6 0 1.633888 6.832181 9.733938 25 6 0 1.264459 7.311062 11.075806 26 6 0 1.085396 6.428448 12.149879 27 6 0 0.734222 6.901973 13.404172 28 6 0 0.556932 8.277913 13.604453 29 6 0 0.736474 9.169578 12.537568 30 6 0 1.087172 8.685725 11.287560 31 6 0 0.194526 8.770008 14.897420 32 1 0 5.362260 7.900704 0.481598 33 1 0 4.796905 5.055727 3.467988 34 1 0 1.194191 6.323773 3.179586 35 1 0 -0.316593 10.017930 1.664576 36 1 0 2.580433 8.915162 6.605642 37 1 0 1.578760 4.609835 9.955993 38 1 0 1.225224 5.360684 12.018117 39 1 0 0.598207 6.214075 14.231545 40 1 0 0.599454 10.233998 12.694976 41 1 0 1.228014 9.367164 10.456100 42 1 0 4.677153 8.589145 4.958064 43 1 0 5.001288 6.923801 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835546 5.664207 5.639316 4.208877 4.810199 7 N 6.513518 5.411021 3.635986 4.013769 4.674979 8 N 5.307063 5.471805 3.732312 2.864479 3.653160 9 N 2.602384 7.635492 4.766102 4.205657 4.230724 10 N 9.354798 14.603806 11.592300 11.725909 11.615015 11 C 7.265220 5.502215 4.877990 4.607105 5.207495 12 C 5.565803 5.618907 5.004850 3.048895 3.774315 13 C 4.273231 5.824779 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044943 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827183 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865895 4.817617 20 C 5.556576 4.087717 1.364548 3.768189 3.882935 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775663 6.658183 4.204381 2.869040 2.961244 23 C 1.694261 8.395140 6.632346 4.444831 4.353583 24 C 2.561577 8.533298 6.093213 4.903706 4.851043 25 C 3.994580 9.756602 7.090987 6.362629 6.286634 26 C 4.688233 10.837644 8.447373 7.314193 7.207612 27 C 6.066644 12.011413 9.458129 8.653335 8.538863 28 C 6.771054 12.215349 9.308767 9.142210 9.043042 29 C 6.317602 11.273608 8.100533 8.407195 8.334781 30 C 5.007782 10.017957 6.901911 7.023116 6.966188 31 C 8.195629 13.523391 10.550402 10.566803 10.460465 32 H 8.311278 5.798128 5.449490 5.624515 6.164706 33 H 5.001350 5.999606 5.600546 2.745899 3.465647 34 H 4.752772 2.555174 4.535727 2.437164 2.000029 35 H 8.050879 2.604021 4.542864 6.109815 5.808467 36 H 3.763179 6.106160 2.222070 3.376138 3.636852 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878075 8.835818 7.160644 7.043086 39 H 6.755097 12.870679 10.485866 9.439297 9.310282 40 H 7.151641 11.626963 8.228162 9.036727 8.976516 41 H 4.957027 9.343470 5.957494 6.588314 6.562551 42 H 4.938740 6.226397 2.342625 3.304120 4.063138 43 H 3.917392 6.719471 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376363 15 C 4.504425 3.317528 2.957899 4.649029 12.061809 16 C 4.476996 3.855667 3.561108 5.577345 12.911170 17 C 5.187078 4.483640 4.554392 6.619286 13.696534 18 C 5.901949 4.717992 5.056895 6.860352 13.665544 19 C 5.868062 4.241348 4.606464 6.137780 12.895849 20 C 5.216095 3.514283 3.595374 5.044397 12.109374 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479321 7.989643 6.829192 2.306809 7.773883 24 C 8.883825 8.036630 7.014011 1.343305 6.862384 25 C 10.305277 9.342758 8.376040 2.437984 5.390761 26 C 11.301016 10.507938 9.461372 3.719366 4.831937 27 C 12.619373 11.728798 10.727926 4.859968 3.508612 28 C 13.029112 11.914294 11.030203 5.061411 2.592648 29 C 12.182070 10.905503 10.120228 4.214062 3.512404 30 C 10.813330 9.585280 8.770163 2.828961 4.834357 31 C 14.432660 13.264795 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452450 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275761 4.200814 3.671066 5.784936 13.146258 35 H 6.749061 5.627289 6.073852 7.770424 14.311128 36 H 6.292050 4.771854 4.192077 2.556544 9.723477 37 H 9.196837 8.887374 7.675362 3.343945 7.714780 38 H 11.146172 10.566521 9.434398 4.079141 5.631119 39 H 13.416757 12.633441 11.584848 5.824415 3.488199 40 H 12.680707 11.251045 10.571926 4.851564 3.494553 41 H 10.218590 8.838954 8.129028 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998210 43 H 3.981588 3.228274 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195123 3.786506 2.563318 1.569671 0.000000 16 C 4.349476 3.974872 3.589999 2.570494 1.398616 17 C 4.852368 4.977795 4.738030 3.845556 2.404651 18 C 5.263288 5.746326 5.127820 4.377002 2.807340 19 C 5.082880 5.567539 4.436907 3.847903 2.401389 20 C 4.553316 4.669785 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840189 7.194202 5.649272 4.742800 5.854503 24 C 9.038711 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164719 7.039641 26 C 11.508792 10.011498 8.130571 7.303069 8.254299 27 C 12.773660 11.333844 9.365191 8.560967 9.447636 28 C 13.039953 11.775559 9.625854 8.842439 9.595825 29 C 12.078744 10.970454 8.706345 7.933860 8.578616 30 C 10.736490 9.600636 7.366321 6.560864 7.248896 31 C 14.412729 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179274 34 H 4.478512 3.729189 3.815793 2.793323 2.177989 35 H 6.068282 6.714523 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672158 37 H 9.665775 7.911987 6.561904 5.689039 6.816003 38 H 11.480680 9.845229 8.172890 7.352311 8.397540 39 H 13.641139 12.118592 10.245658 9.450735 10.382700 40 H 12.469254 11.511251 9.158710 8.425349 8.946053 41 H 10.031258 9.057147 6.730563 5.944528 6.506393 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669099 6.088614 5.470654 4.288917 23 C 6.442496 7.632135 8.228899 7.774985 6.664255 24 C 6.548164 7.632992 7.998587 7.380335 6.304189 25 C 7.851426 8.846639 9.090262 8.413622 7.413068 26 C 8.978862 10.009546 10.345628 9.736240 8.728360 27 C 10.202260 11.169832 11.413858 10.762472 9.809606 28 C 10.435854 11.302313 11.375266 10.634156 9.760377 29 C 9.489365 10.292305 10.251321 9.441758 8.608132 30 C 8.164101 9.024955 9.053550 8.260671 7.359591 31 C 11.794872 12.613096 12.623883 11.864683 11.042347 32 H 5.006685 5.250508 5.514675 5.408578 5.112415 33 H 4.300690 5.445791 6.360832 6.231847 5.252541 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870248 4.860889 3.898346 2.685682 37 H 7.298221 8.491861 9.167371 8.784961 7.691971 38 H 9.027738 10.126646 10.601097 10.077151 9.028339 39 H 11.087260 12.078712 12.382745 11.772469 10.809135 40 H 9.901427 10.606609 10.424720 9.554262 8.809720 41 H 7.492134 8.285492 8.201131 7.337165 6.473081 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456111 5.696083 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032890 4.736464 3.022577 2.510103 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798116 29 C 6.472065 5.546778 4.968495 3.758872 2.422725 30 C 5.106520 4.161944 3.791735 2.479570 1.402130 31 C 8.800405 7.748985 6.625205 5.699867 4.228240 32 H 6.612634 7.825941 9.878576 10.032362 11.374396 33 H 4.663704 5.293826 6.643470 7.240345 8.685828 34 H 3.877742 4.602081 6.253336 6.588729 7.958013 35 H 6.017130 7.071349 9.156687 8.892017 9.919582 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218789 4.854340 2.718670 2.747686 2.166441 39 H 8.166395 6.883478 5.063477 4.656518 3.406753 40 H 6.950461 6.186648 5.913621 4.627111 3.406978 41 H 4.470585 3.766928 4.062402 2.666906 2.147770 42 H 2.704137 3.906509 6.124158 5.929364 7.120866 43 H 2.774188 3.498325 5.239635 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514307 13.762598 13.980085 12.975143 11.647379 33 H 9.541221 10.892280 11.450230 10.754912 9.385345 34 H 8.971564 10.251246 10.625564 9.791830 8.445681 35 H 11.171013 12.191452 12.097577 10.956760 9.815658 36 H 6.257592 7.326762 7.313276 6.217126 4.919637 37 H 2.892041 4.225764 5.273537 5.307093 4.315972 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324154 9.472592 9.582960 8.562402 7.277349 43 H 7.728072 8.977320 9.336689 8.525117 7.200916 31 32 33 34 35 31 C 0.000000 32 H 15.338744 0.000000 33 H 12.868943 4.163177 0.000000 34 H 12.012120 5.209476 3.830230 0.000000 35 H 13.301380 6.175067 7.350076 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513848 5.832922 37 H 6.606122 10.719554 7.255996 7.000369 10.079060 38 H 4.579980 12.516310 9.271171 8.890901 11.457004 39 H 2.671917 14.649299 11.611416 11.068560 13.161872 40 H 2.675443 13.315223 11.382899 10.304670 11.070481 41 H 4.598915 10.896475 8.953166 7.887397 8.949871 42 H 10.904928 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772045 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615572 2.222862 0.000000 39 H 8.329435 4.670698 2.453709 0.000000 40 H 6.537859 6.331846 4.959729 4.303583 0.000000 41 H 4.106016 4.796385 4.300207 4.959094 2.481745 42 H 2.686454 7.100298 8.496065 10.405585 8.899044 43 H 3.321997 6.072245 7.688432 9.799444 9.056351 41 42 43 41 H 0.000000 42 H 6.536840 0.000000 43 H 6.686769 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437931964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000066 -0.000039 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1975. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1975. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2495 1740. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000000048 -0.000000052 2 9 -0.000000787 -0.000000193 0.000000401 3 9 -0.000000580 0.000000125 -0.000000092 4 8 -0.000000171 0.000000011 -0.000000109 5 1 0.000000027 0.000000001 0.000000046 6 7 -0.000000665 0.000000386 -0.000000439 7 7 -0.000000720 0.000000364 -0.000000445 8 7 -0.000000525 0.000000326 -0.000000336 9 7 0.000000283 -0.000000098 0.000000006 10 7 0.000001173 -0.000000393 0.000000388 11 6 -0.000000784 0.000000507 -0.000000481 12 6 -0.000000356 0.000000368 -0.000000488 13 6 -0.000000312 0.000000275 -0.000000339 14 6 -0.000000165 0.000000186 -0.000000091 15 6 -0.000000471 0.000000094 0.000000066 16 6 -0.000000586 -0.000000047 0.000000091 17 6 -0.000000806 -0.000000226 0.000000218 18 6 -0.000000905 -0.000000140 0.000000275 19 6 -0.000000782 -0.000000022 0.000000232 20 6 -0.000000796 0.000000015 0.000000039 21 6 -0.000000118 -0.000000002 -0.000000064 22 6 0.000000155 0.000000092 -0.000000013 23 6 0.000000617 -0.000000064 0.000000064 24 6 0.000000478 -0.000000106 0.000000068 25 6 0.000000676 -0.000000175 0.000000151 26 6 0.000000944 -0.000000213 0.000000127 27 6 0.000001091 -0.000000282 0.000000240 28 6 0.000000932 -0.000000290 0.000000252 29 6 0.000000643 -0.000000224 0.000000197 30 6 0.000000528 -0.000000187 0.000000186 31 6 0.000001078 -0.000000347 0.000000312 32 1 -0.000001014 0.000000470 -0.000000482 33 1 -0.000000226 0.000000386 -0.000000430 34 1 -0.000000415 -0.000000044 0.000000137 35 1 -0.000001102 -0.000000222 0.000000410 36 1 -0.000000185 0.000000050 -0.000000069 37 1 0.000000815 -0.000000118 0.000000048 38 1 0.000001050 -0.000000171 0.000000120 39 1 0.000001282 -0.000000283 0.000000218 40 1 0.000000554 -0.000000280 0.000000275 41 1 0.000000309 -0.000000170 0.000000168 42 1 -0.000000402 0.000000316 -0.000000369 43 1 -0.000000158 0.000000372 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000029 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 1.46D-11 DEPred=-9.38D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00075 0.00343 0.00408 0.00507 0.00926 Eigenvalues --- 0.01238 0.01502 0.01532 0.01715 0.01786 Eigenvalues --- 0.01814 0.01868 0.01931 0.02017 0.02061 Eigenvalues --- 0.02063 0.02079 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02200 0.02207 0.02243 Eigenvalues --- 0.02286 0.02307 0.02384 0.02481 0.02502 Eigenvalues --- 0.02551 0.03415 0.04403 0.04678 0.04910 Eigenvalues --- 0.05536 0.06179 0.06405 0.07252 0.07399 Eigenvalues --- 0.07872 0.08222 0.09435 0.12586 0.12913 Eigenvalues --- 0.15523 0.15630 0.15793 0.15965 0.15990 Eigenvalues --- 0.15994 0.16002 0.16007 0.16011 0.16127 Eigenvalues --- 0.16242 0.16697 0.18987 0.20489 0.22038 Eigenvalues --- 0.22537 0.22918 0.23219 0.23597 0.23773 Eigenvalues --- 0.23925 0.24233 0.24379 0.24780 0.24914 Eigenvalues --- 0.25079 0.25139 0.25283 0.25846 0.26074 Eigenvalues --- 0.27074 0.28197 0.32095 0.33273 0.34059 Eigenvalues --- 0.34403 0.34616 0.34949 0.35206 0.35313 Eigenvalues --- 0.35357 0.35377 0.35454 0.35537 0.35651 Eigenvalues --- 0.35815 0.35905 0.36284 0.36569 0.39557 Eigenvalues --- 0.40039 0.40492 0.40965 0.41736 0.42364 Eigenvalues --- 0.43373 0.43680 0.44542 0.45298 0.45505 Eigenvalues --- 0.46246 0.46524 0.46622 0.47020 0.48886 Eigenvalues --- 0.49163 0.51276 0.51491 0.51981 0.52137 Eigenvalues --- 0.53715 0.54093 0.54327 0.55454 0.56595 Eigenvalues --- 0.59826 0.65657 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.73692217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39542 0.60458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 -0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 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0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 0.00000 2.05018 R33 2.64175 -0.00000 -0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R35 2.78144 0.00000 -0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 -0.00000 0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 0.00000 2.05019 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 -0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 A1 1.55383 0.00000 -0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A5 1.91508 -0.00000 -0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 -0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 -0.00000 0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 -0.00000 0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 -0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 -0.00000 0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 -0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 -0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 -0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 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-0.00570 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.406737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185018 5.343645 7.723418 2 9 0 -0.334117 7.422710 1.451700 3 9 0 2.955962 10.171521 4.811724 4 8 0 2.720121 5.928159 5.038283 5 1 0 1.770439 5.750528 5.006994 6 7 0 5.167101 6.083878 1.617365 7 7 0 4.921044 8.146133 2.518986 8 7 0 4.750318 7.190794 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168820 15.948855 11 6 0 5.168073 7.431325 1.436419 12 6 0 4.896397 5.971336 2.903401 13 6 0 4.418110 7.541569 4.817749 14 6 0 2.919274 7.320713 5.137350 15 6 0 2.016691 8.106829 4.121853 16 6 0 1.203528 7.406194 3.225192 17 6 0 0.442692 8.112281 2.303931 18 6 0 0.410093 9.510519 2.297119 19 6 0 1.250242 10.170817 3.163115 20 6 0 2.055329 9.499669 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204850 7.114839 7.599079 23 6 0 1.744936 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085447 6.428452 12.149891 27 6 0 0.734272 6.901976 13.404184 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736422 9.169573 12.537556 30 6 0 1.087122 8.685721 11.287549 31 6 0 0.194523 8.770005 14.897420 32 1 0 5.362264 7.900688 0.481600 33 1 0 4.796895 5.055715 3.467990 34 1 0 1.194182 6.323786 3.179584 35 1 0 -0.316576 10.017955 1.664578 36 1 0 2.580439 8.915162 6.605642 37 1 0 1.578745 4.609836 9.955990 38 1 0 1.225318 5.360693 12.018137 39 1 0 0.598297 6.214081 14.231566 40 1 0 0.599363 10.233989 12.694956 41 1 0 1.227925 9.367156 10.456079 42 1 0 4.677159 8.589133 4.958065 43 1 0 5.001283 6.923786 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208876 4.810200 7 N 6.513516 5.411021 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766103 4.205658 4.230723 10 N 9.354797 14.603803 11.592304 11.725909 11.615013 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565800 5.618914 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632347 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994580 9.756603 7.090989 6.362629 6.286633 26 C 4.688233 10.837665 8.447371 7.314193 7.207619 27 C 6.066643 12.011431 9.458128 8.653335 8.538868 28 C 6.771053 12.215348 9.308769 9.142209 9.043040 29 C 6.317601 11.273588 8.100539 8.407194 8.334772 30 C 5.007782 10.017935 6.901917 7.023116 6.966179 31 C 8.195628 13.523389 10.550405 10.566802 10.460463 32 H 8.311275 5.798130 5.449491 5.624513 6.164705 33 H 5.001347 5.999614 5.600548 2.745901 3.465651 34 H 4.752773 2.555174 4.535727 2.437164 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636851 37 H 2.427019 9.159380 7.700164 5.217716 5.082370 38 H 4.400674 10.878113 8.835813 7.160644 7.043100 39 H 6.755097 12.870709 10.485863 9.439298 9.310291 40 H 7.151640 11.626928 8.228171 9.036726 8.976503 41 H 4.957026 9.343430 5.957504 6.588313 6.562534 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917388 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061809 16 C 4.477001 3.855666 3.561110 5.577344 12.911169 17 C 5.187084 4.483640 4.554395 6.619285 13.696533 18 C 5.901954 4.717992 5.056897 6.860352 13.665544 19 C 5.868066 4.241348 4.606465 6.137780 12.895851 20 C 5.216099 3.514283 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014009 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390761 26 C 11.301006 10.507928 9.461361 3.719365 4.831937 27 C 12.619365 11.728790 10.727916 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182077 10.905514 10.120239 4.214064 3.512404 30 C 10.813338 9.585291 8.770174 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275766 4.200814 3.671068 5.784935 13.146256 35 H 6.749067 5.627290 6.073854 7.770423 14.311128 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196835 8.887372 7.675360 3.343945 7.714777 38 H 11.146153 10.566501 9.434376 4.079138 5.631119 39 H 13.416743 12.633427 11.584833 5.824414 3.488199 40 H 12.680721 11.251063 10.571943 4.851566 3.494553 41 H 10.218605 8.838975 8.129049 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195124 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553318 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840186 7.194199 5.649270 4.742800 5.854504 24 C 9.038709 7.618481 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011556 6.164720 7.039641 26 C 11.508782 10.011487 8.130558 7.303067 8.254305 27 C 12.773652 11.333835 9.365180 8.560965 9.447642 28 C 13.039954 11.775558 9.625855 8.842439 9.595826 29 C 12.078753 10.970462 8.706356 7.933863 8.578611 30 C 10.736500 9.600645 7.366334 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729195 3.815794 2.793323 2.177989 35 H 6.068285 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816004 38 H 11.480662 9.845208 8.172866 7.352306 8.397549 39 H 13.641126 12.118577 10.245640 9.450732 10.382708 40 H 12.469270 11.511266 9.158730 8.425353 8.946045 41 H 10.031275 9.057164 6.730588 5.944533 6.506381 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442498 7.632138 8.228902 7.774987 6.664256 24 C 6.548165 7.632994 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090263 8.413624 7.413069 26 C 8.978874 10.009562 10.345644 9.736251 8.728365 27 C 10.202270 11.169847 11.413872 10.762483 9.809611 28 C 10.435854 11.302313 11.375266 10.634158 9.760379 29 C 9.489353 10.292290 10.251307 9.441750 8.608129 30 C 8.164088 9.024938 9.053534 8.260662 7.359587 31 C 11.794871 12.613095 12.623883 11.864684 11.042348 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300697 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491864 9.167374 8.784963 7.691972 38 H 9.027759 10.126675 10.601125 10.077169 9.028346 39 H 11.087277 12.078736 12.382768 11.772485 10.809142 40 H 9.901408 10.606582 10.424694 9.554246 8.809714 41 H 7.492109 8.285458 8.201099 7.337145 6.473072 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663705 5.293825 6.643467 7.240342 8.685825 34 H 3.877741 4.602081 6.253338 6.588729 7.958012 35 H 6.017130 7.071349 9.156690 8.892019 9.919583 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854337 2.718672 2.747686 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406978 41 H 4.470591 3.766930 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929363 7.120866 43 H 2.774187 3.498323 5.239631 5.405989 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514298 13.762591 13.980086 12.975152 11.647388 33 H 9.541208 10.892269 11.450228 10.754919 9.385353 34 H 8.971576 10.251256 10.625562 9.791817 8.445666 35 H 11.171033 12.191470 12.097577 10.956742 9.815639 36 H 6.257589 7.326760 7.313277 6.217131 4.919643 37 H 2.892042 4.225764 5.273534 5.307088 4.315968 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324139 9.472580 9.582962 8.562418 7.277366 43 H 7.728051 8.977303 9.336688 8.525132 7.200933 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830238 0.000000 35 H 13.301380 6.175069 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255993 7.000370 10.079062 38 H 4.579980 12.516293 9.271148 8.890924 11.457037 39 H 2.671917 14.649287 11.611399 11.068578 13.161900 40 H 2.675443 13.315239 11.382912 10.304649 11.070449 41 H 4.598915 10.896492 8.953182 7.887371 8.949833 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710536 5.131029 2.772043 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615565 2.222869 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537867 6.331841 4.959730 4.303584 0.000000 41 H 4.106027 4.796379 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496037 10.405566 8.899070 43 H 3.321997 6.072242 7.688395 9.799417 9.056378 41 42 43 41 H 0.000000 42 H 6.536872 0.000000 43 H 6.686803 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436871948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2552 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1737 545. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000385 -0.000000013 -0.000000020 2 9 -0.000000808 -0.000000218 0.000000377 3 9 -0.000000581 0.000000158 -0.000000049 4 8 -0.000000083 0.000000102 -0.000000107 5 1 -0.000000078 -0.000000024 0.000000033 6 7 -0.000000627 0.000000445 -0.000000495 7 7 -0.000000726 0.000000375 -0.000000407 8 7 -0.000000484 0.000000373 -0.000000391 9 7 0.000000265 -0.000000044 0.000000041 10 7 0.000001187 -0.000000398 0.000000363 11 6 -0.000000810 0.000000422 -0.000000458 12 6 -0.000000407 0.000000384 -0.000000439 13 6 -0.000000326 0.000000295 -0.000000347 14 6 -0.000000232 0.000000132 -0.000000142 15 6 -0.000000487 -0.000000031 0.000000029 16 6 -0.000000525 -0.000000050 0.000000153 17 6 -0.000000746 -0.000000086 0.000000278 18 6 -0.000000926 -0.000000149 0.000000303 19 6 -0.000000921 -0.000000055 0.000000120 20 6 -0.000000693 -0.000000008 0.000000033 21 6 -0.000000090 0.000000048 -0.000000072 22 6 0.000000155 -0.000000011 0.000000000 23 6 0.000000621 -0.000000091 0.000000030 24 6 0.000000518 -0.000000125 0.000000066 25 6 0.000000662 -0.000000170 0.000000139 26 6 0.000000926 -0.000000206 0.000000147 27 6 0.000001057 -0.000000255 0.000000207 28 6 0.000000931 -0.000000288 0.000000267 29 6 0.000000672 -0.000000248 0.000000255 30 6 0.000000543 -0.000000188 0.000000174 31 6 0.000001074 -0.000000353 0.000000301 32 1 -0.000001013 0.000000469 -0.000000478 33 1 -0.000000224 0.000000353 -0.000000430 34 1 -0.000000417 -0.000000055 0.000000129 35 1 -0.000001066 -0.000000228 0.000000426 36 1 -0.000000204 0.000000063 -0.000000041 37 1 0.000000816 -0.000000105 0.000000041 38 1 0.000001032 -0.000000182 0.000000109 39 1 0.000001267 -0.000000289 0.000000214 40 1 0.000000571 -0.000000266 0.000000276 41 1 0.000000334 -0.000000158 0.000000165 42 1 -0.000000412 0.000000324 -0.000000367 43 1 -0.000000129 0.000000353 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000448 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 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -2.73D-12 DEPred=-1.41D-11 R= 1.94D-01 Trust test= 1.94D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00071 0.00341 0.00408 0.00506 0.00931 Eigenvalues --- 0.01243 0.01501 0.01531 0.01716 0.01786 Eigenvalues --- 0.01814 0.01857 0.01952 0.02017 0.02062 Eigenvalues --- 0.02063 0.02065 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02223 Eigenvalues --- 0.02287 0.02308 0.02385 0.02482 0.02502 Eigenvalues --- 0.02555 0.03404 0.04422 0.04679 0.04912 Eigenvalues --- 0.05536 0.06187 0.06415 0.07257 0.07421 Eigenvalues --- 0.07882 0.08225 0.09446 0.12606 0.12914 Eigenvalues --- 0.15534 0.15629 0.15812 0.15966 0.15989 Eigenvalues --- 0.15994 0.16002 0.16007 0.16012 0.16130 Eigenvalues --- 0.16235 0.16654 0.18990 0.20542 0.22040 Eigenvalues --- 0.22533 0.22930 0.23236 0.23593 0.23764 Eigenvalues --- 0.23927 0.24239 0.24380 0.24793 0.24913 Eigenvalues --- 0.25080 0.25141 0.25287 0.25845 0.26045 Eigenvalues --- 0.27113 0.28212 0.32096 0.33283 0.34090 Eigenvalues --- 0.34414 0.34613 0.34950 0.35208 0.35314 Eigenvalues --- 0.35358 0.35377 0.35454 0.35537 0.35656 Eigenvalues --- 0.35821 0.35904 0.36307 0.36576 0.39582 Eigenvalues --- 0.40054 0.40523 0.40979 0.41739 0.42365 Eigenvalues --- 0.43348 0.43657 0.44574 0.45310 0.45501 Eigenvalues --- 0.46237 0.46524 0.46627 0.46996 0.48888 Eigenvalues --- 0.49190 0.51260 0.51528 0.52021 0.52142 Eigenvalues --- 0.53723 0.54071 0.54331 0.55452 0.56599 Eigenvalues --- 0.59846 0.65730 1.26370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.73769201D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.70715 0.29285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 -0.00000 0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 -0.00000 0.00000 1.82672 R6 2.66490 -0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 -0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 -0.00000 0.00000 2.06594 R21 2.96625 -0.00000 -0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 0.00000 -0.00000 2.64300 R24 2.63792 0.00000 -0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 -0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 -0.00000 0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 -0.00000 0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 -0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 -0.00000 0.00000 2.04976 R46 2.04887 0.00000 -0.00000 0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 -0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 -0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 -0.00000 0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 -0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 -0.00000 0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 -0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.896992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185022 5.343644 7.723419 2 9 0 -0.334118 7.422703 1.451703 3 9 0 2.955958 10.171522 4.811724 4 8 0 2.720125 5.928159 5.038284 5 1 0 1.770443 5.750526 5.006995 6 7 0 5.167103 6.083881 1.617364 7 7 0 4.921042 8.146136 2.518985 8 7 0 4.750318 7.190798 3.460534 9 7 0 1.882937 7.714797 8.752391 10 7 0 -0.100250 9.168822 15.948854 11 6 0 5.168072 7.431328 1.436418 12 6 0 4.896400 5.971339 2.903401 13 6 0 4.418110 7.541572 4.817748 14 6 0 2.919276 7.320714 5.137350 15 6 0 2.016691 8.106827 4.121854 16 6 0 1.203528 7.406190 3.225193 17 6 0 0.442690 8.112276 2.303932 18 6 0 0.410088 9.510514 2.297120 19 6 0 1.250236 10.170814 3.163116 20 6 0 2.055325 9.499668 4.037473 21 6 0 2.567859 7.838285 6.474456 22 6 0 2.204851 7.114838 7.599079 23 6 0 1.744939 5.491775 9.352806 24 6 0 1.633886 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085431 6.428451 12.149887 27 6 0 0.734257 6.901976 13.404180 28 6 0 0.556930 8.277912 13.604452 29 6 0 0.736437 9.169574 12.537559 30 6 0 1.087137 8.685722 11.287552 31 6 0 0.194523 8.770006 14.897420 32 1 0 5.362262 7.900691 0.481598 33 1 0 4.796900 5.055718 3.467990 34 1 0 1.194184 6.323782 3.179586 35 1 0 -0.316582 10.017948 1.664580 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578750 4.609836 9.955991 38 1 0 1.225290 5.360690 12.018131 39 1 0 0.598270 6.214079 14.231559 40 1 0 0.599389 10.233992 12.694961 41 1 0 1.227951 9.367158 10.456085 42 1 0 4.677158 8.589136 4.958064 43 1 0 5.001285 6.923791 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664214 5.639317 4.208876 4.810199 7 N 6.513517 5.411022 3.635986 4.013767 4.674978 8 N 5.307062 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635490 4.766102 4.205658 4.230723 10 N 9.354797 14.603802 11.592303 11.725909 11.615013 11 C 7.265218 5.502218 4.877991 4.607103 5.207494 12 C 5.565801 5.618914 5.004852 3.048895 3.774317 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044944 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175375 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706098 3.604334 2.372213 4.865896 4.817619 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395141 6.632347 4.444831 4.353582 24 C 2.561577 8.533298 6.093214 4.903706 4.851042 25 C 3.994580 9.756601 7.090988 6.362630 6.286633 26 C 4.688233 10.837657 8.447371 7.314193 7.207616 27 C 6.066644 12.011424 9.458128 8.653335 8.538866 28 C 6.771053 12.215346 9.308768 9.142210 9.043040 29 C 6.317601 11.273591 8.100537 8.407195 8.334774 30 C 5.007782 10.017939 6.901916 7.023116 6.966181 31 C 8.195628 13.523387 10.550404 10.566803 10.460463 32 H 8.311276 5.798130 5.449492 5.624513 6.164705 33 H 5.001348 5.999615 5.600548 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217716 5.082370 38 H 4.400674 10.878100 8.835814 7.160644 7.043096 39 H 6.755097 12.870698 10.485864 9.439298 9.310288 40 H 7.151640 11.626936 8.228168 9.036726 8.976506 41 H 4.957027 9.343440 5.957501 6.588313 6.562538 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917390 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504429 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911168 17 C 5.187084 4.483641 4.554395 6.619284 13.696531 18 C 5.901955 4.717993 5.056898 6.860350 13.665542 19 C 5.868067 4.241349 4.606466 6.137779 12.895848 20 C 5.216099 3.514284 3.595376 5.044396 12.109374 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989642 6.829191 2.306809 7.773882 24 C 8.883824 8.036630 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390761 26 C 11.301009 10.507932 9.461365 3.719365 4.831937 27 C 12.619367 11.728793 10.727920 4.859967 3.508612 28 C 13.029112 11.914295 11.030204 5.061412 2.592648 29 C 12.182075 10.905511 10.120236 4.214063 3.512404 30 C 10.813336 9.585288 8.770171 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275766 4.200814 3.671068 5.784934 13.146255 35 H 6.749068 5.627291 6.073855 7.770422 14.311125 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887373 7.675361 3.343945 7.714778 38 H 11.146158 10.566507 9.434383 4.079139 5.631119 39 H 13.416747 12.633432 11.584838 5.824414 3.488199 40 H 12.680717 11.251059 10.571938 4.851566 3.494553 41 H 10.218601 8.838969 8.129043 2.462087 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570559 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746332 5.127820 4.377002 2.807340 19 C 5.082883 5.567544 4.436907 3.847904 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649271 4.742800 5.854503 24 C 9.038710 7.618482 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011557 6.164720 7.039641 26 C 11.508785 10.011490 8.130563 7.303068 8.254303 27 C 12.773655 11.333838 9.365184 8.560966 9.447639 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078751 10.970460 8.706353 7.933862 8.578612 30 C 10.736497 9.600643 7.366330 6.560866 7.248891 31 C 14.412731 13.183196 10.997614 10.236390 10.948649 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480668 9.845214 8.172874 7.352308 8.397546 39 H 13.641130 12.118582 10.245646 9.450733 10.382705 40 H 12.469265 11.511262 9.158725 8.425352 8.946046 41 H 10.031270 9.057159 6.730581 5.944532 6.506384 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993621 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442496 7.632136 8.228900 7.774986 6.664256 24 C 6.548164 7.632992 7.998587 7.380335 6.304189 25 C 7.851425 8.846638 9.090261 8.413622 7.413068 26 C 8.978869 10.009556 10.345637 9.736247 8.728363 27 C 10.202266 11.169841 11.413866 10.762478 9.809608 28 C 10.435853 11.302311 11.375264 10.634156 9.760377 29 C 9.489355 10.292292 10.251309 9.441751 8.608129 30 C 8.164091 9.024941 9.053537 8.260663 7.359588 31 C 11.794870 12.613093 12.623881 11.864682 11.042347 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300697 5.445799 6.360838 6.231852 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298221 8.491862 9.167372 8.784961 7.691971 38 H 9.027752 10.126665 10.601115 10.077163 9.028344 39 H 11.087271 12.078727 12.382760 11.772479 10.809139 40 H 9.901412 10.606588 10.424699 9.554249 8.809715 41 H 7.492115 8.285466 8.201107 7.337149 6.473073 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106523 4.161945 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878574 10.032362 11.374396 33 H 4.663705 5.293826 6.643468 7.240343 8.685826 34 H 3.877741 4.602080 6.253337 6.588728 7.958011 35 H 6.017129 7.071347 9.156688 8.892017 9.919580 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218786 4.854338 2.718672 2.747686 2.166441 39 H 8.166393 6.883477 5.063478 4.656518 3.406753 40 H 6.950465 6.186650 5.913620 4.627111 3.406978 41 H 4.470590 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906510 6.124158 5.929364 7.120867 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514301 13.762594 13.980086 12.975150 11.647386 33 H 9.541212 10.892273 11.450229 10.754917 9.385351 34 H 8.971571 10.251252 10.625562 9.791819 8.445669 35 H 11.171025 12.191462 12.097574 10.956745 9.815642 36 H 6.257590 7.326761 7.313277 6.217130 4.919641 37 H 2.892042 4.225764 5.273535 5.307089 4.315969 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324144 9.472585 9.582963 8.562414 7.277362 43 H 7.728058 8.977309 9.336689 8.525128 7.200928 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012117 5.209477 3.830238 0.000000 35 H 13.301377 6.175070 7.350083 4.269019 0.000000 36 H 8.629440 6.802324 5.445445 4.513846 5.832920 37 H 6.606120 10.719552 7.255994 7.000369 10.079060 38 H 4.579980 12.516299 9.271155 8.890917 11.457026 39 H 2.671917 14.649291 11.611405 11.068571 13.161890 40 H 2.675443 13.315235 11.382909 10.304654 11.070455 41 H 4.598915 10.896487 8.953177 7.887377 8.949841 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710536 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615567 2.222867 0.000000 39 H 8.329433 4.670699 2.453710 0.000000 40 H 6.537865 6.331843 4.959730 4.303584 0.000000 41 H 4.106024 4.796381 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496046 10.405573 8.899063 43 H 3.321997 6.072244 7.688407 9.799426 9.056371 41 42 43 41 H 0.000000 42 H 6.536863 0.000000 43 H 6.686793 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436836731 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2913 228. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3206 998. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000000004 -0.000000026 2 9 -0.000000808 -0.000000217 0.000000374 3 9 -0.000000659 0.000000099 -0.000000103 4 8 -0.000000095 0.000000081 -0.000000111 5 1 -0.000000064 -0.000000012 0.000000033 6 7 -0.000000611 0.000000420 -0.000000449 7 7 -0.000000747 0.000000416 -0.000000418 8 7 -0.000000460 0.000000335 -0.000000402 9 7 0.000000260 -0.000000078 0.000000062 10 7 0.000001181 -0.000000395 0.000000374 11 6 -0.000000813 0.000000437 -0.000000454 12 6 -0.000000442 0.000000369 -0.000000452 13 6 -0.000000296 0.000000297 -0.000000335 14 6 -0.000000242 0.000000092 -0.000000099 15 6 -0.000000467 0.000000061 0.000000046 16 6 -0.000000551 -0.000000076 0.000000129 17 6 -0.000000782 -0.000000196 0.000000254 18 6 -0.000000944 -0.000000151 0.000000273 19 6 -0.000000823 0.000000002 0.000000236 20 6 -0.000000617 0.000000047 0.000000049 21 6 -0.000000102 0.000000058 -0.000000038 22 6 0.000000163 -0.000000008 -0.000000026 23 6 0.000000616 -0.000000064 0.000000022 24 6 0.000000525 -0.000000101 0.000000065 25 6 0.000000666 -0.000000167 0.000000124 26 6 0.000000936 -0.000000198 0.000000145 27 6 0.000001068 -0.000000247 0.000000210 28 6 0.000000933 -0.000000282 0.000000253 29 6 0.000000662 -0.000000262 0.000000245 30 6 0.000000527 -0.000000192 0.000000190 31 6 0.000001082 -0.000000360 0.000000283 32 1 -0.000001010 0.000000473 -0.000000483 33 1 -0.000000223 0.000000369 -0.000000441 34 1 -0.000000416 -0.000000068 0.000000130 35 1 -0.000001100 -0.000000203 0.000000392 36 1 -0.000000201 0.000000050 -0.000000047 37 1 0.000000815 -0.000000104 0.000000039 38 1 0.000001042 -0.000000181 0.000000112 39 1 0.000001278 -0.000000288 0.000000213 40 1 0.000000562 -0.000000276 0.000000272 41 1 0.000000323 -0.000000164 0.000000169 42 1 -0.000000417 0.000000328 -0.000000368 43 1 -0.000000137 0.000000358 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000448 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 0.000000012 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= -1.59D-11 DEPred=-1.90D-12 R= 8.39D+00 Trust test= 8.39D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00072 0.00351 0.00408 0.00505 0.00921 Eigenvalues --- 0.01239 0.01502 0.01532 0.01715 0.01786 Eigenvalues --- 0.01814 0.01866 0.01932 0.02017 0.02061 Eigenvalues --- 0.02063 0.02077 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02176 0.02200 0.02207 0.02236 Eigenvalues --- 0.02286 0.02308 0.02386 0.02481 0.02502 Eigenvalues --- 0.02553 0.03404 0.04430 0.04679 0.04916 Eigenvalues --- 0.05534 0.06188 0.06405 0.07255 0.07417 Eigenvalues --- 0.07882 0.08220 0.09438 0.12587 0.12925 Eigenvalues --- 0.15527 0.15628 0.15791 0.15964 0.15990 Eigenvalues --- 0.15993 0.16002 0.16007 0.16013 0.16128 Eigenvalues --- 0.16230 0.16688 0.18993 0.20505 0.22039 Eigenvalues --- 0.22542 0.22919 0.23225 0.23590 0.23766 Eigenvalues --- 0.23921 0.24243 0.24385 0.24777 0.24913 Eigenvalues --- 0.25079 0.25143 0.25293 0.25844 0.26039 Eigenvalues --- 0.27079 0.28214 0.32109 0.33277 0.34062 Eigenvalues --- 0.34410 0.34613 0.34950 0.35207 0.35314 Eigenvalues --- 0.35357 0.35379 0.35455 0.35538 0.35651 Eigenvalues --- 0.35821 0.35905 0.36292 0.36578 0.39563 Eigenvalues --- 0.40080 0.40521 0.40975 0.41745 0.42365 Eigenvalues --- 0.43362 0.43687 0.44540 0.45295 0.45495 Eigenvalues --- 0.46238 0.46528 0.46625 0.47020 0.48880 Eigenvalues --- 0.49202 0.51296 0.51488 0.51994 0.52138 Eigenvalues --- 0.53729 0.54005 0.54337 0.55445 0.56589 Eigenvalues --- 0.59835 0.65675 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.76957952D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.16356499D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 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0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06464 0.00000 0.00000 0.00003 0.00003 -3.06461 D80 0.07639 0.00000 0.00000 0.00003 0.00003 0.07642 D81 0.08930 0.00000 0.00000 0.00004 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0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-1.909850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185012 5.343645 7.723417 2 9 0 -0.334115 7.422720 1.451697 3 9 0 2.955968 10.171521 4.811726 4 8 0 2.720115 5.928160 5.038282 5 1 0 1.770433 5.750530 5.006993 6 7 0 5.167099 6.083872 1.617366 7 7 0 4.921046 8.146128 2.518988 8 7 0 4.750317 7.190789 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168818 15.948856 11 6 0 5.168075 7.431320 1.436421 12 6 0 4.896393 5.971331 2.903402 13 6 0 4.418109 7.541565 4.817750 14 6 0 2.919272 7.320713 5.137349 15 6 0 2.016692 8.106831 4.121852 16 6 0 1.203528 7.406199 3.225190 17 6 0 0.442695 8.112289 2.303928 18 6 0 0.410100 9.510527 2.297117 19 6 0 1.250250 10.170822 3.163114 20 6 0 2.055334 9.499672 4.037473 21 6 0 2.567857 7.838285 6.474456 22 6 0 2.204847 7.114839 7.599079 23 6 0 1.744932 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085469 6.428454 12.149896 27 6 0 0.734295 6.901978 13.404189 28 6 0 0.556931 8.277910 13.604453 29 6 0 0.736400 9.169570 12.537552 30 6 0 1.087100 8.685719 11.287544 31 6 0 0.194524 8.770003 14.897421 32 1 0 5.362268 7.900682 0.481602 33 1 0 4.796888 5.055709 3.467991 34 1 0 1.194179 6.323791 3.179582 35 1 0 -0.316566 10.017965 1.664576 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578737 4.609837 9.955989 38 1 0 1.225360 5.360697 12.018146 39 1 0 0.598338 6.214084 14.231576 40 1 0 0.599324 10.233985 12.694947 41 1 0 1.227886 9.367153 10.456070 42 1 0 4.677161 8.589127 4.958067 43 1 0 5.001279 6.923780 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777840 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664213 5.639318 4.208877 4.810200 7 N 6.513515 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635493 4.766103 4.205658 4.230723 10 N 9.354796 14.603806 11.592305 11.725909 11.615012 11 C 7.265216 5.502218 4.877991 4.607103 5.207495 12 C 5.565799 5.618914 5.004852 3.048895 3.774318 13 C 4.273227 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827185 18 C 7.068094 2.372241 3.638903 5.067890 4.830270 19 C 6.706100 3.604335 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395147 6.632346 4.444831 4.353584 24 C 2.561577 8.533303 6.093214 4.903706 4.851043 25 C 3.994579 9.756606 7.090989 6.362629 6.286634 26 C 4.688232 10.837677 8.447370 7.314193 7.207623 27 C 6.066643 12.011442 9.458127 8.653335 8.538872 28 C 6.771053 12.215351 9.308770 9.142209 9.043040 29 C 6.317600 11.273582 8.100541 8.407194 8.334769 30 C 5.007781 10.017929 6.901920 7.023115 6.966176 31 C 8.195628 13.523392 10.550406 10.566802 10.460463 32 H 8.311274 5.798130 5.449492 5.624513 6.164706 33 H 5.001345 5.999614 5.600548 2.745900 3.465651 34 H 4.752775 2.555174 4.535727 2.437164 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159383 7.700164 5.217716 5.082371 38 H 4.400673 10.878132 8.835810 7.160643 7.043107 39 H 6.755096 12.870725 10.485862 9.439297 9.310296 40 H 7.151640 11.626917 8.228175 9.036726 8.976498 41 H 4.957026 9.343415 5.957508 6.588312 6.562527 42 H 4.938737 6.226397 2.342624 3.304120 4.063138 43 H 3.917386 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374305 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649029 12.061810 16 C 4.477001 3.855666 3.561110 5.577346 12.911171 17 C 5.187084 4.483640 4.554394 6.619287 13.696535 18 C 5.901954 4.717992 5.056897 6.860354 13.665548 19 C 5.868066 4.241348 4.606465 6.137782 12.895854 20 C 5.216099 3.514283 3.595376 5.044398 12.109378 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829188 2.306809 7.773880 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376037 2.437985 5.390760 26 C 11.301001 10.507923 9.461355 3.719364 4.831937 27 C 12.619360 11.728785 10.727911 4.859966 3.508612 28 C 13.029110 11.914295 11.030203 5.061412 2.592648 29 C 12.182080 10.905518 10.120242 4.214065 3.512404 30 C 10.813341 9.585295 8.770178 2.828964 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023965 34 H 4.275766 4.200814 3.671068 5.784936 13.146257 35 H 6.749067 5.627289 6.073854 7.770426 14.311132 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887371 7.675359 3.343944 7.714775 38 H 11.146144 10.566491 9.434365 4.079136 5.631119 39 H 13.416736 12.633420 11.584825 5.824413 3.488199 40 H 12.680726 11.251071 10.571950 4.851568 3.494553 41 H 10.218612 8.838983 8.129057 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570556 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263290 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553318 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194197 5.649268 4.742800 5.854505 24 C 9.038708 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042898 7.011555 6.164719 7.039643 26 C 11.508777 10.011481 8.130551 7.303066 8.254308 27 C 12.773648 11.333830 9.365175 8.560964 9.447645 28 C 13.039953 11.775557 9.625854 8.842439 9.595827 29 C 12.078756 10.970465 8.706361 7.933864 8.578610 30 C 10.736503 9.600648 7.366338 6.560868 7.248889 31 C 14.412731 13.183195 10.997613 10.236391 10.948652 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729195 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911984 6.561902 5.689039 6.816005 38 H 11.480653 9.845198 8.172854 7.352304 8.397554 39 H 13.641119 12.118569 10.245631 9.450731 10.382713 40 H 12.469276 11.511272 9.158738 8.425355 8.946042 41 H 10.031282 9.057171 6.730598 5.944535 6.506377 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669101 6.088615 5.470655 4.288918 23 C 6.442500 7.632141 8.228904 7.774989 6.664258 24 C 6.548167 7.632996 7.998592 7.380339 6.304191 25 C 7.851429 8.846643 9.090266 8.413626 7.413071 26 C 8.978881 10.009572 10.345654 9.736258 8.728368 27 C 10.202277 11.169856 11.413881 10.762489 9.809614 28 C 10.435856 11.302316 11.375270 10.634161 9.760380 29 C 9.489350 10.292286 10.251304 9.441749 8.608129 30 C 8.164085 9.024934 9.053530 8.260660 7.359587 31 C 11.794873 12.613098 12.623887 11.864687 11.042350 32 H 5.006686 5.250510 5.514677 5.408580 5.112416 33 H 4.300697 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298224 8.491866 9.167376 8.784965 7.691973 38 H 9.027771 10.126690 10.601139 10.077178 9.028351 39 H 11.087287 12.078749 12.382781 11.772494 10.809146 40 H 9.901401 10.606573 10.424686 9.554242 8.809713 41 H 7.492101 8.285447 8.201088 7.337138 6.473069 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736461 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968492 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032360 11.374395 33 H 4.663705 5.293825 6.643465 7.240341 8.685823 34 H 3.877741 4.602082 6.253340 6.588730 7.958014 35 H 6.017130 7.071350 9.156693 8.892022 9.919587 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218781 4.854335 2.718673 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950469 6.186651 5.913618 4.627111 3.406977 41 H 4.470594 3.766932 4.062398 2.666906 2.147770 42 H 2.704138 3.906508 6.124155 5.929361 7.120865 43 H 2.774187 3.498322 5.239628 5.405986 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514294 13.762587 13.980086 12.975155 11.647392 33 H 9.541202 10.892264 11.450227 10.754922 9.385356 34 H 8.971583 10.251263 10.625564 9.791814 8.445662 35 H 11.171044 12.191481 12.097581 10.956738 9.815634 36 H 6.257587 7.326759 7.313278 6.217134 4.919645 37 H 2.892042 4.225764 5.273532 5.307086 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324131 9.472573 9.582961 8.562423 7.277372 43 H 7.728041 8.977294 9.336686 8.525137 7.200939 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209477 3.830238 0.000000 35 H 13.301384 6.175069 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606117 10.719551 7.255992 7.000372 10.079065 38 H 4.579980 12.516285 9.271138 8.890936 11.457055 39 H 2.671917 14.649281 11.611391 11.068587 13.161917 40 H 2.675443 13.315245 11.382918 10.304642 11.070439 41 H 4.598915 10.896498 8.953188 7.887361 8.949819 42 H 10.904930 4.580619 3.836626 4.519504 6.150282 43 H 10.710534 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615562 2.222872 0.000000 39 H 8.329430 4.670699 2.453710 0.000000 40 H 6.537871 6.331839 4.959730 4.303583 0.000000 41 H 4.106032 4.796377 4.300207 4.959094 2.481745 42 H 2.686455 7.100296 8.496023 10.405556 8.899080 43 H 3.321997 6.072240 7.688377 9.799404 9.056389 41 42 43 41 H 0.000000 42 H 6.536885 0.000000 43 H 6.686817 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436619414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2533 1384. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000383 -0.000000010 -0.000000028 2 9 -0.000000810 -0.000000217 0.000000378 3 9 -0.000000613 0.000000131 -0.000000080 4 8 -0.000000075 0.000000109 -0.000000107 5 1 -0.000000087 -0.000000028 0.000000034 6 7 -0.000000649 0.000000441 -0.000000506 7 7 -0.000000706 0.000000378 -0.000000402 8 7 -0.000000501 0.000000362 -0.000000400 9 7 0.000000260 -0.000000039 0.000000033 10 7 0.000001188 -0.000000399 0.000000361 11 6 -0.000000810 0.000000420 -0.000000457 12 6 -0.000000377 0.000000395 -0.000000427 13 6 -0.000000337 0.000000298 -0.000000350 14 6 -0.000000227 0.000000126 -0.000000141 15 6 -0.000000497 -0.000000011 0.000000024 16 6 -0.000000520 -0.000000048 0.000000157 17 6 -0.000000740 -0.000000087 0.000000275 18 6 -0.000000913 -0.000000131 0.000000317 19 6 -0.000000924 -0.000000096 0.000000121 20 6 -0.000000669 0.000000026 0.000000054 21 6 -0.000000090 0.000000067 -0.000000087 22 6 0.000000154 -0.000000026 0.000000010 23 6 0.000000625 -0.000000091 0.000000027 24 6 0.000000519 -0.000000124 0.000000089 25 6 0.000000660 -0.000000165 0.000000130 26 6 0.000000931 -0.000000206 0.000000142 27 6 0.000001059 -0.000000282 0.000000201 28 6 0.000000935 -0.000000290 0.000000257 29 6 0.000000677 -0.000000235 0.000000235 30 6 0.000000543 -0.000000195 0.000000167 31 6 0.000001062 -0.000000336 0.000000345 32 1 -0.000001014 0.000000468 -0.000000478 33 1 -0.000000222 0.000000354 -0.000000431 34 1 -0.000000419 -0.000000060 0.000000129 35 1 -0.000001067 -0.000000229 0.000000428 36 1 -0.000000205 0.000000061 -0.000000039 37 1 0.000000814 -0.000000114 0.000000046 38 1 0.000001030 -0.000000186 0.000000110 39 1 0.000001267 -0.000000294 0.000000221 40 1 0.000000569 -0.000000259 0.000000278 41 1 0.000000335 -0.000000157 0.000000168 42 1 -0.000000412 0.000000325 -0.000000368 43 1 -0.000000128 0.000000352 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000013 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= 1.77D-11 DEPred=-1.91D-12 R=-9.29D+00 Trust test=-9.29D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00072 0.00345 0.00410 0.00502 0.00924 Eigenvalues --- 0.01242 0.01501 0.01531 0.01715 0.01786 Eigenvalues --- 0.01814 0.01861 0.01946 0.02017 0.02062 Eigenvalues --- 0.02063 0.02071 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02227 Eigenvalues --- 0.02287 0.02309 0.02386 0.02482 0.02502 Eigenvalues --- 0.02557 0.03408 0.04435 0.04679 0.04918 Eigenvalues --- 0.05533 0.06177 0.06411 0.07257 0.07425 Eigenvalues --- 0.07882 0.08225 0.09443 0.12593 0.12913 Eigenvalues --- 0.15537 0.15625 0.15802 0.15965 0.15990 Eigenvalues --- 0.15992 0.16003 0.16007 0.16013 0.16131 Eigenvalues --- 0.16225 0.16666 0.18998 0.20518 0.22040 Eigenvalues --- 0.22537 0.22925 0.23231 0.23586 0.23758 Eigenvalues --- 0.23922 0.24248 0.24385 0.24780 0.24912 Eigenvalues --- 0.25079 0.25146 0.25299 0.25844 0.26020 Eigenvalues --- 0.27099 0.28219 0.32106 0.33284 0.34085 Eigenvalues --- 0.34418 0.34611 0.34949 0.35208 0.35314 Eigenvalues --- 0.35358 0.35378 0.35455 0.35538 0.35654 Eigenvalues --- 0.35821 0.35904 0.36303 0.36578 0.39572 Eigenvalues --- 0.40044 0.40513 0.40971 0.41742 0.42365 Eigenvalues --- 0.43335 0.43669 0.44561 0.45302 0.45499 Eigenvalues --- 0.46235 0.46518 0.46627 0.46993 0.48889 Eigenvalues --- 0.49195 0.51292 0.51520 0.52008 0.52138 Eigenvalues --- 0.53735 0.53961 0.54345 0.55438 0.56594 Eigenvalues --- 0.59849 0.65700 1.26364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.95827811D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.21031576D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 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2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 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-0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06461 -0.00000 0.00000 -0.00005 -0.00005 -3.06466 D80 0.07642 -0.00000 0.00000 -0.00005 -0.00005 0.07637 D81 0.08934 -0.00000 0.00000 -0.00005 -0.00005 0.08928 D82 -3.05282 -0.00000 0.00000 -0.00005 -0.00005 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.254878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185025 5.343645 7.723419 2 9 0 -0.334117 7.422693 1.451702 3 9 0 2.955951 10.171522 4.811723 4 8 0 2.720129 5.928160 5.038285 5 1 0 1.770447 5.750524 5.006995 6 7 0 5.167104 6.083886 1.617364 7 7 0 4.921041 8.146141 2.518985 8 7 0 4.750319 7.190802 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100249 9.168823 15.948854 11 6 0 5.168072 7.431333 1.436418 12 6 0 4.896402 5.971344 2.903401 13 6 0 4.418110 7.541577 4.817748 14 6 0 2.919276 7.320715 5.137350 15 6 0 2.016689 8.106825 4.121853 16 6 0 1.203529 7.406186 3.225192 17 6 0 0.442689 8.112269 2.303932 18 6 0 0.410083 9.510507 2.297119 19 6 0 1.250229 10.170809 3.163114 20 6 0 2.055320 9.499666 4.037473 21 6 0 2.567859 7.838286 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744942 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075805 26 6 0 1.085413 6.428450 12.149883 27 6 0 0.734238 6.901974 13.404176 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736457 9.169576 12.537564 30 6 0 1.087156 8.685724 11.287556 31 6 0 0.194524 8.770006 14.897420 32 1 0 5.362261 7.900696 0.481598 33 1 0 4.796903 5.055723 3.467990 34 1 0 1.194188 6.323778 3.179586 35 1 0 -0.316588 10.017939 1.664579 36 1 0 2.580435 8.915162 6.605642 37 1 0 1.578755 4.609836 9.955992 38 1 0 1.225255 5.360687 12.018123 39 1 0 0.598236 6.214077 14.231552 40 1 0 0.599424 10.233995 12.694969 41 1 0 1.227984 9.367161 10.456093 42 1 0 4.677155 8.589141 4.958063 43 1 0 5.001287 6.923797 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777838 4.457067 4.581351 0.966658 0.000000 6 N 6.835544 5.664211 5.639318 4.208876 4.810198 7 N 6.513518 5.411022 3.635987 4.013768 4.674978 8 N 5.307063 5.471806 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354798 14.603804 11.592301 11.725910 11.615014 11 C 7.265219 5.502217 4.877992 4.607103 5.207494 12 C 5.565802 5.618912 5.004852 3.048894 3.774316 13 C 4.273231 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827184 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204381 2.869040 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353582 24 C 2.561577 8.533298 6.093213 4.903706 4.851043 25 C 3.994580 9.756601 7.090988 6.362630 6.286634 26 C 4.688233 10.837650 8.447372 7.314193 7.207614 27 C 6.066644 12.011418 9.458129 8.653335 8.538865 28 C 6.771054 12.215347 9.308767 9.142210 9.043041 29 C 6.317601 11.273600 8.100535 8.407195 8.334778 30 C 5.007782 10.017948 6.901913 7.023116 6.966185 31 C 8.195629 13.523389 10.550403 10.566803 10.460464 32 H 8.311276 5.798129 5.449492 5.624514 6.164705 33 H 5.001348 5.999611 5.600547 2.745899 3.465649 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878086 8.835816 7.160644 7.043091 39 H 6.755097 12.870687 10.485865 9.439297 9.310285 40 H 7.151641 11.626950 8.228165 9.036727 8.976511 41 H 4.957027 9.343456 5.957497 6.588313 6.562545 42 H 4.938740 6.226396 2.342625 3.304120 4.063138 43 H 3.917391 6.719472 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947770 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317529 2.957900 4.649028 12.061808 16 C 4.476999 3.855667 3.561109 5.577344 12.911169 17 C 5.187082 4.483641 4.554394 6.619285 13.696532 18 C 5.901953 4.717994 5.056897 6.860351 13.665543 19 C 5.868066 4.241350 4.606466 6.137779 12.895849 20 C 5.216098 3.514284 3.595376 5.044396 12.109374 21 C 5.781466 4.612809 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305276 9.342759 8.376040 2.437984 5.390761 26 C 11.301012 10.507936 9.461369 3.719366 4.831937 27 C 12.619370 11.728796 10.727923 4.859967 3.508612 28 C 13.029111 11.914295 11.030204 5.061411 2.592648 29 C 12.182072 10.905508 10.120232 4.214063 3.512404 30 C 10.813332 9.585285 8.770167 2.828962 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275763 4.200814 3.671067 5.784935 13.146257 35 H 6.749066 5.627291 6.073854 7.770423 14.311126 36 H 6.292050 4.771855 4.192077 2.556544 9.723478 37 H 9.196836 8.887373 7.675361 3.343945 7.714779 38 H 11.146165 10.566515 9.434391 4.079140 5.631119 39 H 13.416752 12.633438 11.584843 5.824415 3.488199 40 H 12.680712 11.251052 10.571932 4.851565 3.494553 41 H 10.218595 8.838962 8.129036 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349477 3.974875 3.590000 2.570494 1.398616 17 C 4.852371 4.977799 4.738031 3.845556 2.404651 18 C 5.263291 5.746330 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194200 5.649272 4.742800 5.854503 24 C 9.038710 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164720 7.039641 26 C 11.508789 10.011494 8.130567 7.303068 8.254301 27 C 12.773658 11.333841 9.365188 8.560966 9.447638 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078748 10.970457 8.706349 7.933861 8.578614 30 C 10.736494 9.600639 7.366326 6.560865 7.248893 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179277 34 H 4.478512 3.729192 3.815794 2.793323 2.177989 35 H 6.068285 6.714527 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561905 5.689039 6.816003 38 H 11.480674 9.845221 8.172883 7.352310 8.397543 39 H 13.641135 12.118587 10.245652 9.450734 10.382702 40 H 12.469260 11.511256 9.158717 8.425350 8.946050 41 H 10.031264 9.057153 6.730572 5.944530 6.506389 42 H 3.739453 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442496 7.632135 8.228899 7.774985 6.664255 24 C 6.548164 7.632992 7.998587 7.380335 6.304189 25 C 7.851426 8.846638 9.090261 8.413622 7.413068 26 C 8.978865 10.009550 10.345632 9.736243 8.728361 27 C 10.202263 11.169836 11.413861 10.762475 9.809607 28 C 10.435853 11.302312 11.375265 10.634156 9.760377 29 C 9.489360 10.292299 10.251315 9.441754 8.608130 30 C 8.164096 9.024949 9.053544 8.260667 7.359589 31 C 11.794871 12.613094 12.623882 11.864682 11.042347 32 H 5.006686 5.250509 5.514678 5.408581 5.112417 33 H 4.300694 5.445796 6.360836 6.231850 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298221 8.491861 9.167371 8.784961 7.691971 38 H 9.027744 10.126655 10.601105 10.077156 9.028341 39 H 11.087265 12.078719 12.382751 11.772473 10.809137 40 H 9.901420 10.606599 10.424710 9.554255 8.809717 41 H 7.492125 8.285480 8.201120 7.337157 6.473077 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472066 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293825 6.643468 7.240343 8.685826 34 H 3.877742 4.602081 6.253336 6.588728 7.958012 35 H 6.017130 7.071348 9.156687 8.892017 9.919581 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906510 6.124159 5.929365 7.120868 43 H 2.774187 3.498324 5.239634 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514304 13.762596 13.980086 12.975147 11.647383 33 H 9.541216 10.892276 11.450229 10.754914 9.385348 34 H 8.971567 10.251249 10.625563 9.791825 8.445675 35 H 11.171018 12.191457 12.097575 10.956752 9.815650 36 H 6.257591 7.326761 7.313276 6.217128 4.919639 37 H 2.892041 4.225764 5.273536 5.307091 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324150 9.472589 9.582962 8.562408 7.277356 43 H 7.728065 8.977315 9.336689 8.525122 7.200921 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012119 5.209476 3.830235 0.000000 35 H 13.301378 6.175070 7.350080 4.269019 0.000000 36 H 8.629439 6.802324 5.445444 4.513847 5.832921 37 H 6.606121 10.719553 7.255994 7.000369 10.079059 38 H 4.579980 12.516305 9.271162 8.890908 11.457014 39 H 2.671917 14.649295 11.611410 11.068565 13.161880 40 H 2.675443 13.315230 11.382903 10.304662 11.070468 41 H 4.598915 10.896482 8.953170 7.887387 8.949857 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615570 2.222865 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537862 6.331845 4.959730 4.303583 0.000000 41 H 4.106020 4.796383 4.300207 4.959094 2.481745 42 H 2.686455 7.100299 8.496057 10.405580 8.899053 43 H 3.321996 6.072245 7.688421 9.799435 9.056360 41 42 43 41 H 0.000000 42 H 6.536851 0.000000 43 H 6.686780 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437072911 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000044 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2510. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2556 1453. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2510. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3037 2931. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000000025 -0.000000046 2 9 -0.000000795 -0.000000206 0.000000387 3 9 -0.000000574 0.000000155 -0.000000047 4 8 -0.000000141 0.000000062 -0.000000097 5 1 -0.000000015 -0.000000010 0.000000039 6 7 -0.000000597 0.000000417 -0.000000449 7 7 -0.000000776 0.000000377 -0.000000435 8 7 -0.000000451 0.000000361 -0.000000365 9 7 0.000000278 -0.000000060 0.000000016 10 7 0.000001177 -0.000000394 0.000000382 11 6 -0.000000799 0.000000468 -0.000000463 12 6 -0.000000459 0.000000364 -0.000000470 13 6 -0.000000299 0.000000275 -0.000000333 14 6 -0.000000199 0.000000149 -0.000000117 15 6 -0.000000485 0.000000028 0.000000047 16 6 -0.000000561 -0.000000049 0.000000124 17 6 -0.000000773 -0.000000162 0.000000255 18 6 -0.000000924 -0.000000144 0.000000288 19 6 -0.000000848 -0.000000035 0.000000186 20 6 -0.000000740 -0.000000013 -0.000000005 21 6 -0.000000103 0.000000018 -0.000000067 22 6 0.000000153 0.000000042 -0.000000016 23 6 0.000000612 -0.000000087 0.000000045 24 6 0.000000501 -0.000000108 0.000000058 25 6 0.000000672 -0.000000169 0.000000153 26 6 0.000000928 -0.000000213 0.000000156 27 6 0.000001071 -0.000000223 0.000000233 28 6 0.000000925 -0.000000281 0.000000282 29 6 0.000000647 -0.000000264 0.000000261 30 6 0.000000533 -0.000000173 0.000000190 31 6 0.000001098 -0.000000377 0.000000232 32 1 -0.000001011 0.000000471 -0.000000478 33 1 -0.000000225 0.000000370 -0.000000434 34 1 -0.000000414 -0.000000045 0.000000134 35 1 -0.000001084 -0.000000224 0.000000416 36 1 -0.000000193 0.000000054 -0.000000053 37 1 0.000000815 -0.000000117 0.000000048 38 1 0.000001043 -0.000000179 0.000000111 39 1 0.000001278 -0.000000284 0.000000205 40 1 0.000000564 -0.000000283 0.000000268 41 1 0.000000320 -0.000000166 0.000000163 42 1 -0.000000409 0.000000319 -0.000000364 43 1 -0.000000143 0.000000364 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000448 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 0.000000015 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -1.14D-11 DEPred=-4.25D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00351 0.00409 0.00503 0.00918 Eigenvalues --- 0.01240 0.01503 0.01532 0.01715 0.01786 Eigenvalues --- 0.01814 0.01865 0.01937 0.02017 0.02061 Eigenvalues --- 0.02063 0.02076 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02176 0.02200 0.02207 0.02235 Eigenvalues --- 0.02286 0.02309 0.02387 0.02482 0.02502 Eigenvalues --- 0.02557 0.03404 0.04452 0.04679 0.04921 Eigenvalues --- 0.05531 0.06183 0.06409 0.07255 0.07427 Eigenvalues --- 0.07887 0.08222 0.09441 0.12585 0.12920 Eigenvalues --- 0.15533 0.15626 0.15794 0.15965 0.15990 Eigenvalues --- 0.15991 0.16003 0.16007 0.16014 0.16129 Eigenvalues --- 0.16221 0.16679 0.19001 0.20506 0.22040 Eigenvalues --- 0.22542 0.22921 0.23228 0.23581 0.23749 Eigenvalues --- 0.23920 0.24253 0.24388 0.24777 0.24912 Eigenvalues --- 0.25079 0.25149 0.25308 0.25843 0.26015 Eigenvalues --- 0.27088 0.28225 0.32108 0.33286 0.34073 Eigenvalues --- 0.34415 0.34611 0.34951 0.35208 0.35313 Eigenvalues --- 0.35357 0.35378 0.35455 0.35539 0.35658 Eigenvalues --- 0.35819 0.35905 0.36295 0.36579 0.39566 Eigenvalues --- 0.40078 0.40510 0.40981 0.41749 0.42366 Eigenvalues --- 0.43342 0.43666 0.44546 0.45299 0.45499 Eigenvalues --- 0.46231 0.46519 0.46627 0.46997 0.48888 Eigenvalues --- 0.49186 0.51304 0.51506 0.52038 0.52140 Eigenvalues --- 0.53740 0.53912 0.54349 0.55439 0.56589 Eigenvalues --- 0.59845 0.65679 1.26362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.23436036D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.12392824D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 -0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 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2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 -0.00000 0.00000 -0.00000 -0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 -0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06466 0.00000 0.00000 0.00004 0.00004 -3.06462 D80 0.07637 0.00000 0.00000 0.00004 0.00004 0.07642 D81 0.08928 0.00000 0.00000 0.00005 0.00005 0.08933 D82 -3.05287 0.00000 0.00000 0.00004 0.00004 -3.05282 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.183371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185014 5.343644 7.723417 2 9 0 -0.334116 7.422716 1.451700 3 9 0 2.955967 10.171521 4.811725 4 8 0 2.720118 5.928159 5.038282 5 1 0 1.770436 5.750529 5.006993 6 7 0 5.167100 6.083875 1.617365 7 7 0 4.921045 8.146130 2.518987 8 7 0 4.750317 7.190791 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168820 15.948855 11 6 0 5.168074 7.431322 1.436420 12 6 0 4.896395 5.971333 2.903401 13 6 0 4.418110 7.541566 4.817749 14 6 0 2.919274 7.320713 5.137349 15 6 0 2.016692 8.106830 4.121853 16 6 0 1.203528 7.406197 3.225191 17 6 0 0.442693 8.112286 2.303930 18 6 0 0.410097 9.510524 2.297119 19 6 0 1.250247 10.170820 3.163115 20 6 0 2.055332 9.499671 4.037474 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204848 7.114838 7.599079 23 6 0 1.744933 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085461 6.428454 12.149894 27 6 0 0.734286 6.901978 13.404187 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736408 9.169571 12.537553 30 6 0 1.087108 8.685720 11.287545 31 6 0 0.194523 8.770004 14.897420 32 1 0 5.362266 7.900685 0.481600 33 1 0 4.796891 5.055711 3.467990 34 1 0 1.194180 6.323789 3.179584 35 1 0 -0.316571 10.017962 1.664579 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578739 4.609837 9.955989 38 1 0 1.225344 5.360695 12.018143 39 1 0 0.598322 6.214083 14.231572 40 1 0 0.599338 10.233986 12.694950 41 1 0 1.227900 9.367154 10.456073 42 1 0 4.677161 8.589129 4.958066 43 1 0 5.001281 6.923782 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664214 5.639317 4.208877 4.810200 7 N 6.513516 5.411021 3.635985 4.013767 4.674978 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592304 11.725909 11.615012 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565800 5.618914 5.004852 3.048895 3.774318 13 C 4.273228 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395144 6.632347 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994580 9.756604 7.090989 6.362629 6.286634 26 C 4.688233 10.837671 8.447370 7.314193 7.207621 27 C 6.066643 12.011437 9.458128 8.653335 8.538870 28 C 6.771053 12.215348 9.308770 9.142209 9.043040 29 C 6.317601 11.273583 8.100540 8.407194 8.334770 30 C 5.007781 10.017930 6.901919 7.023115 6.966177 31 C 8.195628 13.523389 10.550406 10.566802 10.460463 32 H 8.311275 5.798130 5.449491 5.624514 6.164705 33 H 5.001347 5.999615 5.600548 2.745901 3.465651 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159380 7.700165 5.217716 5.082370 38 H 4.400673 10.878124 8.835811 7.160644 7.043104 39 H 6.755097 12.870717 10.485862 9.439298 9.310295 40 H 7.151640 11.626919 8.228173 9.036726 8.976499 41 H 4.957026 9.343419 5.957506 6.588312 6.562530 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719473 3.900370 2.532501 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504429 3.317528 2.957900 4.649028 12.061809 16 C 4.477002 3.855666 3.561110 5.577345 12.911169 17 C 5.187084 4.483640 4.554395 6.619286 13.696533 18 C 5.901955 4.717992 5.056897 6.860352 13.665544 19 C 5.868067 4.241348 4.606465 6.137780 12.895851 20 C 5.216099 3.514283 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036628 7.014009 1.343305 6.862383 25 C 10.305276 9.342757 8.376038 2.437985 5.390760 26 C 11.301004 10.507925 9.461357 3.719364 4.831937 27 C 12.619363 11.728787 10.727914 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905516 10.120241 4.214064 3.512404 30 C 10.813340 9.585293 8.770177 2.828964 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275766 4.200814 3.671068 5.784935 13.146256 35 H 6.749068 5.627290 6.073854 7.770424 14.311128 36 H 6.292051 4.771854 4.192078 2.556544 9.723480 37 H 9.196835 8.887372 7.675360 3.343945 7.714776 38 H 11.146148 10.566495 9.434370 4.079137 5.631119 39 H 13.416740 12.633423 11.584828 5.824414 3.488199 40 H 12.680724 11.251068 10.571948 4.851567 3.494553 41 H 10.218610 8.838980 8.129054 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974878 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553318 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580002 2.571556 3.620849 23 C 8.840186 7.194199 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042900 7.011556 6.164720 7.039642 26 C 11.508780 10.011484 8.130554 7.303066 8.254307 27 C 12.773650 11.333832 9.365177 8.560965 9.447643 28 C 13.039954 11.775558 9.625854 8.842439 9.595826 29 C 12.078755 10.970465 8.706359 7.933863 8.578610 30 C 10.736502 9.600648 7.366337 6.560868 7.248888 31 C 14.412731 13.183196 10.997614 10.236391 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478514 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816004 38 H 11.480657 9.845202 8.172859 7.352305 8.397552 39 H 13.641122 12.118573 10.245635 9.450731 10.382711 40 H 12.469273 11.511270 9.158736 8.425354 8.946042 41 H 10.031279 9.057169 6.730595 5.944534 6.506378 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442498 7.632139 8.228902 7.774988 6.664257 24 C 6.548166 7.632994 7.998590 7.380337 6.304190 25 C 7.851427 8.846640 9.090264 8.413624 7.413069 26 C 8.978877 10.009567 10.345649 9.736254 8.728367 27 C 10.202274 11.169851 11.413876 10.762486 9.809612 28 C 10.435854 11.302313 11.375267 10.634158 9.760379 29 C 9.489350 10.292286 10.251303 9.441748 8.608128 30 C 8.164085 9.024934 9.053530 8.260660 7.359586 31 C 11.794871 12.613095 12.623883 11.864685 11.042348 32 H 5.006687 5.250510 5.514678 5.408580 5.112416 33 H 4.300697 5.445799 6.360838 6.231852 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298223 8.491864 9.167375 8.784963 7.691972 38 H 9.027766 10.126684 10.601133 10.077174 9.028349 39 H 11.087282 12.078743 12.382775 11.772489 10.809144 40 H 9.901402 10.606575 10.424687 9.554242 8.809712 41 H 7.492103 8.285450 8.201091 7.337139 6.473069 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663705 5.293826 6.643467 7.240342 8.685825 34 H 3.877741 4.602081 6.253338 6.588729 7.958013 35 H 6.017129 7.071349 9.156691 8.892020 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218782 4.854336 2.718673 2.747685 2.166440 39 H 8.166391 6.883477 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498323 5.239630 5.405988 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514296 13.762589 13.980086 12.975154 11.647390 33 H 9.541205 10.892267 11.450228 10.754922 9.385356 34 H 8.971580 10.251260 10.625562 9.791814 8.445663 35 H 11.171038 12.191475 12.097577 10.956738 9.815634 36 H 6.257588 7.326759 7.313278 6.217133 4.919644 37 H 2.892042 4.225764 5.273533 5.307087 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324134 9.472576 9.582962 8.562421 7.277370 43 H 7.728046 8.977299 9.336688 8.525136 7.200937 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830239 0.000000 35 H 13.301380 6.175070 7.350083 4.269019 0.000000 36 H 8.629441 6.802323 5.445445 4.513846 5.832920 37 H 6.606118 10.719552 7.255994 7.000371 10.079063 38 H 4.579980 12.516289 9.271143 8.890931 11.457047 39 H 2.671917 14.649283 11.611396 11.068583 13.161909 40 H 2.675443 13.315243 11.382916 10.304643 11.070440 41 H 4.598915 10.896496 8.953186 7.887364 8.949822 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710536 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615563 2.222871 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303583 0.000000 41 H 4.106030 4.796378 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496029 10.405560 8.899077 43 H 3.321997 6.072242 7.688385 9.799410 9.056385 41 42 43 41 H 0.000000 42 H 6.536880 0.000000 43 H 6.686812 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436713641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2880. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2369 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2880. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 0.000000007 -0.000000028 2 9 -0.000000818 -0.000000227 0.000000366 3 9 -0.000000658 0.000000097 -0.000000109 4 8 -0.000000079 0.000000097 -0.000000117 5 1 -0.000000081 -0.000000020 0.000000034 6 7 -0.000000655 0.000000427 -0.000000491 7 7 -0.000000700 0.000000402 -0.000000392 8 7 -0.000000501 0.000000348 -0.000000430 9 7 0.000000255 -0.000000061 0.000000049 10 7 0.000001186 -0.000000395 0.000000371 11 6 -0.000000814 0.000000418 -0.000000450 12 6 -0.000000372 0.000000388 -0.000000421 13 6 -0.000000325 0.000000311 -0.000000349 14 6 -0.000000252 0.000000100 -0.000000108 15 6 -0.000000473 0.000000036 0.000000033 16 6 -0.000000524 -0.000000067 0.000000148 17 6 -0.000000764 -0.000000157 0.000000268 18 6 -0.000000937 -0.000000141 0.000000280 19 6 -0.000000854 -0.000000030 0.000000204 20 6 -0.000000615 0.000000048 0.000000077 21 6 -0.000000099 0.000000079 -0.000000053 22 6 0.000000162 -0.000000034 -0.000000015 23 6 0.000000626 -0.000000072 0.000000020 24 6 0.000000532 -0.000000117 0.000000091 25 6 0.000000657 -0.000000164 0.000000117 26 6 0.000000930 -0.000000205 0.000000154 27 6 0.000001051 -0.000000240 0.000000204 28 6 0.000000931 -0.000000279 0.000000263 29 6 0.000000677 -0.000000265 0.000000265 30 6 0.000000534 -0.000000183 0.000000187 31 6 0.000001080 -0.000000363 0.000000278 32 1 -0.000001014 0.000000470 -0.000000482 33 1 -0.000000220 0.000000363 -0.000000439 34 1 -0.000000420 -0.000000070 0.000000128 35 1 -0.000001093 -0.000000209 0.000000402 36 1 -0.000000205 0.000000049 -0.000000040 37 1 0.000000815 -0.000000106 0.000000041 38 1 0.000001031 -0.000000186 0.000000107 39 1 0.000001271 -0.000000293 0.000000210 40 1 0.000000571 -0.000000271 0.000000271 41 1 0.000000335 -0.000000161 0.000000169 42 1 -0.000000416 0.000000323 -0.000000371 43 1 -0.000000133 0.000000354 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000011 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= -9.09D-12 DEPred=-3.18D-12 R= 2.86D+00 Trust test= 2.86D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00347 0.00411 0.00500 0.00919 Eigenvalues --- 0.01242 0.01502 0.01531 0.01715 0.01786 Eigenvalues --- 0.01814 0.01862 0.01946 0.02017 0.02062 Eigenvalues --- 0.02063 0.02071 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02227 Eigenvalues --- 0.02287 0.02309 0.02386 0.02482 0.02502 Eigenvalues --- 0.02559 0.03406 0.04453 0.04679 0.04924 Eigenvalues --- 0.05531 0.06183 0.06412 0.07258 0.07430 Eigenvalues --- 0.07888 0.08224 0.09445 0.12590 0.12916 Eigenvalues --- 0.15539 0.15621 0.15801 0.15965 0.15989 Eigenvalues --- 0.15990 0.16003 0.16007 0.16014 0.16130 Eigenvalues --- 0.16217 0.16663 0.19004 0.20521 0.22040 Eigenvalues --- 0.22539 0.22925 0.23234 0.23578 0.23748 Eigenvalues --- 0.23918 0.24257 0.24390 0.24776 0.24911 Eigenvalues --- 0.25079 0.25149 0.25312 0.25843 0.25998 Eigenvalues --- 0.27098 0.28228 0.32110 0.33288 0.34084 Eigenvalues --- 0.34424 0.34611 0.34950 0.35208 0.35313 Eigenvalues --- 0.35358 0.35380 0.35455 0.35539 0.35656 Eigenvalues --- 0.35822 0.35905 0.36312 0.36587 0.39576 Eigenvalues --- 0.40073 0.40509 0.40990 0.41754 0.42366 Eigenvalues --- 0.43333 0.43676 0.44560 0.45301 0.45491 Eigenvalues --- 0.46227 0.46522 0.46631 0.46998 0.48889 Eigenvalues --- 0.49216 0.51299 0.51507 0.52009 0.52139 Eigenvalues --- 0.53732 0.53906 0.54356 0.55440 0.56589 Eigenvalues --- 0.59856 0.65711 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.61424490D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.12407195D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89544 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D27 -3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13677 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 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-3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06462 -0.00000 0.00000 -0.00005 -0.00005 -3.06466 D80 0.07642 -0.00000 0.00000 -0.00005 -0.00005 0.07637 D81 0.08933 -0.00000 0.00000 -0.00005 -0.00005 0.08928 D82 -3.05282 -0.00000 0.00000 -0.00005 -0.00005 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.762241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185027 5.343645 7.723420 2 9 0 -0.334117 7.422691 1.451702 3 9 0 2.955949 10.171522 4.811723 4 8 0 2.720130 5.928160 5.038285 5 1 0 1.770449 5.750523 5.006995 6 7 0 5.167105 6.083887 1.617364 7 7 0 4.921041 8.146142 2.518984 8 7 0 4.750319 7.190803 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100248 9.168823 15.948854 11 6 0 5.168072 7.431335 1.436418 12 6 0 4.896402 5.971345 2.903401 13 6 0 4.418110 7.541578 4.817748 14 6 0 2.919276 7.320715 5.137350 15 6 0 2.016689 8.106825 4.121853 16 6 0 1.203529 7.406184 3.225193 17 6 0 0.442689 8.112267 2.303932 18 6 0 0.410082 9.510505 2.297119 19 6 0 1.250228 10.170808 3.163114 20 6 0 2.055319 9.499665 4.037472 21 6 0 2.567859 7.838286 6.474457 22 6 0 2.204853 7.114839 7.599080 23 6 0 1.744943 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085408 6.428449 12.149882 27 6 0 0.734233 6.901974 13.404175 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736462 9.169577 12.537565 30 6 0 1.087161 8.685724 11.287557 31 6 0 0.194525 8.770007 14.897420 32 1 0 5.362260 7.900697 0.481598 33 1 0 4.796905 5.055724 3.467990 34 1 0 1.194189 6.323776 3.179586 35 1 0 -0.316590 10.017937 1.664578 36 1 0 2.580435 8.915162 6.605642 37 1 0 1.578757 4.609835 9.955992 38 1 0 1.225245 5.360686 12.018121 39 1 0 0.598227 6.214076 14.231549 40 1 0 0.599433 10.233996 12.694971 41 1 0 1.227993 9.367162 10.456095 42 1 0 4.677154 8.589143 4.958063 43 1 0 5.001287 6.923799 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777838 4.457067 4.581351 0.966658 0.000000 6 N 6.835544 5.664211 5.639317 4.208876 4.810198 7 N 6.513518 5.411022 3.635987 4.013768 4.674978 8 N 5.307063 5.471806 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354798 14.603804 11.592301 11.725909 11.615014 11 C 7.265219 5.502217 4.877992 4.607104 5.207494 12 C 5.565802 5.618911 5.004852 3.048894 3.774316 13 C 4.273231 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827184 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775663 6.658182 4.204381 2.869040 2.961244 23 C 1.694261 8.395140 6.632346 4.444831 4.353582 24 C 2.561577 8.533297 6.093213 4.903706 4.851043 25 C 3.994580 9.756601 7.090988 6.362630 6.286634 26 C 4.688233 10.837648 8.447372 7.314193 7.207613 27 C 6.066644 12.011416 9.458129 8.653335 8.538864 28 C 6.771054 12.215347 9.308767 9.142210 9.043041 29 C 6.317601 11.273602 8.100534 8.407195 8.334778 30 C 5.007782 10.017950 6.901913 7.023116 6.966186 31 C 8.195629 13.523388 10.550403 10.566803 10.460464 32 H 8.311277 5.798130 5.449492 5.624514 6.164705 33 H 5.001348 5.999611 5.600547 2.745899 3.465648 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878083 8.835817 7.160644 7.043089 39 H 6.755097 12.870684 10.485865 9.439297 9.310284 40 H 7.151641 11.626953 8.228164 9.036727 8.976512 41 H 4.957027 9.343460 5.957496 6.588313 6.562547 42 H 4.938740 6.226396 2.342624 3.304120 4.063138 43 H 3.917391 6.719472 3.900370 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947770 6.041540 0.000000 10 N 15.577337 14.374304 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317529 2.957900 4.649028 12.061808 16 C 4.476999 3.855667 3.561109 5.577344 12.911169 17 C 5.187081 4.483641 4.554394 6.619285 13.696532 18 C 5.901953 4.717994 5.056897 6.860351 13.665543 19 C 5.868065 4.241349 4.606465 6.137779 12.895848 20 C 5.216098 3.514284 3.595376 5.044396 12.109374 21 C 5.781465 4.612809 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305276 9.342759 8.376040 2.437984 5.390761 26 C 11.301013 10.507937 9.461370 3.719366 4.831937 27 C 12.619371 11.728797 10.727924 4.859968 3.508612 28 C 13.029111 11.914295 11.030204 5.061411 2.592648 29 C 12.182071 10.905507 10.120231 4.214063 3.512403 30 C 10.813332 9.585284 8.770166 2.828962 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275763 4.200814 3.671067 5.784935 13.146256 35 H 6.749065 5.627291 6.073854 7.770423 14.311126 36 H 6.292050 4.771855 4.192077 2.556544 9.723478 37 H 9.196836 8.887373 7.675361 3.343945 7.714779 38 H 11.146166 10.566516 9.434393 4.079140 5.631119 39 H 13.416753 12.633439 11.584845 5.824415 3.488199 40 H 12.680710 11.251051 10.571930 4.851564 3.494553 41 H 10.218594 8.838960 8.129033 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349477 3.974875 3.590000 2.570494 1.398616 17 C 4.852371 4.977799 4.738031 3.845556 2.404651 18 C 5.263291 5.746330 5.127820 4.377002 2.807340 19 C 5.082883 5.567542 4.436907 3.847903 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649272 4.742800 5.854503 24 C 9.038710 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164720 7.039641 26 C 11.508790 10.011495 8.130569 7.303069 8.254300 27 C 12.773659 11.333842 9.365189 8.560966 9.447637 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078747 10.970456 8.706348 7.933861 8.578614 30 C 10.736493 9.600638 7.366324 6.560865 7.248894 31 C 14.412730 13.183196 10.997613 10.236390 10.948649 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179277 34 H 4.478512 3.729192 3.815794 2.793323 2.177989 35 H 6.068285 6.714527 6.204210 5.459485 3.890339 36 H 5.968123 5.266531 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561905 5.689039 6.816003 38 H 11.480676 9.845223 8.172885 7.352310 8.397542 39 H 13.641136 12.118588 10.245654 9.450734 10.382701 40 H 12.469258 11.511255 9.158715 8.425350 8.946051 41 H 10.031262 9.057151 6.730569 5.944530 6.506390 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442496 7.632135 8.228899 7.774985 6.664255 24 C 6.548164 7.632992 7.998587 7.380335 6.304188 25 C 7.851426 8.846638 9.090261 8.413622 7.413068 26 C 8.978864 10.009548 10.345630 9.736242 8.728361 27 C 10.202262 11.169834 11.413860 10.762474 9.809606 28 C 10.435853 11.302312 11.375265 10.634155 9.760377 29 C 9.489361 10.292301 10.251316 9.441755 8.608131 30 C 8.164098 9.024950 9.053545 8.260668 7.359590 31 C 11.794871 12.613094 12.623881 11.864682 11.042346 32 H 5.006686 5.250509 5.514678 5.408581 5.112417 33 H 4.300694 5.445795 6.360836 6.231850 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298220 8.491861 9.167371 8.784961 7.691971 38 H 9.027742 10.126651 10.601102 10.077155 9.028340 39 H 11.087263 12.078716 12.382749 11.772472 10.809136 40 H 9.901422 10.606602 10.424712 9.554257 8.809718 41 H 7.492128 8.285483 8.201123 7.337159 6.473078 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293825 6.643469 7.240344 8.685826 34 H 3.877742 4.602081 6.253336 6.588728 7.958012 35 H 6.017130 7.071348 9.156687 8.892017 9.919580 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766928 4.062401 2.666906 2.147770 42 H 2.704138 3.906510 6.124159 5.929365 7.120868 43 H 2.774187 3.498324 5.239634 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514305 13.762597 13.980086 12.975146 11.647382 33 H 9.541217 10.892277 11.450229 10.754913 9.385347 34 H 8.971566 10.251248 10.625563 9.791826 8.445677 35 H 11.171016 12.191455 12.097575 10.956754 9.815652 36 H 6.257591 7.326762 7.313276 6.217127 4.919639 37 H 2.892041 4.225764 5.273536 5.307091 4.315971 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324151 9.472590 9.582962 8.562407 7.277354 43 H 7.728067 8.977317 9.336689 8.525120 7.200920 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012119 5.209476 3.830234 0.000000 35 H 13.301378 6.175070 7.350080 4.269019 0.000000 36 H 8.629439 6.802324 5.445444 4.513847 5.832921 37 H 6.606121 10.719553 7.255994 7.000369 10.079059 38 H 4.579980 12.516306 9.271164 8.890906 11.457010 39 H 2.671917 14.649296 11.611411 11.068563 13.161877 40 H 2.675443 13.315228 11.382901 10.304664 11.070472 41 H 4.598915 10.896480 8.953169 7.887390 8.949861 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615571 2.222864 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537861 6.331845 4.959729 4.303583 0.000000 41 H 4.106019 4.796383 4.300207 4.959094 2.481745 42 H 2.686454 7.100299 8.496060 10.405582 8.899051 43 H 3.321996 6.072245 7.688424 9.799438 9.056357 41 42 43 41 H 0.000000 42 H 6.536848 0.000000 43 H 6.686777 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437288629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000041 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3236. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2533 1384. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000401 -0.000000033 -0.000000046 2 9 -0.000000793 -0.000000199 0.000000393 3 9 -0.000000614 0.000000125 -0.000000081 4 8 -0.000000140 0.000000053 -0.000000097 5 1 -0.000000014 -0.000000007 0.000000039 6 7 -0.000000598 0.000000416 -0.000000443 7 7 -0.000000774 0.000000382 -0.000000443 8 7 -0.000000456 0.000000346 -0.000000344 9 7 0.000000272 -0.000000078 0.000000029 10 7 0.000001175 -0.000000394 0.000000382 11 6 -0.000000797 0.000000469 -0.000000474 12 6 -0.000000459 0.000000366 -0.000000479 13 6 -0.000000287 0.000000275 -0.000000332 14 6 -0.000000193 0.000000132 -0.000000107 15 6 -0.000000490 0.000000069 0.000000050 16 6 -0.000000568 -0.000000057 0.000000120 17 6 -0.000000784 -0.000000199 0.000000234 18 6 -0.000000925 -0.000000138 0.000000293 19 6 -0.000000821 -0.000000026 0.000000213 20 6 -0.000000706 0.000000021 0.000000013 21 6 -0.000000106 0.000000025 -0.000000058 22 6 0.000000157 0.000000046 -0.000000015 23 6 0.000000608 -0.000000075 0.000000048 24 6 0.000000500 -0.000000096 0.000000059 25 6 0.000000676 -0.000000169 0.000000141 26 6 0.000000939 -0.000000210 0.000000136 27 6 0.000001085 -0.000000270 0.000000225 28 6 0.000000930 -0.000000283 0.000000264 29 6 0.000000649 -0.000000242 0.000000214 30 6 0.000000530 -0.000000189 0.000000182 31 6 0.000001081 -0.000000352 0.000000300 32 1 -0.000001010 0.000000471 -0.000000478 33 1 -0.000000226 0.000000371 -0.000000434 34 1 -0.000000413 -0.000000050 0.000000132 35 1 -0.000001092 -0.000000217 0.000000407 36 1 -0.000000193 0.000000051 -0.000000058 37 1 0.000000815 -0.000000117 0.000000046 38 1 0.000001047 -0.000000176 0.000000116 39 1 0.000001280 -0.000000287 0.000000217 40 1 0.000000558 -0.000000275 0.000000273 41 1 0.000000315 -0.000000168 0.000000168 42 1 -0.000000409 0.000000322 -0.000000364 43 1 -0.000000147 0.000000365 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000019 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= 3.14D-11 DEPred=-3.76D-12 R=-8.34D+00 Trust test=-8.34D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00346 0.00409 0.00502 0.00913 Eigenvalues --- 0.01240 0.01504 0.01531 0.01714 0.01786 Eigenvalues --- 0.01814 0.01868 0.01938 0.02017 0.02061 Eigenvalues --- 0.02063 0.02079 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02177 0.02200 0.02207 0.02242 Eigenvalues --- 0.02286 0.02309 0.02388 0.02481 0.02502 Eigenvalues --- 0.02559 0.03405 0.04466 0.04680 0.04926 Eigenvalues --- 0.05529 0.06177 0.06409 0.07253 0.07423 Eigenvalues --- 0.07886 0.08222 0.09442 0.12579 0.12918 Eigenvalues --- 0.15535 0.15620 0.15793 0.15964 0.15988 Eigenvalues --- 0.15991 0.16003 0.16007 0.16014 0.16128 Eigenvalues --- 0.16215 0.16682 0.19002 0.20493 0.22040 Eigenvalues --- 0.22546 0.22919 0.23228 0.23575 0.23744 Eigenvalues --- 0.23917 0.24260 0.24393 0.24771 0.24910 Eigenvalues --- 0.25078 0.25152 0.25321 0.25842 0.25997 Eigenvalues --- 0.27087 0.28231 0.32109 0.33285 0.34068 Eigenvalues --- 0.34420 0.34612 0.34949 0.35207 0.35313 Eigenvalues --- 0.35358 0.35379 0.35455 0.35540 0.35655 Eigenvalues --- 0.35820 0.35905 0.36298 0.36580 0.39566 Eigenvalues --- 0.40074 0.40518 0.40980 0.41751 0.42367 Eigenvalues --- 0.43333 0.43685 0.44547 0.45298 0.45496 Eigenvalues --- 0.46229 0.46521 0.46629 0.47007 0.48888 Eigenvalues --- 0.49200 0.51303 0.51503 0.52008 0.52137 Eigenvalues --- 0.53725 0.53875 0.54365 0.55440 0.56586 Eigenvalues --- 0.59850 0.65671 1.26360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.34795989D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34890896D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23667 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01057 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00001 0.00001 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00001 0.00001 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D79 -3.06466 0.00000 0.00000 0.00008 0.00008 -3.06458 D80 0.07637 0.00000 0.00000 0.00008 0.00008 0.07645 D81 0.08928 0.00000 0.00000 0.00009 0.00009 0.08937 D82 -3.05287 0.00000 0.00000 0.00008 0.00008 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00001 -0.00001 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.140022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185004 5.343645 7.723415 2 9 0 -0.334111 7.422734 1.451691 3 9 0 2.955975 10.171520 4.811728 4 8 0 2.720107 5.928160 5.038281 5 1 0 1.770424 5.750534 5.006990 6 7 0 5.167096 6.083865 1.617368 7 7 0 4.921050 8.146121 2.518990 8 7 0 4.750315 7.190783 3.460538 9 7 0 1.882934 7.714798 8.752392 10 7 0 -0.100247 9.168816 15.948857 11 6 0 5.168078 7.431312 1.436424 12 6 0 4.896388 5.971324 2.903404 13 6 0 4.418107 7.541559 4.817752 14 6 0 2.919269 7.320712 5.137349 15 6 0 2.016694 8.106835 4.121851 16 6 0 1.203528 7.406206 3.225186 17 6 0 0.442699 8.112299 2.303924 18 6 0 0.410109 9.510537 2.297114 19 6 0 1.250260 10.170829 3.163113 20 6 0 2.055340 9.499675 4.037473 21 6 0 2.567854 7.838285 6.474456 22 6 0 2.204843 7.114839 7.599078 23 6 0 1.744926 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085499 6.428456 12.149903 27 6 0 0.734326 6.901979 13.404197 28 6 0 0.556932 8.277909 13.604455 29 6 0 0.736372 9.169567 12.537546 30 6 0 1.087071 8.685716 11.287538 31 6 0 0.194526 8.770001 14.897423 32 1 0 5.362274 7.900674 0.481605 33 1 0 4.796878 5.055703 3.467992 34 1 0 1.194176 6.323798 3.179578 35 1 0 -0.316554 10.017979 1.664571 36 1 0 2.580440 8.915161 6.605643 37 1 0 1.578728 4.609838 9.955987 38 1 0 1.225416 5.360701 12.018159 39 1 0 0.598393 6.214087 14.231589 40 1 0 0.599272 10.233979 12.694937 41 1 0 1.227834 9.367149 10.456059 42 1 0 4.677162 8.589120 4.958069 43 1 0 5.001274 6.923772 5.505826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071285 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664212 5.639319 4.208876 4.810201 7 N 6.513514 5.411020 3.635988 4.013767 4.674979 8 N 5.307058 5.471806 3.732313 2.864478 3.653161 9 N 2.602385 7.635497 4.766103 4.205658 4.230723 10 N 9.354796 14.603812 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207496 12 C 5.565797 5.618913 5.004853 3.048895 3.774318 13 C 4.273225 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542556 3.622711 2.370887 2.466021 2.529085 16 C 5.044950 2.347316 3.638015 2.787820 2.497487 17 C 6.330241 1.343591 4.104391 4.175375 3.827186 18 C 7.068097 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604334 2.372213 4.865896 4.817619 20 C 5.556579 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658187 4.204382 2.869040 2.961244 23 C 1.694261 8.395152 6.632346 4.444831 4.353585 24 C 2.561577 8.533308 6.093214 4.903706 4.851044 25 C 3.994579 9.756612 7.090989 6.362629 6.286635 26 C 4.688232 10.837695 8.447368 7.314193 7.207628 27 C 6.066643 12.011459 9.458126 8.653335 8.538876 28 C 6.771052 12.215357 9.308771 9.142209 9.043040 29 C 6.317600 11.273577 8.100544 8.407194 8.334765 30 C 5.007781 10.017922 6.901922 7.023115 6.966171 31 C 8.195627 13.523398 10.550407 10.566802 10.460463 32 H 8.311273 5.798129 5.449493 5.624514 6.164706 33 H 5.001343 5.999613 5.600548 2.745900 3.465650 34 H 4.752778 2.555174 4.535727 2.437165 2.000032 35 H 8.050887 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159388 7.700164 5.217716 5.082372 38 H 4.400673 10.878159 8.835806 7.160643 7.043116 39 H 6.755096 12.870749 10.485860 9.439298 9.310304 40 H 7.151639 11.626903 8.228179 9.036725 8.976491 41 H 4.957025 9.343397 5.957513 6.588311 6.562519 42 H 4.938735 6.226396 2.342624 3.304120 4.063138 43 H 3.917382 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947768 6.041538 0.000000 10 N 15.577336 14.374305 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806707 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122912 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649031 12.061812 16 C 4.477001 3.855666 3.561109 5.577349 12.911175 17 C 5.187083 4.483639 4.554394 6.619291 13.696540 18 C 5.901954 4.717992 5.056897 6.860357 13.665553 19 C 5.868066 4.241348 4.606465 6.137784 12.895858 20 C 5.216099 3.514284 3.595376 5.044399 12.109381 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989638 6.829186 2.306809 7.773880 24 C 8.883821 8.036626 7.014006 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300994 10.507916 9.461346 3.719363 4.831937 27 C 12.619354 11.728780 10.727904 4.859966 3.508612 28 C 13.029109 11.914294 11.030201 5.061412 2.592648 29 C 12.182083 10.905523 10.120247 4.214066 3.512403 30 C 10.813344 9.585300 8.770183 2.828966 4.834357 31 C 14.432658 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974757 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784939 13.146260 35 H 6.749066 5.627289 6.073853 7.770430 14.311139 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675357 3.343944 7.714773 38 H 11.146132 10.566479 9.434351 4.079134 5.631120 39 H 13.416727 12.633411 11.584814 5.824412 3.488199 40 H 12.680733 11.251080 10.571959 4.851569 3.494553 41 H 10.218620 8.838994 8.129068 2.462093 5.654553 42 H 4.204358 2.490951 2.050195 4.792602 11.998213 43 H 3.981588 3.228275 2.077853 4.570554 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974876 3.590000 2.570494 1.398616 17 C 4.852370 4.977800 4.738031 3.845556 2.404651 18 C 5.263290 5.746330 5.127819 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501229 1.476221 2.431182 22 C 6.845380 5.531853 3.580000 2.571556 3.620851 23 C 8.840184 7.194195 5.649266 4.742800 5.854508 24 C 9.038707 7.618478 5.694208 4.797864 5.767737 25 C 10.400500 9.042896 7.011553 6.164719 7.039645 26 C 11.508771 10.011473 8.130542 7.303064 8.254314 27 C 12.773643 11.333823 9.365167 8.560963 9.447650 28 C 13.039953 11.775555 9.625852 8.842440 9.595829 29 C 12.078761 10.970469 8.706366 7.933865 8.578610 30 C 10.736508 9.600652 7.366344 6.560869 7.248887 31 C 14.412730 13.183193 10.997612 10.236391 10.948654 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729193 3.815794 2.793323 2.177989 35 H 6.068284 6.714527 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672157 37 H 9.665771 7.911981 6.561900 5.689039 6.816007 38 H 11.480642 9.845184 8.172838 7.352301 8.397562 39 H 13.641111 12.118559 10.245620 9.450729 10.382720 40 H 12.469284 11.511279 9.158748 8.425357 8.946040 41 H 10.031291 9.057180 6.730611 5.944538 6.506372 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688785 4.990238 4.259320 2.993622 22 C 4.496494 5.669103 6.088618 5.470657 4.288919 23 C 6.442503 7.632145 8.228909 7.774992 6.664259 24 C 6.548171 7.633001 7.998596 7.380342 6.304193 25 C 7.851433 8.846648 9.090272 8.413630 7.413073 26 C 8.978891 10.009586 10.345667 9.736267 8.728373 27 C 10.202287 11.169869 11.413895 10.762498 9.809619 28 C 10.435859 11.302321 11.375275 10.634165 9.760383 29 C 9.489348 10.292282 10.251300 9.441748 8.608129 30 C 8.164081 9.024928 9.053526 8.260658 7.359586 31 C 11.794877 12.613103 12.623892 11.864692 11.042353 32 H 5.006686 5.250509 5.514677 5.408581 5.112418 33 H 4.300696 5.445797 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298228 8.491871 9.167381 8.784968 7.691975 38 H 9.027786 10.126711 10.601159 10.077191 9.028356 39 H 11.087300 12.078768 12.382800 11.772506 10.809152 40 H 9.901394 10.606563 10.424676 9.554237 8.809711 41 H 7.492090 8.285432 8.201075 7.337129 6.473066 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032884 4.736461 3.022578 2.510102 1.401679 27 C 7.229094 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625201 5.699866 4.228239 32 H 6.612635 7.825940 9.878571 10.032359 11.374394 33 H 4.663704 5.293823 6.643462 7.240338 8.685821 34 H 3.877742 4.602084 6.253344 6.588734 7.958018 35 H 6.017131 7.071353 9.156699 8.892028 9.919593 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940982 38 H 6.218778 4.854333 2.718674 2.747684 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950471 6.186653 5.913617 4.627111 3.406977 41 H 4.470598 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906507 6.124153 5.929359 7.120863 43 H 2.774186 3.498320 5.239624 5.405982 6.718517 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514288 13.762583 13.980086 12.975160 11.647396 33 H 9.541193 10.892256 11.450224 10.754924 9.385359 34 H 8.971594 10.251272 10.625567 9.791810 8.445658 35 H 11.171061 12.191498 12.097588 10.956735 9.815629 36 H 6.257585 7.326758 7.313279 6.217137 4.919648 37 H 2.892043 4.225764 5.273531 5.307084 4.315963 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324121 9.472564 9.582960 8.562430 7.277380 43 H 7.728027 8.977282 9.336684 8.525144 7.200947 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012122 5.209476 3.830237 0.000000 35 H 13.301391 6.175068 7.350081 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832921 37 H 6.606115 10.719550 7.255989 7.000376 10.079071 38 H 4.579980 12.516275 9.271123 8.890953 11.457080 39 H 2.671917 14.649273 11.611380 11.068601 13.161939 40 H 2.675443 13.315253 11.382924 10.304634 11.070427 41 H 4.598915 10.896508 8.953196 7.887350 8.949803 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615558 2.222876 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537875 6.331836 4.959730 4.303583 0.000000 41 H 4.106037 4.796374 4.300207 4.959094 2.481745 42 H 2.686456 7.100294 8.496005 10.405542 8.899094 43 H 3.321998 6.072237 7.688354 9.799386 9.056402 41 42 43 41 H 0.000000 42 H 6.536902 0.000000 43 H 6.686834 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435958662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000071 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2019 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1956 1839. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000000012 -0.000000026 2 9 -0.000000816 -0.000000228 0.000000371 3 9 -0.000000609 0.000000134 -0.000000065 4 8 -0.000000122 0.000000084 -0.000000112 5 1 -0.000000048 -0.000000029 0.000000040 6 7 -0.000000666 0.000000425 -0.000000493 7 7 -0.000000714 0.000000403 -0.000000395 8 7 -0.000000505 0.000000369 -0.000000425 9 7 0.000000257 -0.000000045 0.000000005 10 7 0.000001184 -0.000000395 0.000000375 11 6 -0.000000801 0.000000409 -0.000000435 12 6 -0.000000361 0.000000377 -0.000000445 13 6 -0.000000342 0.000000308 -0.000000356 14 6 -0.000000202 0.000000149 -0.000000149 15 6 -0.000000490 -0.000000021 0.000000045 16 6 -0.000000501 -0.000000057 0.000000178 17 6 -0.000000751 -0.000000126 0.000000259 18 6 -0.000000938 -0.000000122 0.000000301 19 6 -0.000000902 -0.000000021 0.000000140 20 6 -0.000000661 -0.000000007 0.000000045 21 6 -0.000000108 0.000000096 -0.000000077 22 6 0.000000141 -0.000000025 0.000000020 23 6 0.000000627 -0.000000083 0.000000024 24 6 0.000000545 -0.000000144 0.000000092 25 6 0.000000645 -0.000000172 0.000000130 26 6 0.000000925 -0.000000216 0.000000162 27 6 0.000001035 -0.000000248 0.000000208 28 6 0.000000921 -0.000000271 0.000000294 29 6 0.000000689 -0.000000257 0.000000275 30 6 0.000000540 -0.000000165 0.000000191 31 6 0.000001096 -0.000000376 0.000000235 32 1 -0.000001017 0.000000469 -0.000000471 33 1 -0.000000218 0.000000364 -0.000000438 34 1 -0.000000420 -0.000000060 0.000000130 35 1 -0.000001073 -0.000000227 0.000000423 36 1 -0.000000202 0.000000048 -0.000000038 37 1 0.000000816 -0.000000098 0.000000036 38 1 0.000001021 -0.000000178 0.000000109 39 1 0.000001267 -0.000000289 0.000000201 40 1 0.000000579 -0.000000273 0.000000269 41 1 0.000000343 -0.000000160 0.000000173 42 1 -0.000000412 0.000000311 -0.000000368 43 1 -0.000000135 0.000000357 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000022 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= -3.64D-12 DEPred=-1.14D-11 R= 3.19D-01 Trust test= 3.19D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00346 0.00412 0.00496 0.00918 Eigenvalues --- 0.01245 0.01501 0.01531 0.01715 0.01786 Eigenvalues --- 0.01815 0.01859 0.01952 0.02018 0.02062 Eigenvalues --- 0.02063 0.02066 0.02127 0.02133 0.02167 Eigenvalues --- 0.02169 0.02174 0.02201 0.02207 0.02224 Eigenvalues --- 0.02287 0.02310 0.02387 0.02482 0.02503 Eigenvalues --- 0.02562 0.03404 0.04465 0.04680 0.04928 Eigenvalues --- 0.05528 0.06185 0.06418 0.07258 0.07434 Eigenvalues --- 0.07888 0.08224 0.09449 0.12593 0.12909 Eigenvalues --- 0.15543 0.15608 0.15805 0.15965 0.15988 Eigenvalues --- 0.15990 0.16003 0.16007 0.16015 0.16130 Eigenvalues --- 0.16210 0.16635 0.19005 0.20535 0.22041 Eigenvalues --- 0.22536 0.22927 0.23242 0.23566 0.23741 Eigenvalues --- 0.23914 0.24265 0.24395 0.24773 0.24910 Eigenvalues --- 0.25080 0.25151 0.25322 0.25840 0.25969 Eigenvalues --- 0.27109 0.28239 0.32104 0.33292 0.34092 Eigenvalues --- 0.34429 0.34610 0.34949 0.35208 0.35313 Eigenvalues --- 0.35358 0.35379 0.35455 0.35540 0.35658 Eigenvalues --- 0.35824 0.35905 0.36323 0.36579 0.39594 Eigenvalues --- 0.40081 0.40527 0.40993 0.41753 0.42368 Eigenvalues --- 0.43318 0.43675 0.44572 0.45302 0.45489 Eigenvalues --- 0.46223 0.46515 0.46633 0.46982 0.48888 Eigenvalues --- 0.49230 0.51274 0.51533 0.52017 0.52138 Eigenvalues --- 0.53689 0.53878 0.54373 0.55444 0.56589 Eigenvalues --- 0.59866 0.65734 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.33812250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42597 0.57403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 -0.00000 0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 0.00000 2.72241 R13 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 0.00000 -0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 -0.00000 -0.00000 0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 -0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 -0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 0.00000 2.01222 A10 2.15047 -0.00000 -0.00000 0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 -0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 -0.00000 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2.06604 A41 2.10676 0.00000 0.00000 -0.00000 0.00000 2.10676 A42 2.10948 -0.00000 -0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 -0.00000 0.00000 -0.00000 2.00771 A46 1.96476 0.00000 -0.00000 0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 -0.00000 0.00000 2.19021 A48 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 -0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 -0.00000 0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 -0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 0.00000 2.10682 A59 2.10621 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 -0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13072 D5 -2.89545 -0.00000 0.00000 -0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 0.00000 1.26809 D8 0.00279 -0.00000 -0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 -0.00000 0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 -0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 -0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 -0.00000 0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 -0.00000 0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 -0.00000 0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 -0.00000 0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 -0.00000 0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 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-0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 -0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 -0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 -0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 -0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 -0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 -0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 -0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 -0.00000 0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 -0.00000 0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 -0.00000 0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 -0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 -0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 -0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 -0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 -0.00000 0.00000 -0.00000 3.05054 D70 -0.04456 -0.00000 -0.00000 0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 -0.00001 -0.00000 -0.00001 -3.12334 D78 0.00648 -0.00000 -0.00000 -0.00000 -0.00000 0.00647 D79 -3.06458 -0.00000 -0.00005 -0.00000 -0.00005 -3.06463 D80 0.07645 -0.00000 -0.00005 -0.00000 -0.00005 0.07640 D81 0.08937 -0.00000 -0.00005 -0.00000 -0.00005 0.08932 D82 -3.05279 -0.00000 -0.00005 -0.00000 -0.00005 -3.05284 D83 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 -0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00001 -0.00000 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.409933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185018 5.343645 7.723418 2 9 0 -0.334117 7.422710 1.451701 3 9 0 2.955962 10.171521 4.811725 4 8 0 2.720121 5.928159 5.038283 5 1 0 1.770439 5.750528 5.006994 6 7 0 5.167101 6.083878 1.617365 7 7 0 4.921044 8.146133 2.518986 8 7 0 4.750318 7.190795 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168820 15.948854 11 6 0 5.168073 7.431325 1.436419 12 6 0 4.896397 5.971336 2.903401 13 6 0 4.418110 7.541569 4.817749 14 6 0 2.919274 7.320713 5.137350 15 6 0 2.016691 8.106829 4.121853 16 6 0 1.203528 7.406194 3.225192 17 6 0 0.442692 8.112281 2.303931 18 6 0 0.410093 9.510519 2.297119 19 6 0 1.250242 10.170817 3.163115 20 6 0 2.055329 9.499669 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204850 7.114838 7.599079 23 6 0 1.744937 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085446 6.428452 12.149890 27 6 0 0.734272 6.901977 13.404184 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736423 9.169573 12.537556 30 6 0 1.087122 8.685721 11.287549 31 6 0 0.194523 8.770005 14.897420 32 1 0 5.362264 7.900688 0.481599 33 1 0 4.796895 5.055715 3.467990 34 1 0 1.194182 6.323786 3.179585 35 1 0 -0.316576 10.017955 1.664579 36 1 0 2.580439 8.915162 6.605642 37 1 0 1.578745 4.609836 9.955990 38 1 0 1.225317 5.360693 12.018137 39 1 0 0.598297 6.214081 14.231566 40 1 0 0.599363 10.233989 12.694956 41 1 0 1.227925 9.367156 10.456079 42 1 0 4.677159 8.589133 4.958065 43 1 0 5.001283 6.923787 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208876 4.810200 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592304 11.725909 11.615012 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565800 5.618914 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756603 7.090988 6.362629 6.286633 26 C 4.688233 10.837665 8.447371 7.314193 7.207619 27 C 6.066643 12.011431 9.458128 8.653335 8.538868 28 C 6.771053 12.215348 9.308769 9.142209 9.043040 29 C 6.317601 11.273587 8.100539 8.407194 8.334772 30 C 5.007782 10.017935 6.901917 7.023116 6.966179 31 C 8.195628 13.523388 10.550405 10.566802 10.460463 32 H 8.311275 5.798130 5.449491 5.624513 6.164705 33 H 5.001347 5.999614 5.600547 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636851 37 H 2.427019 9.159379 7.700164 5.217716 5.082370 38 H 4.400674 10.878112 8.835813 7.160644 7.043100 39 H 6.755097 12.870708 10.485863 9.439297 9.310291 40 H 7.151640 11.626928 8.228171 9.036726 8.976503 41 H 4.957026 9.343430 5.957504 6.588313 6.562534 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917388 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187084 4.483640 4.554395 6.619285 13.696532 18 C 5.901954 4.717993 5.056897 6.860352 13.665544 19 C 5.868066 4.241348 4.606465 6.137780 12.895850 20 C 5.216099 3.514283 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390760 26 C 11.301006 10.507928 9.461361 3.719365 4.831937 27 C 12.619365 11.728790 10.727916 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182077 10.905514 10.120239 4.214064 3.512403 30 C 10.813338 9.585291 8.770174 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275766 4.200814 3.671068 5.784935 13.146255 35 H 6.749067 5.627290 6.073854 7.770423 14.311127 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887372 7.675360 3.343944 7.714777 38 H 11.146153 10.566501 9.434376 4.079138 5.631119 39 H 13.416743 12.633428 11.584833 5.824414 3.488199 40 H 12.680721 11.251063 10.571943 4.851566 3.494553 41 H 10.218605 8.838974 8.129049 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553318 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840186 7.194199 5.649270 4.742800 5.854504 24 C 9.038709 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164720 7.039641 26 C 11.508782 10.011487 8.130558 7.303067 8.254305 27 C 12.773652 11.333835 9.365181 8.560965 9.447641 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078753 10.970462 8.706356 7.933863 8.578611 30 C 10.736500 9.600645 7.366334 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068285 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816004 38 H 11.480662 9.845208 8.172866 7.352306 8.397549 39 H 13.641126 12.118577 10.245640 9.450732 10.382708 40 H 12.469269 11.511266 9.158730 8.425353 8.946045 41 H 10.031275 9.057164 6.730588 5.944533 6.506381 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442498 7.632138 8.228902 7.774987 6.664256 24 C 6.548165 7.632993 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090263 8.413624 7.413069 26 C 8.978874 10.009562 10.345644 9.736251 8.728365 27 C 10.202270 11.169846 11.413872 10.762482 9.809611 28 C 10.435854 11.302313 11.375266 10.634158 9.760378 29 C 9.489353 10.292290 10.251306 9.441750 8.608129 30 C 8.164088 9.024938 9.053534 8.260662 7.359587 31 C 11.794871 12.613095 12.623883 11.864684 11.042348 32 H 5.006687 5.250510 5.514678 5.408580 5.112416 33 H 4.300697 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491863 9.167374 8.784963 7.691972 38 H 9.027759 10.126675 10.601124 10.077169 9.028346 39 H 11.087277 12.078735 12.382768 11.772484 10.809142 40 H 9.901408 10.606582 10.424694 9.554246 8.809714 41 H 7.492109 8.285459 8.201099 7.337145 6.473072 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663705 5.293825 6.643467 7.240342 8.685825 34 H 3.877741 4.602081 6.253338 6.588729 7.958012 35 H 6.017129 7.071348 9.156690 8.892019 9.919583 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854337 2.718672 2.747686 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406977 41 H 4.470591 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929363 7.120866 43 H 2.774187 3.498323 5.239631 5.405989 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514298 13.762591 13.980086 12.975152 11.647388 33 H 9.541208 10.892269 11.450228 10.754919 9.385353 34 H 8.971576 10.251256 10.625562 9.791817 8.445666 35 H 11.171032 12.191469 12.097577 10.956742 9.815639 36 H 6.257589 7.326760 7.313277 6.217132 4.919643 37 H 2.892042 4.225764 5.273534 5.307088 4.315968 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324139 9.472580 9.582962 8.562418 7.277366 43 H 7.728052 8.977304 9.336688 8.525132 7.200933 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830238 0.000000 35 H 13.301379 6.175070 7.350082 4.269019 0.000000 36 H 8.629440 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719552 7.255993 7.000370 10.079062 38 H 4.579980 12.516293 9.271148 8.890924 11.457037 39 H 2.671917 14.649287 11.611400 11.068577 13.161900 40 H 2.675443 13.315239 11.382912 10.304649 11.070449 41 H 4.598915 10.896492 8.953182 7.887371 8.949833 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615565 2.222869 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537867 6.331841 4.959730 4.303583 0.000000 41 H 4.106027 4.796379 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496037 10.405566 8.899070 43 H 3.321997 6.072242 7.688396 9.799417 9.056378 41 42 43 41 H 0.000000 42 H 6.536872 0.000000 43 H 6.686803 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436979067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000041 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2046 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000390 -0.000000011 -0.000000049 2 9 -0.000000802 -0.000000209 0.000000383 3 9 -0.000000647 0.000000104 -0.000000103 4 8 -0.000000089 0.000000086 -0.000000112 5 1 -0.000000066 -0.000000013 0.000000034 6 7 -0.000000631 0.000000420 -0.000000476 7 7 -0.000000722 0.000000395 -0.000000412 8 7 -0.000000481 0.000000344 -0.000000407 9 7 0.000000264 -0.000000077 0.000000050 10 7 0.000001185 -0.000000399 0.000000365 11 6 -0.000000814 0.000000446 -0.000000454 12 6 -0.000000411 0.000000380 -0.000000430 13 6 -0.000000305 0.000000296 -0.000000344 14 6 -0.000000247 0.000000093 -0.000000103 15 6 -0.000000482 0.000000048 0.000000023 16 6 -0.000000553 -0.000000058 0.000000122 17 6 -0.000000765 -0.000000157 0.000000270 18 6 -0.000000927 -0.000000156 0.000000287 19 6 -0.000000855 -0.000000053 0.000000197 20 6 -0.000000637 0.000000056 0.000000064 21 6 -0.000000099 0.000000057 -0.000000043 22 6 0.000000164 0.000000004 -0.000000019 23 6 0.000000615 -0.000000076 0.000000038 24 6 0.000000519 -0.000000083 0.000000073 25 6 0.000000667 -0.000000167 0.000000124 26 6 0.000000940 -0.000000198 0.000000145 27 6 0.000001077 -0.000000279 0.000000204 28 6 0.000000939 -0.000000290 0.000000233 29 6 0.000000662 -0.000000243 0.000000219 30 6 0.000000526 -0.000000195 0.000000179 31 6 0.000001062 -0.000000334 0.000000352 32 1 -0.000001011 0.000000470 -0.000000483 33 1 -0.000000223 0.000000364 -0.000000438 34 1 -0.000000415 -0.000000064 0.000000130 35 1 -0.000001088 -0.000000211 0.000000404 36 1 -0.000000203 0.000000052 -0.000000046 37 1 0.000000813 -0.000000121 0.000000050 38 1 0.000001044 -0.000000187 0.000000112 39 1 0.000001278 -0.000000291 0.000000224 40 1 0.000000559 -0.000000267 0.000000276 41 1 0.000000322 -0.000000163 0.000000169 42 1 -0.000000414 0.000000330 -0.000000367 43 1 -0.000000138 0.000000357 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000448 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 0.000000011 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -2.55D-11 DEPred=-1.41D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00349 0.00410 0.00501 0.00908 Eigenvalues --- 0.01239 0.01503 0.01532 0.01714 0.01786 Eigenvalues --- 0.01814 0.01869 0.01932 0.02017 0.02061 Eigenvalues --- 0.02063 0.02079 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02177 0.02200 0.02207 0.02246 Eigenvalues --- 0.02286 0.02310 0.02388 0.02481 0.02502 Eigenvalues --- 0.02560 0.03407 0.04476 0.04680 0.04930 Eigenvalues --- 0.05527 0.06176 0.06410 0.07257 0.07427 Eigenvalues --- 0.07886 0.08221 0.09441 0.12572 0.12924 Eigenvalues --- 0.15532 0.15621 0.15787 0.15963 0.15986 Eigenvalues --- 0.15991 0.16002 0.16007 0.16015 0.16124 Eigenvalues --- 0.16210 0.16694 0.19009 0.20475 0.22040 Eigenvalues --- 0.22546 0.22915 0.23225 0.23565 0.23740 Eigenvalues --- 0.23912 0.24269 0.24401 0.24765 0.24910 Eigenvalues --- 0.25079 0.25155 0.25330 0.25841 0.25984 Eigenvalues --- 0.27077 0.28235 0.32106 0.33287 0.34055 Eigenvalues --- 0.34418 0.34610 0.34949 0.35207 0.35313 Eigenvalues --- 0.35358 0.35379 0.35456 0.35541 0.35656 Eigenvalues --- 0.35820 0.35905 0.36295 0.36570 0.39565 Eigenvalues --- 0.40066 0.40536 0.40972 0.41748 0.42368 Eigenvalues --- 0.43338 0.43685 0.44542 0.45301 0.45506 Eigenvalues --- 0.46231 0.46517 0.46630 0.47000 0.48890 Eigenvalues --- 0.49192 0.51293 0.51502 0.52017 0.52139 Eigenvalues --- 0.53692 0.53852 0.54377 0.55436 0.56583 Eigenvalues --- 0.59850 0.65649 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.86025129D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.68959 0.31041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 -0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 -0.00000 0.00000 0.00000 2.72241 R13 2.53090 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2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 0.00000 2.07013 A61 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 0.00000 2.10074 A63 2.09180 -0.00000 -0.00000 0.00000 0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 -0.00000 0.00000 -0.00000 2.09625 A67 2.09078 -0.00000 -0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 -0.00000 0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 0.00000 2.10088 A70 2.10673 0.00000 -0.00000 0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 A74 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 -0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 -0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 -0.00000 0.00000 -0.00000 -0.00146 D4 3.13072 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0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 -0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 -0.00000 -0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 -0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 -0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 -0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 -0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 -0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 -0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 -0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 -0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 -0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 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-0.00570 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.208219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185014 5.343645 7.723417 2 9 0 -0.334115 7.422717 1.451697 3 9 0 2.955966 10.171521 4.811726 4 8 0 2.720116 5.928160 5.038282 5 1 0 1.770434 5.750530 5.006993 6 7 0 5.167100 6.083873 1.617366 7 7 0 4.921046 8.146129 2.518987 8 7 0 4.750317 7.190791 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100248 9.168818 15.948856 11 6 0 5.168075 7.431321 1.436421 12 6 0 4.896394 5.971332 2.903403 13 6 0 4.418108 7.541566 4.817750 14 6 0 2.919272 7.320713 5.137349 15 6 0 2.016692 8.106831 4.121852 16 6 0 1.203528 7.406197 3.225190 17 6 0 0.442695 8.112287 2.303928 18 6 0 0.410098 9.510525 2.297117 19 6 0 1.250248 10.170821 3.163114 20 6 0 2.055332 9.499671 4.037473 21 6 0 2.567857 7.838285 6.474456 22 6 0 2.204847 7.114839 7.599079 23 6 0 1.744933 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085463 6.428454 12.149894 27 6 0 0.734289 6.901977 13.404188 28 6 0 0.556931 8.277910 13.604454 29 6 0 0.736407 9.169571 12.537553 30 6 0 1.087106 8.685720 11.287545 31 6 0 0.194525 8.770003 14.897421 32 1 0 5.362268 7.900683 0.481601 33 1 0 4.796890 5.055711 3.467992 34 1 0 1.194180 6.323790 3.179582 35 1 0 -0.316569 10.017963 1.664575 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578740 4.609837 9.955989 38 1 0 1.225349 5.360695 12.018144 39 1 0 0.598327 6.214083 14.231573 40 1 0 0.599335 10.233986 12.694950 41 1 0 1.227897 9.367154 10.456073 42 1 0 4.677160 8.589129 4.958066 43 1 0 5.001280 6.923783 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664213 5.639318 4.208876 4.810200 7 N 6.513515 5.411021 3.635987 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635493 4.766102 4.205658 4.230723 10 N 9.354796 14.603807 11.592305 11.725909 11.615012 11 C 7.265216 5.502217 4.877992 4.607103 5.207495 12 C 5.565799 5.618914 5.004852 3.048895 3.774317 13 C 4.273227 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827185 18 C 7.068094 2.372241 3.638903 5.067890 4.830270 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395147 6.632346 4.444831 4.353583 24 C 2.561577 8.533303 6.093214 4.903706 4.851043 25 C 3.994579 9.756607 7.090989 6.362629 6.286634 26 C 4.688232 10.837675 8.447370 7.314193 7.207622 27 C 6.066643 12.011440 9.458128 8.653335 8.538871 28 C 6.771053 12.215351 9.308770 9.142209 9.043040 29 C 6.317600 11.273585 8.100541 8.407194 8.334770 30 C 5.007781 10.017932 6.901919 7.023115 6.966177 31 C 8.195628 13.523392 10.550406 10.566802 10.460463 32 H 8.311274 5.798130 5.449493 5.624513 6.164705 33 H 5.001345 5.999614 5.600548 2.745900 3.465650 34 H 4.752775 2.555174 4.535727 2.437164 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159383 7.700164 5.217716 5.082371 38 H 4.400673 10.878128 8.835810 7.160643 7.043105 39 H 6.755096 12.870722 10.485862 9.439297 9.310295 40 H 7.151640 11.626921 8.228174 9.036726 8.976499 41 H 4.957026 9.343421 5.957507 6.588312 6.562529 42 H 4.938737 6.226396 2.342624 3.304120 4.063138 43 H 3.917386 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806708 14.330883 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504429 3.317528 2.957900 4.649029 12.061810 16 C 4.477001 3.855666 3.561109 5.577346 12.911171 17 C 5.187083 4.483640 4.554394 6.619287 13.696536 18 C 5.901954 4.717993 5.056897 6.860354 13.665548 19 C 5.868067 4.241349 4.606466 6.137782 12.895854 20 C 5.216099 3.514284 3.595376 5.044398 12.109378 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829188 2.306809 7.773881 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376037 2.437985 5.390760 26 C 11.301002 10.507924 9.461356 3.719364 4.831937 27 C 12.619361 11.728787 10.727912 4.859967 3.508612 28 C 13.029110 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905517 10.120241 4.214064 3.512403 30 C 10.813340 9.585294 8.770177 2.828964 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275765 4.200814 3.671067 5.784936 13.146257 35 H 6.749067 5.627290 6.073854 7.770426 14.311132 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196833 8.887371 7.675359 3.343944 7.714776 38 H 11.146145 10.566494 9.434368 4.079137 5.631119 39 H 13.416737 12.633422 11.584826 5.824413 3.488199 40 H 12.680724 11.251069 10.571948 4.851567 3.494553 41 H 10.218610 8.838981 8.129055 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570556 11.837343 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567544 4.436907 3.847903 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194197 5.649268 4.742800 5.854505 24 C 9.038708 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042898 7.011555 6.164719 7.039643 26 C 11.508778 10.011482 8.130553 7.303066 8.254308 27 C 12.773649 11.333830 9.365176 8.560964 9.447644 28 C 13.039953 11.775557 9.625854 8.842439 9.595827 29 C 12.078756 10.970464 8.706359 7.933864 8.578611 30 C 10.736502 9.600647 7.366337 6.560868 7.248890 31 C 14.412731 13.183194 10.997613 10.236391 10.948652 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911983 6.561902 5.689039 6.816005 38 H 11.480655 9.845200 8.172857 7.352304 8.397553 39 H 13.641121 12.118570 10.245634 9.450731 10.382712 40 H 12.469274 11.511270 9.158736 8.425354 8.946044 41 H 10.031280 9.057169 6.730595 5.944535 6.506379 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669101 6.088615 5.470655 4.288918 23 C 6.442500 7.632141 8.228904 7.774989 6.664257 24 C 6.548167 7.632996 7.998592 7.380339 6.304191 25 C 7.851429 8.846643 9.090266 8.413626 7.413071 26 C 8.978880 10.009570 10.345652 9.736257 8.728368 27 C 10.202276 11.169854 11.413880 10.762488 9.809614 28 C 10.435856 11.302316 11.375270 10.634161 9.760380 29 C 9.489352 10.292288 10.251306 9.441750 8.608129 30 C 8.164087 9.024936 9.053533 8.260661 7.359588 31 C 11.794874 12.613098 12.623887 11.864687 11.042350 32 H 5.006686 5.250510 5.514678 5.408581 5.112417 33 H 4.300696 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298224 8.491866 9.167377 8.784965 7.691973 38 H 9.027768 10.126687 10.601136 10.077176 9.028350 39 H 11.087285 12.078746 12.382779 11.772492 10.809146 40 H 9.901404 10.606577 10.424689 9.554244 8.809714 41 H 7.492104 8.285451 8.201093 7.337141 6.473070 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032360 11.374395 33 H 4.663704 5.293824 6.643464 7.240340 8.685823 34 H 3.877741 4.602082 6.253340 6.588731 7.958014 35 H 6.017130 7.071350 9.156693 8.892022 9.919587 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218782 4.854335 2.718672 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470594 3.766931 4.062398 2.666906 2.147770 42 H 2.704138 3.906508 6.124155 5.929362 7.120865 43 H 2.774187 3.498322 5.239628 5.405986 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514295 13.762588 13.980086 12.975155 11.647391 33 H 9.541203 10.892264 11.450226 10.754920 9.385354 34 H 8.971582 10.251262 10.625564 9.791815 8.445664 35 H 11.171042 12.191479 12.097581 10.956741 9.815637 36 H 6.257588 7.326759 7.313278 6.217133 4.919645 37 H 2.892042 4.225764 5.273533 5.307087 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324133 9.472575 9.582962 8.562422 7.277370 43 H 7.728043 8.977296 9.336686 8.525135 7.200936 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012120 5.209476 3.830237 0.000000 35 H 13.301384 6.175070 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606117 10.719551 7.255991 7.000372 10.079065 38 H 4.579980 12.516287 9.271139 8.890933 11.457051 39 H 2.671917 14.649282 11.611392 11.068585 13.161913 40 H 2.675443 13.315244 11.382915 10.304645 11.070443 41 H 4.598915 10.896497 8.953186 7.887365 8.949824 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710534 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615563 2.222871 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537870 6.331839 4.959730 4.303583 0.000000 41 H 4.106030 4.796378 4.300207 4.959094 2.481745 42 H 2.686456 7.100296 8.496027 10.405558 8.899077 43 H 3.321997 6.072240 7.688382 9.799407 9.056385 41 42 43 41 H 0.000000 42 H 6.536881 0.000000 43 H 6.686812 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436524567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2845 1261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3338 226. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000392 -0.000000016 -0.000000037 2 9 -0.000000807 -0.000000215 0.000000379 3 9 -0.000000599 0.000000145 -0.000000061 4 8 -0.000000084 0.000000105 -0.000000103 5 1 -0.000000080 -0.000000027 0.000000033 6 7 -0.000000613 0.000000441 -0.000000486 7 7 -0.000000745 0.000000377 -0.000000409 8 7 -0.000000466 0.000000369 -0.000000389 9 7 0.000000267 -0.000000039 0.000000028 10 7 0.000001186 -0.000000400 0.000000359 11 6 -0.000000810 0.000000428 -0.000000461 12 6 -0.000000433 0.000000386 -0.000000438 13 6 -0.000000319 0.000000290 -0.000000344 14 6 -0.000000219 0.000000134 -0.000000140 15 6 -0.000000496 -0.000000007 0.000000029 16 6 -0.000000528 -0.000000056 0.000000157 17 6 -0.000000749 -0.000000101 0.000000269 18 6 -0.000000916 -0.000000120 0.000000317 19 6 -0.000000909 -0.000000099 0.000000135 20 6 -0.000000687 0.000000018 0.000000017 21 6 -0.000000090 0.000000054 -0.000000078 22 6 0.000000154 -0.000000010 0.000000009 23 6 0.000000618 -0.000000100 0.000000036 24 6 0.000000516 -0.000000111 0.000000067 25 6 0.000000664 -0.000000164 0.000000139 26 6 0.000000929 -0.000000209 0.000000146 27 6 0.000001064 -0.000000276 0.000000205 28 6 0.000000934 -0.000000288 0.000000257 29 6 0.000000671 -0.000000240 0.000000234 30 6 0.000000542 -0.000000190 0.000000169 31 6 0.000001065 -0.000000338 0.000000341 32 1 -0.000001012 0.000000470 -0.000000479 33 1 -0.000000223 0.000000355 -0.000000433 34 1 -0.000000417 -0.000000056 0.000000128 35 1 -0.000001069 -0.000000229 0.000000424 36 1 -0.000000204 0.000000058 -0.000000041 37 1 0.000000813 -0.000000117 0.000000048 38 1 0.000001034 -0.000000186 0.000000109 39 1 0.000001268 -0.000000292 0.000000221 40 1 0.000000567 -0.000000262 0.000000278 41 1 0.000000332 -0.000000160 0.000000166 42 1 -0.000000414 0.000000322 -0.000000365 43 1 -0.000000130 0.000000354 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 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 0.000000009 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= 1.27D-11 DEPred=-2.21D-12 R=-5.77D+00 Trust test=-5.77D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00340 0.00411 0.00500 0.00914 Eigenvalues --- 0.01244 0.01503 0.01531 0.01715 0.01786 Eigenvalues --- 0.01815 0.01861 0.01954 0.02018 0.02063 Eigenvalues --- 0.02063 0.02071 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02175 0.02201 0.02207 0.02231 Eigenvalues --- 0.02287 0.02311 0.02388 0.02482 0.02503 Eigenvalues --- 0.02564 0.03402 0.04485 0.04680 0.04932 Eigenvalues --- 0.05527 0.06178 0.06419 0.07258 0.07437 Eigenvalues --- 0.07888 0.08225 0.09451 0.12583 0.12908 Eigenvalues --- 0.15548 0.15615 0.15807 0.15965 0.15986 Eigenvalues --- 0.15990 0.16002 0.16007 0.16016 0.16128 Eigenvalues --- 0.16207 0.16653 0.19012 0.20537 0.22042 Eigenvalues --- 0.22541 0.22927 0.23239 0.23557 0.23730 Eigenvalues --- 0.23915 0.24273 0.24399 0.24776 0.24910 Eigenvalues --- 0.25079 0.25156 0.25336 0.25840 0.25969 Eigenvalues --- 0.27115 0.28249 0.32094 0.33296 0.34091 Eigenvalues --- 0.34428 0.34611 0.34950 0.35208 0.35313 Eigenvalues --- 0.35358 0.35377 0.35455 0.35541 0.35662 Eigenvalues --- 0.35822 0.35904 0.36317 0.36577 0.39598 Eigenvalues --- 0.40064 0.40545 0.40972 0.41742 0.42369 Eigenvalues --- 0.43300 0.43669 0.44569 0.45313 0.45511 Eigenvalues --- 0.46223 0.46509 0.46634 0.46975 0.48896 Eigenvalues --- 0.49206 0.51248 0.51540 0.52048 0.52140 Eigenvalues --- 0.53666 0.53888 0.54383 0.55448 0.56589 Eigenvalues --- 0.59869 0.65720 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.31946885D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.28217765D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 -0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 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3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 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D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06461 -0.00000 0.00000 -0.00003 -0.00003 -3.06465 D80 0.07642 -0.00000 0.00000 -0.00003 -0.00003 0.07639 D81 0.08933 -0.00000 0.00000 -0.00003 -0.00003 0.08930 D82 -3.05282 -0.00000 0.00000 -0.00003 -0.00003 -3.05285 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.673564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185022 5.343644 7.723419 2 9 0 -0.334117 7.422700 1.451702 3 9 0 2.955956 10.171522 4.811724 4 8 0 2.720126 5.928159 5.038284 5 1 0 1.770444 5.750525 5.006995 6 7 0 5.167103 6.083883 1.617364 7 7 0 4.921042 8.146138 2.518985 8 7 0 4.750318 7.190799 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100250 9.168822 15.948854 11 6 0 5.168072 7.431330 1.436418 12 6 0 4.896399 5.971341 2.903400 13 6 0 4.418110 7.541573 4.817748 14 6 0 2.919276 7.320714 5.137350 15 6 0 2.016690 8.106827 4.121853 16 6 0 1.203528 7.406189 3.225193 17 6 0 0.442690 8.112274 2.303932 18 6 0 0.410087 9.510512 2.297120 19 6 0 1.250235 10.170812 3.163115 20 6 0 2.055324 9.499667 4.037473 21 6 0 2.567859 7.838285 6.474457 22 6 0 2.204852 7.114838 7.599080 23 6 0 1.744940 5.491775 9.352806 24 6 0 1.633886 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085428 6.428451 12.149886 27 6 0 0.734253 6.901975 13.404179 28 6 0 0.556930 8.277912 13.604453 29 6 0 0.736441 9.169575 12.537560 30 6 0 1.087141 8.685723 11.287553 31 6 0 0.194524 8.770006 14.897420 32 1 0 5.362262 7.900693 0.481598 33 1 0 4.796899 5.055719 3.467989 34 1 0 1.194185 6.323781 3.179586 35 1 0 -0.316583 10.017946 1.664579 36 1 0 2.580437 8.915162 6.605642 37 1 0 1.578750 4.609836 9.955991 38 1 0 1.225283 5.360690 12.018130 39 1 0 0.598263 6.214079 14.231558 40 1 0 0.599397 10.233992 12.694963 41 1 0 1.227958 9.367159 10.456087 42 1 0 4.677157 8.589137 4.958064 43 1 0 5.001285 6.923792 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664212 5.639317 4.208877 4.810199 7 N 6.513517 5.411022 3.635986 4.013768 4.674978 8 N 5.307062 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635490 4.766102 4.205658 4.230723 10 N 9.354797 14.603802 11.592302 11.725909 11.615013 11 C 7.265219 5.502218 4.877991 4.607104 5.207495 12 C 5.565802 5.618912 5.004851 3.048895 3.774317 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175374 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706098 3.604334 2.372213 4.865896 4.817619 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395141 6.632346 4.444831 4.353582 24 C 2.561577 8.533298 6.093214 4.903706 4.851043 25 C 3.994580 9.756601 7.090988 6.362630 6.286633 26 C 4.688233 10.837656 8.447372 7.314193 7.207616 27 C 6.066644 12.011423 9.458128 8.653335 8.538866 28 C 6.771053 12.215347 9.308768 9.142210 9.043040 29 C 6.317601 11.273593 8.100537 8.407194 8.334775 30 C 5.007782 10.017942 6.901915 7.023116 6.966182 31 C 8.195628 13.523388 10.550404 10.566802 10.460463 32 H 8.311276 5.798130 5.449491 5.624514 6.164705 33 H 5.001348 5.999612 5.600547 2.745900 3.465649 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217716 5.082370 38 H 4.400674 10.878097 8.835815 7.160644 7.043095 39 H 6.755097 12.870696 10.485864 9.439297 9.310287 40 H 7.151640 11.626939 8.228167 9.036726 8.976507 41 H 4.957027 9.343443 5.957500 6.588313 6.562540 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917390 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122914 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477000 3.855667 3.561109 5.577344 12.911168 17 C 5.187082 4.483641 4.554394 6.619285 13.696531 18 C 5.901953 4.717993 5.056897 6.860351 13.665542 19 C 5.868065 4.241348 4.606465 6.137779 12.895849 20 C 5.216098 3.514283 3.595375 5.044396 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989642 6.829191 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305276 9.342758 8.376040 2.437985 5.390761 26 C 11.301010 10.507932 9.461366 3.719365 4.831937 27 C 12.619368 11.728793 10.727920 4.859967 3.508612 28 C 13.029112 11.914295 11.030204 5.061411 2.592648 29 C 12.182075 10.905510 10.120235 4.214063 3.512404 30 C 10.813335 9.585287 8.770170 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275764 4.200814 3.671067 5.784935 13.146255 35 H 6.749066 5.627290 6.073854 7.770422 14.311126 36 H 6.292050 4.771854 4.192077 2.556544 9.723479 37 H 9.196836 8.887373 7.675361 3.343945 7.714778 38 H 11.146160 10.566509 9.434385 4.079139 5.631119 39 H 13.416749 12.633433 11.584839 5.824415 3.488199 40 H 12.680716 11.251057 10.571937 4.851565 3.494553 41 H 10.218600 8.838967 8.129042 2.462087 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570559 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349478 3.974876 3.590000 2.570494 1.398616 17 C 4.852371 4.977799 4.738031 3.845556 2.404651 18 C 5.263290 5.746330 5.127820 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847904 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194200 5.649271 4.742800 5.854503 24 C 9.038710 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011557 6.164720 7.039641 26 C 11.508786 10.011491 8.130564 7.303068 8.254302 27 C 12.773656 11.333839 9.365185 8.560966 9.447639 28 C 13.039954 11.775559 9.625855 8.842439 9.595825 29 C 12.078750 10.970460 8.706352 7.933862 8.578612 30 C 10.736496 9.600642 7.366329 6.560866 7.248892 31 C 14.412731 13.183196 10.997614 10.236390 10.948649 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853909 3.382667 4.179277 34 H 4.478513 3.729193 3.815794 2.793323 2.177989 35 H 6.068285 6.714527 6.204210 5.459485 3.890339 36 H 5.968122 5.266532 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480669 9.845216 8.172875 7.352308 8.397546 39 H 13.641131 12.118583 10.245647 9.450733 10.382705 40 H 12.469264 11.511261 9.158723 8.425351 8.946047 41 H 10.031269 9.057158 6.730579 5.944531 6.506385 42 H 3.739453 3.335052 1.088202 2.175130 2.830187 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442496 7.632136 8.228900 7.774986 6.664256 24 C 6.548164 7.632992 7.998587 7.380336 6.304189 25 C 7.851426 8.846638 9.090261 8.413622 7.413068 26 C 8.978868 10.009555 10.345637 9.736246 8.728363 27 C 10.202265 11.169840 11.413865 10.762478 9.809608 28 C 10.435853 11.302312 11.375265 10.634156 9.760377 29 C 9.489357 10.292294 10.251310 9.441752 8.608129 30 C 8.164092 9.024943 9.053539 8.260665 7.359588 31 C 11.794871 12.613094 12.623881 11.864683 11.042347 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300695 5.445796 6.360836 6.231850 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860887 3.898344 2.685681 37 H 7.298221 8.491862 9.167372 8.784961 7.691971 38 H 9.027751 10.126663 10.601113 10.077162 9.028343 39 H 11.087270 12.078726 12.382758 11.772478 10.809139 40 H 9.901414 10.606591 10.424702 9.554251 8.809716 41 H 7.492118 8.285470 8.201110 7.337151 6.473074 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699866 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663705 5.293826 6.643469 7.240344 8.685826 34 H 3.877741 4.602080 6.253337 6.588728 7.958012 35 H 6.017129 7.071348 9.156688 8.892017 9.919581 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218786 4.854338 2.718671 2.747686 2.166441 39 H 8.166393 6.883477 5.063478 4.656518 3.406753 40 H 6.950464 6.186650 5.913620 4.627111 3.406978 41 H 4.470589 3.766929 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929364 7.120867 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514302 13.762594 13.980086 12.975149 11.647385 33 H 9.541213 10.892274 11.450229 10.754917 9.385351 34 H 8.971570 10.251252 10.625562 9.791821 8.445671 35 H 11.171024 12.191462 12.097575 10.956747 9.815644 36 H 6.257590 7.326761 7.313277 6.217129 4.919641 37 H 2.892042 4.225764 5.273535 5.307090 4.315969 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324145 9.472585 9.582962 8.562413 7.277360 43 H 7.728060 8.977311 9.336689 8.525127 7.200927 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012118 5.209477 3.830236 0.000000 35 H 13.301378 6.175069 7.350081 4.269019 0.000000 36 H 8.629440 6.802323 5.445444 4.513847 5.832920 37 H 6.606120 10.719553 7.255995 7.000369 10.079060 38 H 4.579980 12.516300 9.271157 8.890915 11.457024 39 H 2.671917 14.649291 11.611406 11.068570 13.161888 40 H 2.675443 13.315233 11.382908 10.304656 11.070459 41 H 4.598915 10.896486 8.953176 7.887379 8.949845 42 H 10.904930 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615568 2.222867 0.000000 39 H 8.329433 4.670698 2.453710 0.000000 40 H 6.537864 6.331843 4.959730 4.303583 0.000000 41 H 4.106023 4.796381 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496048 10.405574 8.899061 43 H 3.321997 6.072244 7.688410 9.799428 9.056369 41 42 43 41 H 0.000000 42 H 6.536860 0.000000 43 H 6.686791 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437248772 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2856 1379. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000391 -0.000000009 -0.000000039 2 9 -0.000000805 -0.000000215 0.000000375 3 9 -0.000000623 0.000000112 -0.000000094 4 8 -0.000000115 0.000000065 -0.000000109 5 1 -0.000000036 -0.000000006 0.000000036 6 7 -0.000000630 0.000000412 -0.000000461 7 7 -0.000000731 0.000000388 -0.000000422 8 7 -0.000000481 0.000000340 -0.000000393 9 7 0.000000272 -0.000000091 0.000000043 10 7 0.000001181 -0.000000394 0.000000377 11 6 -0.000000807 0.000000462 -0.000000461 12 6 -0.000000409 0.000000373 -0.000000445 13 6 -0.000000306 0.000000292 -0.000000333 14 6 -0.000000239 0.000000122 -0.000000092 15 6 -0.000000466 0.000000056 0.000000044 16 6 -0.000000558 -0.000000057 0.000000116 17 6 -0.000000781 -0.000000186 0.000000261 18 6 -0.000000931 -0.000000162 0.000000264 19 6 -0.000000820 -0.000000000 0.000000226 20 6 -0.000000680 0.000000024 0.000000057 21 6 -0.000000103 0.000000028 -0.000000048 22 6 0.000000164 0.000000031 -0.000000033 23 6 0.000000618 -0.000000069 0.000000037 24 6 0.000000502 -0.000000091 0.000000071 25 6 0.000000670 -0.000000168 0.000000136 26 6 0.000000935 -0.000000201 0.000000138 27 6 0.000001074 -0.000000246 0.000000221 28 6 0.000000936 -0.000000288 0.000000246 29 6 0.000000655 -0.000000254 0.000000241 30 6 0.000000532 -0.000000196 0.000000186 31 6 0.000001078 -0.000000357 0.000000291 32 1 -0.000001011 0.000000471 -0.000000484 33 1 -0.000000224 0.000000372 -0.000000436 34 1 -0.000000417 -0.000000057 0.000000132 35 1 -0.000001101 -0.000000209 0.000000400 36 1 -0.000000197 0.000000049 -0.000000052 37 1 0.000000816 -0.000000113 0.000000045 38 1 0.000001044 -0.000000180 0.000000113 39 1 0.000001278 -0.000000286 0.000000215 40 1 0.000000561 -0.000000278 0.000000273 41 1 0.000000320 -0.000000165 0.000000168 42 1 -0.000000411 0.000000324 -0.000000370 43 1 -0.000000142 0.000000361 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000448 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 0.000000013 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= -1.36D-12 DEPred=-1.67D-12 R= 8.15D-01 Trust test= 8.15D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00346 0.00412 0.00500 0.00908 Eigenvalues --- 0.01242 0.01504 0.01531 0.01714 0.01786 Eigenvalues --- 0.01814 0.01867 0.01943 0.02017 0.02062 Eigenvalues --- 0.02063 0.02078 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02176 0.02200 0.02207 0.02241 Eigenvalues --- 0.02287 0.02311 0.02388 0.02481 0.02503 Eigenvalues --- 0.02562 0.03407 0.04490 0.04680 0.04934 Eigenvalues --- 0.05526 0.06188 0.06413 0.07257 0.07430 Eigenvalues --- 0.07891 0.08221 0.09447 0.12576 0.12919 Eigenvalues --- 0.15540 0.15614 0.15796 0.15963 0.15984 Eigenvalues --- 0.15990 0.16002 0.16007 0.16016 0.16124 Eigenvalues --- 0.16206 0.16674 0.19014 0.20516 0.22041 Eigenvalues --- 0.22544 0.22921 0.23235 0.23554 0.23728 Eigenvalues --- 0.23910 0.24277 0.24403 0.24771 0.24910 Eigenvalues --- 0.25078 0.25155 0.25343 0.25839 0.25973 Eigenvalues --- 0.27100 0.28250 0.32096 0.33294 0.34075 Eigenvalues --- 0.34426 0.34612 0.34950 0.35207 0.35313 Eigenvalues --- 0.35358 0.35378 0.35455 0.35542 0.35661 Eigenvalues --- 0.35823 0.35905 0.36311 0.36582 0.39598 Eigenvalues --- 0.40112 0.40550 0.40969 0.41746 0.42370 Eigenvalues --- 0.43317 0.43681 0.44553 0.45310 0.45511 Eigenvalues --- 0.46221 0.46516 0.46635 0.46992 0.48891 Eigenvalues --- 0.49233 0.51255 0.51516 0.52045 0.52140 Eigenvalues --- 0.53654 0.53866 0.54383 0.55452 0.56583 Eigenvalues --- 0.59863 0.65698 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.03395372D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.29938662D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 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-0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06465 0.00000 0.00000 0.00005 0.00005 -3.06460 D80 0.07639 0.00000 0.00000 0.00005 0.00005 0.07643 D81 0.08930 0.00000 0.00000 0.00005 0.00005 0.08935 D82 -3.05285 0.00000 0.00000 0.00005 0.00005 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.939861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185009 5.343645 7.723416 2 9 0 -0.334113 7.422726 1.451694 3 9 0 2.955971 10.171521 4.811727 4 8 0 2.720112 5.928160 5.038281 5 1 0 1.770429 5.750532 5.006992 6 7 0 5.167098 6.083868 1.617367 7 7 0 4.921048 8.146125 2.518989 8 7 0 4.750316 7.190787 3.460537 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100248 9.168817 15.948857 11 6 0 5.168076 7.431316 1.436422 12 6 0 4.896391 5.971328 2.903403 13 6 0 4.418108 7.541562 4.817751 14 6 0 2.919271 7.320713 5.137349 15 6 0 2.016693 8.106833 4.121852 16 6 0 1.203528 7.406202 3.225188 17 6 0 0.442697 8.112294 2.303927 18 6 0 0.410104 9.510532 2.297116 19 6 0 1.250254 10.170825 3.163114 20 6 0 2.055336 9.499673 4.037473 21 6 0 2.567856 7.838285 6.474456 22 6 0 2.204845 7.114839 7.599078 23 6 0 1.744930 5.491776 9.352805 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085482 6.428455 12.149899 27 6 0 0.734308 6.901978 13.404193 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736389 9.169569 12.537549 30 6 0 1.087088 8.685718 11.287541 31 6 0 0.194525 8.770002 14.897422 32 1 0 5.362271 7.900678 0.481603 33 1 0 4.796884 5.055707 3.467992 34 1 0 1.194178 6.323794 3.179580 35 1 0 -0.316561 10.017971 1.664574 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578733 4.609837 9.955988 38 1 0 1.225383 5.360698 12.018151 39 1 0 0.598361 6.214085 14.231581 40 1 0 0.599302 10.233982 12.694943 41 1 0 1.227864 9.367151 10.456066 42 1 0 4.677161 8.589125 4.958067 43 1 0 5.001277 6.923777 5.505824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071283 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777840 4.457069 4.581351 0.966658 0.000000 6 N 6.835541 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411021 3.635988 4.013767 4.674978 8 N 5.307059 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635495 4.766102 4.205658 4.230723 10 N 9.354796 14.603809 11.592306 11.725909 11.615012 11 C 7.265216 5.502218 4.877993 4.607103 5.207495 12 C 5.565798 5.618914 5.004853 3.048895 3.774317 13 C 4.273227 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044948 2.347316 3.638015 2.787820 2.497487 17 C 6.330239 1.343591 4.104391 4.175375 3.827186 18 C 7.068095 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658185 4.204382 2.869040 2.961244 23 C 1.694261 8.395149 6.632346 4.444831 4.353584 24 C 2.561577 8.533305 6.093214 4.903706 4.851044 25 C 3.994579 9.756609 7.090989 6.362629 6.286634 26 C 4.688232 10.837684 8.447369 7.314193 7.207625 27 C 6.066643 12.011449 9.458127 8.653335 8.538873 28 C 6.771052 12.215354 9.308771 9.142209 9.043040 29 C 6.317600 11.273580 8.100543 8.407194 8.334768 30 C 5.007781 10.017926 6.901921 7.023115 6.966174 31 C 8.195627 13.523394 10.550407 10.566802 10.460463 32 H 8.311274 5.798130 5.449493 5.624513 6.164706 33 H 5.001343 5.999614 5.600548 2.745900 3.465650 34 H 4.752776 2.555174 4.535727 2.437165 2.000032 35 H 8.050885 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159385 7.700164 5.217716 5.082371 38 H 4.400673 10.878143 8.835808 7.160643 7.043111 39 H 6.755096 12.870735 10.485861 9.439298 9.310299 40 H 7.151639 11.626911 8.228177 9.036726 8.976495 41 H 4.957026 9.343408 5.957510 6.588312 6.562524 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917384 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041538 0.000000 10 N 15.577337 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061811 16 C 4.477001 3.855666 3.561110 5.577347 12.911173 17 C 5.187084 4.483640 4.554394 6.619289 13.696538 18 C 5.901955 4.717993 5.056897 6.860355 13.665550 19 C 5.868067 4.241349 4.606466 6.137783 12.895856 20 C 5.216100 3.514285 3.595376 5.044398 12.109379 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479316 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376037 2.437985 5.390760 26 C 11.300998 10.507920 9.461351 3.719364 4.831937 27 C 12.619357 11.728783 10.727908 4.859966 3.508612 28 C 13.029110 11.914295 11.030202 5.061412 2.592648 29 C 12.182081 10.905520 10.120244 4.214065 3.512403 30 C 10.813342 9.585298 8.770180 2.828965 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023964 34 H 4.275765 4.200813 3.671067 5.784937 13.146258 35 H 6.749068 5.627290 6.073854 7.770428 14.311135 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887371 7.675358 3.343944 7.714774 38 H 11.146138 10.566486 9.434359 4.079136 5.631120 39 H 13.416732 12.633417 11.584820 5.824413 3.488199 40 H 12.680729 11.251075 10.571954 4.851568 3.494553 41 H 10.218615 8.838988 8.129062 2.462091 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570555 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620850 23 C 8.840184 7.194196 5.649267 4.742800 5.854506 24 C 9.038708 7.618479 5.694209 4.797864 5.767736 25 C 10.400501 9.042897 7.011554 6.164719 7.039644 26 C 11.508775 10.011477 8.130547 7.303065 8.254311 27 C 12.773646 11.333826 9.365171 8.560964 9.447647 28 C 13.039953 11.775556 9.625853 8.842440 9.595828 29 C 12.078758 10.970466 8.706363 7.933864 8.578610 30 C 10.736505 9.600650 7.366341 6.560869 7.248888 31 C 14.412731 13.183194 10.997613 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068286 6.714529 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689039 6.816006 38 H 11.480648 9.845191 8.172847 7.352302 8.397558 39 H 13.641116 12.118564 10.245627 9.450730 10.382716 40 H 12.469280 11.511275 9.158742 8.425356 8.946041 41 H 10.031286 9.057175 6.730604 5.944536 6.506375 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669102 6.088616 5.470656 4.288918 23 C 6.442501 7.632143 8.228906 7.774990 6.664258 24 C 6.548169 7.632998 7.998594 7.380340 6.304191 25 C 7.851430 8.846645 9.090269 8.413628 7.413071 26 C 8.978885 10.009578 10.345659 9.736262 8.728370 27 C 10.202281 11.169861 11.413887 10.762493 9.809616 28 C 10.435857 11.302318 11.375272 10.634162 9.760381 29 C 9.489349 10.292284 10.251302 9.441748 8.608129 30 C 8.164084 9.024932 9.053529 8.260659 7.359587 31 C 11.794875 12.613100 12.623889 11.864689 11.042351 32 H 5.006686 5.250510 5.514678 5.408581 5.112418 33 H 4.300697 5.445799 6.360838 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298226 8.491868 9.167378 8.784966 7.691974 38 H 9.027777 10.126699 10.601148 10.077184 9.028353 39 H 11.087292 12.078757 12.382789 11.772499 10.809149 40 H 9.901398 10.606569 10.424682 9.554240 8.809712 41 H 7.492096 8.285441 8.201083 7.337134 6.473068 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878572 10.032360 11.374394 33 H 4.663704 5.293823 6.643463 7.240339 8.685822 34 H 3.877741 4.602082 6.253341 6.588732 7.958016 35 H 6.017130 7.071351 9.156696 8.892025 9.919590 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470596 3.766932 4.062398 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929361 7.120864 43 H 2.774186 3.498321 5.239626 5.405984 6.718519 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514292 13.762586 13.980086 12.975158 11.647394 33 H 9.541198 10.892260 11.450225 10.754922 9.385357 34 H 8.971588 10.251267 10.625565 9.791812 8.445661 35 H 11.171051 12.191488 12.097584 10.956737 9.815632 36 H 6.257586 7.326759 7.313278 6.217135 4.919647 37 H 2.892043 4.225764 5.273532 5.307085 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324127 9.472570 9.582961 8.562427 7.277376 43 H 7.728035 8.977289 9.336685 8.525140 7.200942 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012121 5.209476 3.830238 0.000000 35 H 13.301387 6.175070 7.350083 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255990 7.000374 10.079068 38 H 4.579980 12.516281 9.271131 8.890943 11.457065 39 H 2.671917 14.649277 11.611386 11.068593 13.161926 40 H 2.675443 13.315249 11.382920 10.304639 11.070434 41 H 4.598915 10.896503 8.953191 7.887357 8.949813 42 H 10.904930 4.580619 3.836626 4.519504 6.150282 43 H 10.710533 5.131028 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222873 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537873 6.331837 4.959730 4.303583 0.000000 41 H 4.106034 4.796376 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496016 10.405550 8.899086 43 H 3.321997 6.072238 7.688367 9.799396 9.056394 41 42 43 41 H 0.000000 42 H 6.536892 0.000000 43 H 6.686824 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436146809 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000042 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3083 2939. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 3 cycles NFock= 3 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 0.000000374 -0.000000039 0.000000037 2 9 -0.000000790 -0.000000213 0.000000396 3 9 -0.000000497 0.000000245 0.000000043 4 8 -0.000000078 0.000000121 -0.000000101 5 1 -0.000000090 -0.000000035 0.000000029 6 7 -0.000000617 0.000000438 -0.000000521 7 7 -0.000000738 0.000000370 -0.000000381 8 7 -0.000000479 0.000000400 -0.000000399 9 7 0.000000240 -0.000000145 0.000000072 10 7 0.000001203 -0.000000423 0.000000301 11 6 -0.000000812 0.000000407 -0.000000448 12 6 -0.000000422 0.000000399 -0.000000423 13 6 -0.000000320 0.000000271 -0.000000372 14 6 -0.000000206 0.000000127 -0.000000138 15 6 -0.000000450 -0.000000200 0.000000094 16 6 -0.000000552 -0.000000036 0.000000115 17 6 -0.000000742 -0.000000079 0.000000276 18 6 -0.000000994 -0.000000310 0.000000262 19 6 -0.000000995 0.000000266 0.000000046 20 6 -0.000000678 -0.000000141 0.000000017 21 6 -0.000000108 0.000000045 -0.000000057 22 6 0.000000128 0.000000010 0.000000095 23 6 0.000000624 -0.000000056 -0.000000002 24 6 0.000000563 -0.000000060 -0.000000030 25 6 0.000000656 -0.000000201 0.000000138 26 6 0.000000944 -0.000000191 0.000000062 27 6 0.000001082 -0.000000492 0.000000136 28 6 0.000000961 -0.000000341 0.000000162 29 6 0.000000720 -0.000000115 0.000000072 30 6 0.000000569 -0.000000250 0.000000105 31 6 0.000000965 -0.000000196 0.000000703 32 1 -0.000001013 0.000000472 -0.000000482 33 1 -0.000000221 0.000000342 -0.000000431 34 1 -0.000000413 -0.000000057 0.000000135 35 1 -0.000001057 -0.000000212 0.000000431 36 1 -0.000000205 0.000000066 -0.000000043 37 1 0.000000827 -0.000000059 0.000000005 38 1 0.000001002 -0.000000151 0.000000123 39 1 0.000001238 -0.000000294 0.000000259 40 1 0.000000576 -0.000000217 0.000000315 41 1 0.000000349 -0.000000163 0.000000202 42 1 -0.000000410 0.000000336 -0.000000363 43 1 -0.000000134 0.000000358 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001238 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000056 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= 2.18D-11 DEPred=-3.94D-12 R=-5.54D+00 Trust test=-5.54D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00358 0.00415 0.00491 0.00911 Eigenvalues --- 0.01246 0.01499 0.01531 0.01714 0.01786 Eigenvalues --- 0.01815 0.01856 0.01953 0.02018 0.02061 Eigenvalues --- 0.02063 0.02065 0.02127 0.02133 0.02162 Eigenvalues --- 0.02169 0.02174 0.02201 0.02208 0.02220 Eigenvalues --- 0.02288 0.02312 0.02390 0.02482 0.02503 Eigenvalues --- 0.02564 0.03400 0.04497 0.04682 0.04937 Eigenvalues --- 0.05525 0.06191 0.06420 0.07261 0.07454 Eigenvalues --- 0.07902 0.08224 0.09453 0.12627 0.12959 Eigenvalues --- 0.15549 0.15597 0.15803 0.15956 0.15983 Eigenvalues --- 0.15990 0.16003 0.16007 0.16016 0.16127 Eigenvalues --- 0.16196 0.16629 0.19008 0.20545 0.22042 Eigenvalues --- 0.22541 0.22927 0.23243 0.23548 0.23730 Eigenvalues --- 0.23915 0.24283 0.24401 0.24785 0.24912 Eigenvalues --- 0.25080 0.25154 0.25348 0.25835 0.25946 Eigenvalues --- 0.27123 0.28262 0.32083 0.33295 0.34082 Eigenvalues --- 0.34435 0.34611 0.34951 0.35208 0.35318 Eigenvalues --- 0.35356 0.35372 0.35457 0.35542 0.35656 Eigenvalues --- 0.35837 0.35905 0.36317 0.36587 0.39611 Eigenvalues --- 0.40056 0.40519 0.40946 0.41732 0.42371 Eigenvalues --- 0.43326 0.43628 0.44586 0.45326 0.45549 Eigenvalues --- 0.46233 0.46530 0.46646 0.47003 0.48867 Eigenvalues --- 0.49295 0.51242 0.51555 0.52070 0.52154 Eigenvalues --- 0.53618 0.53842 0.54397 0.55488 0.56594 Eigenvalues --- 0.59874 0.65727 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.17493397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.22166 0.77834 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 -0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 -0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 -0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 0.00000 2.53848 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 -0.00000 0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 -0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 -0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 -0.00000 0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 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1.78443 0.00000 -0.00000 0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 0.00000 -0.00000 2.10958 A7 2.25794 0.00000 -0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 0.00000 -0.00000 2.12047 A12 1.92608 0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96378 0.00000 -0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 0.00000 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0.00000 2.10622 A60 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 0.00000 2.09065 A62 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 -0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A68 2.09152 -0.00000 -0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 -0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 -0.00000 0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 -0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 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0.00000 3.13774 D77 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D78 0.00648 -0.00000 -0.00000 0.00000 -0.00000 0.00647 D79 -3.06460 -0.00000 -0.00004 0.00000 -0.00004 -3.06464 D80 0.07643 -0.00000 -0.00004 0.00000 -0.00004 0.07640 D81 0.08935 -0.00000 -0.00004 -0.00000 -0.00004 0.08931 D82 -3.05280 -0.00000 -0.00004 -0.00000 -0.00004 -3.05284 D83 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 -0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 -0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 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=-1.947803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185020 5.343645 7.723418 2 9 0 -0.334117 7.422706 1.451701 3 9 0 2.955960 10.171521 4.811724 4 8 0 2.720123 5.928159 5.038283 5 1 0 1.770441 5.750527 5.006994 6 7 0 5.167102 6.083879 1.617365 7 7 0 4.921044 8.146134 2.518986 8 7 0 4.750318 7.190796 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168821 15.948854 11 6 0 5.168073 7.431327 1.436419 12 6 0 4.896398 5.971338 2.903401 13 6 0 4.418110 7.541571 4.817749 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016691 8.106828 4.121853 16 6 0 1.203528 7.406192 3.225192 17 6 0 0.442691 8.112279 2.303931 18 6 0 0.410091 9.510517 2.297119 19 6 0 1.250239 10.170816 3.163115 20 6 0 2.055327 9.499668 4.037473 21 6 0 2.567859 7.838285 6.474456 22 6 0 2.204850 7.114839 7.599079 23 6 0 1.744938 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085440 6.428452 12.149889 27 6 0 0.734265 6.901976 13.404182 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736429 9.169573 12.537558 30 6 0 1.087129 8.685722 11.287550 31 6 0 0.194524 8.770005 14.897420 32 1 0 5.362263 7.900689 0.481599 33 1 0 4.796897 5.055716 3.467990 34 1 0 1.194183 6.323784 3.179585 35 1 0 -0.316579 10.017952 1.664579 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578747 4.609836 9.955990 38 1 0 1.225305 5.360692 12.018134 39 1 0 0.598285 6.214080 14.231563 40 1 0 0.599375 10.233990 12.694958 41 1 0 1.227937 9.367157 10.456082 42 1 0 4.677158 8.589134 4.958065 43 1 0 5.001284 6.923789 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208876 4.810199 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592303 11.725909 11.615013 11 C 7.265218 5.502218 4.877991 4.607103 5.207495 12 C 5.565801 5.618914 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529084 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604335 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204381 2.869040 2.961244 23 C 1.694261 8.395142 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093213 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286634 26 C 4.688233 10.837661 8.447371 7.314193 7.207618 27 C 6.066643 12.011428 9.458128 8.653335 8.538868 28 C 6.771053 12.215347 9.308769 9.142209 9.043040 29 C 6.317601 11.273590 8.100538 8.407194 8.334773 30 C 5.007782 10.017937 6.901916 7.023116 6.966180 31 C 8.195628 13.523388 10.550405 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624513 6.164705 33 H 5.001347 5.999614 5.600548 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437165 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222070 3.376138 3.636851 37 H 2.427018 9.159379 7.700164 5.217716 5.082370 38 H 4.400673 10.878107 8.835813 7.160644 7.043098 39 H 6.755097 12.870704 10.485863 9.439297 9.310290 40 H 7.151640 11.626932 8.228169 9.036726 8.976505 41 H 4.957026 9.343435 5.957502 6.588313 6.562536 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917389 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187083 4.483641 4.554395 6.619285 13.696532 18 C 5.901954 4.717993 5.056897 6.860351 13.665543 19 C 5.868067 4.241349 4.606466 6.137780 12.895850 20 C 5.216099 3.514284 3.595376 5.044396 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390761 26 C 11.301007 10.507930 9.461362 3.719365 4.831937 27 C 12.619366 11.728791 10.727918 4.859967 3.508612 28 C 13.029111 11.914295 11.030204 5.061412 2.592648 29 C 12.182076 10.905513 10.120237 4.214064 3.512404 30 C 10.813337 9.585290 8.770172 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275765 4.200814 3.671067 5.784935 13.146256 35 H 6.749067 5.627290 6.073855 7.770423 14.311127 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887372 7.675360 3.343944 7.714777 38 H 11.146155 10.566504 9.434379 4.079138 5.631119 39 H 13.416745 12.633430 11.584835 5.824414 3.488199 40 H 12.680719 11.251061 10.571941 4.851566 3.494553 41 H 10.218603 8.838972 8.129046 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567544 4.436907 3.847904 2.401390 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194199 5.649270 4.742800 5.854504 24 C 9.038709 7.618482 5.694212 4.797865 5.767733 25 C 10.400502 9.042900 7.011557 6.164719 7.039641 26 C 11.508783 10.011488 8.130560 7.303067 8.254304 27 C 12.773653 11.333836 9.365182 8.560965 9.447640 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078752 10.970461 8.706355 7.933862 8.578611 30 C 10.736499 9.600644 7.366332 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816003 38 H 11.480664 9.845210 8.172869 7.352307 8.397548 39 H 13.641128 12.118579 10.245643 9.450732 10.382707 40 H 12.469268 11.511264 9.158728 8.425352 8.946046 41 H 10.031273 9.057162 6.730585 5.944532 6.506383 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442497 7.632137 8.228901 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978872 10.009559 10.345641 9.736249 8.728364 27 C 10.202268 11.169844 11.413869 10.762481 9.809610 28 C 10.435853 11.302313 11.375266 10.634157 9.760378 29 C 9.489355 10.292291 10.251308 9.441751 8.608129 30 C 8.164090 9.024940 9.053536 8.260663 7.359588 31 C 11.794871 12.613094 12.623882 11.864684 11.042348 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491863 9.167373 8.784962 7.691972 38 H 9.027756 10.126670 10.601120 10.077166 9.028345 39 H 11.087274 12.078732 12.382764 11.772482 10.809141 40 H 9.901410 10.606585 10.424697 9.554248 8.809715 41 H 7.492113 8.285463 8.201103 7.337147 6.473073 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546780 4.968493 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663704 5.293825 6.643467 7.240343 8.685825 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017129 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718672 2.747686 2.166441 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406978 41 H 4.470591 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929364 7.120867 43 H 2.774187 3.498324 5.239632 5.405990 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514299 13.762592 13.980086 12.975151 11.647387 33 H 9.541210 10.892271 11.450228 10.754918 9.385352 34 H 8.971574 10.251254 10.625562 9.791818 8.445668 35 H 11.171029 12.191467 12.097576 10.956744 9.815641 36 H 6.257589 7.326760 7.313277 6.217131 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315968 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324141 9.472582 9.582962 8.562416 7.277364 43 H 7.728054 8.977306 9.336688 8.525130 7.200930 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830237 0.000000 35 H 13.301379 6.175070 7.350082 4.269019 0.000000 36 H 8.629440 6.802324 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255993 7.000370 10.079061 38 H 4.579980 12.516296 9.271151 8.890921 11.457032 39 H 2.671917 14.649288 11.611401 11.068575 13.161896 40 H 2.675443 13.315237 11.382910 10.304651 11.070452 41 H 4.598915 10.896490 8.953179 7.887374 8.949837 42 H 10.904931 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615566 2.222868 0.000000 39 H 8.329432 4.670698 2.453710 0.000000 40 H 6.537866 6.331842 4.959730 4.303583 0.000000 41 H 4.106026 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496041 10.405569 8.899067 43 H 3.321997 6.072243 7.688400 9.799421 9.056374 41 42 43 41 H 0.000000 42 H 6.536868 0.000000 43 H 6.686798 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436987690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000004 -0.000000033 2 9 -0.000000829 -0.000000231 0.000000352 3 9 -0.000000716 0.000000050 -0.000000159 4 8 -0.000000093 0.000000073 -0.000000112 5 1 -0.000000060 -0.000000009 0.000000035 6 7 -0.000000628 0.000000432 -0.000000437 7 7 -0.000000730 0.000000429 -0.000000439 8 7 -0.000000472 0.000000322 -0.000000382 9 7 0.000000260 -0.000000075 0.000000066 10 7 0.000001179 -0.000000390 0.000000385 11 6 -0.000000812 0.000000430 -0.000000460 12 6 -0.000000418 0.000000355 -0.000000474 13 6 -0.000000307 0.000000312 -0.000000326 14 6 -0.000000253 0.000000087 -0.000000098 15 6 -0.000000481 0.000000142 0.000000024 16 6 -0.000000520 -0.000000088 0.000000170 17 6 -0.000000791 -0.000000204 0.000000242 18 6 -0.000000927 -0.000000094 0.000000285 19 6 -0.000000789 -0.000000065 0.000000270 20 6 -0.000000591 0.000000080 0.000000079 21 6 -0.000000099 0.000000066 -0.000000044 22 6 0.000000173 -0.000000004 -0.000000054 23 6 0.000000616 -0.000000058 0.000000038 24 6 0.000000514 -0.000000118 0.000000104 25 6 0.000000667 -0.000000163 0.000000117 26 6 0.000000941 -0.000000187 0.000000121 27 6 0.000001070 -0.000000264 0.000000213 28 6 0.000000934 -0.000000274 0.000000246 29 6 0.000000664 -0.000000253 0.000000231 30 6 0.000000528 -0.000000215 0.000000194 31 6 0.000001080 -0.000000360 0.000000288 32 1 -0.000001012 0.000000471 -0.000000477 33 1 -0.000000223 0.000000374 -0.000000439 34 1 -0.000000418 -0.000000075 0.000000124 35 1 -0.000001106 -0.000000204 0.000000386 36 1 -0.000000201 0.000000045 -0.000000048 37 1 0.000000814 -0.000000108 0.000000040 38 1 0.000001045 -0.000000182 0.000000118 39 1 0.000001281 -0.000000289 0.000000223 40 1 0.000000556 -0.000000274 0.000000276 41 1 0.000000318 -0.000000160 0.000000169 42 1 -0.000000417 0.000000325 -0.000000370 43 1 -0.000000134 0.000000355 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000448 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 0.000000020 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -1.36D-11 DEPred=-1.95D-11 R= 7.00D-01 Trust test= 7.00D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00357 0.00412 0.00498 0.00896 Eigenvalues --- 0.01235 0.01503 0.01531 0.01713 0.01786 Eigenvalues --- 0.01814 0.01874 0.01918 0.02017 0.02060 Eigenvalues --- 0.02063 0.02080 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02177 0.02200 0.02207 0.02256 Eigenvalues --- 0.02287 0.02312 0.02389 0.02482 0.02503 Eigenvalues --- 0.02561 0.03411 0.04501 0.04682 0.04939 Eigenvalues --- 0.05522 0.06160 0.06408 0.07256 0.07429 Eigenvalues --- 0.07885 0.08221 0.09435 0.12564 0.12928 Eigenvalues --- 0.15522 0.15610 0.15765 0.15961 0.15980 Eigenvalues --- 0.15992 0.16003 0.16007 0.16017 0.16123 Eigenvalues --- 0.16206 0.16698 0.19022 0.20408 0.22038 Eigenvalues --- 0.22551 0.22909 0.23218 0.23550 0.23731 Eigenvalues --- 0.23902 0.24284 0.24412 0.24747 0.24909 Eigenvalues --- 0.25079 0.25157 0.25352 0.25838 0.25977 Eigenvalues --- 0.27038 0.28248 0.32091 0.33283 0.34024 Eigenvalues --- 0.34415 0.34608 0.34949 0.35207 0.35316 Eigenvalues --- 0.35356 0.35375 0.35455 0.35543 0.35654 Eigenvalues --- 0.35823 0.35906 0.36300 0.36572 0.39535 Eigenvalues --- 0.40065 0.40531 0.40974 0.41740 0.42370 Eigenvalues --- 0.43338 0.43720 0.44498 0.45304 0.45519 Eigenvalues --- 0.46220 0.46514 0.46626 0.47010 0.48889 Eigenvalues --- 0.49166 0.51277 0.51445 0.51992 0.52137 Eigenvalues --- 0.53574 0.53812 0.54406 0.55388 0.56558 Eigenvalues --- 0.59849 0.65596 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.02174707D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.74523 0.25477 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 3.35552 -0.00000 0.00000 -0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 -0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 -0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 -0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 -0.00000 0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 -0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 -0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 -0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 -0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 -0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 -0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 -0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 0.00000 2.05019 R40 2.64882 -0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 -0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 -0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 -0.00000 0.00000 0.00000 1.91508 A6 2.10958 0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 -0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 -0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 -0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 -0.00000 0.00000 0.00000 1.90958 A18 1.91892 0.00000 -0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 -0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 -0.00000 0.00000 0.00000 1.91330 A21 1.83699 -0.00000 -0.00000 0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 -0.00000 0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 -0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 -0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 -0.00000 -0.00000 0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 -0.00000 0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 -0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 -0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 -0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 -0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 -0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 -0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 0.00000 2.10026 A51 2.23666 -0.00000 -0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 -0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 -0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 -0.00000 0.00000 -0.00000 2.10682 A59 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 0.00000 2.07013 A61 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A65 2.09324 -0.00000 -0.00000 0.00000 -0.00000 2.09324 A66 2.09625 0.00000 -0.00000 0.00000 -0.00000 2.09625 A67 2.09078 -0.00000 -0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 -0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 -0.00000 0.00000 -0.00000 2.10673 A71 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 -0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 -0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 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-0.00570 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D103 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-1.826290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185017 5.343645 7.723418 2 9 0 -0.334116 7.422711 1.451699 3 9 0 2.955963 10.171521 4.811725 4 8 0 2.720120 5.928160 5.038283 5 1 0 1.770438 5.750528 5.006993 6 7 0 5.167101 6.083877 1.617366 7 7 0 4.921045 8.146132 2.518987 8 7 0 4.750317 7.190794 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948855 11 6 0 5.168074 7.431324 1.436420 12 6 0 4.896396 5.971335 2.903402 13 6 0 4.418109 7.541569 4.817749 14 6 0 2.919273 7.320714 5.137350 15 6 0 2.016691 8.106829 4.121853 16 6 0 1.203528 7.406194 3.225191 17 6 0 0.442693 8.112283 2.303929 18 6 0 0.410095 9.510520 2.297118 19 6 0 1.250243 10.170818 3.163114 20 6 0 2.055329 9.499670 4.037473 21 6 0 2.567857 7.838285 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744936 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085451 6.428453 12.149891 27 6 0 0.734276 6.901976 13.404185 28 6 0 0.556931 8.277910 13.604453 29 6 0 0.736419 9.169572 12.537556 30 6 0 1.087118 8.685721 11.287548 31 6 0 0.194524 8.770004 14.897421 32 1 0 5.362266 7.900686 0.481601 33 1 0 4.796893 5.055714 3.467991 34 1 0 1.194182 6.323787 3.179583 35 1 0 -0.316574 10.017957 1.664576 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578744 4.609837 9.955990 38 1 0 1.225325 5.360693 12.018138 39 1 0 0.598305 6.214081 14.231568 40 1 0 0.599357 10.233988 12.694955 41 1 0 1.227918 9.367156 10.456078 42 1 0 4.677159 8.589132 4.958066 43 1 0 5.001282 6.923786 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835542 5.664213 5.639318 4.208876 4.810199 7 N 6.513516 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603806 11.592304 11.725909 11.615013 11 C 7.265217 5.502218 4.877992 4.607103 5.207495 12 C 5.565799 5.618913 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497486 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604335 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658184 4.204381 2.869040 2.961244 23 C 1.694261 8.395145 6.632346 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994579 9.756605 7.090988 6.362629 6.286634 26 C 4.688232 10.837668 8.447370 7.314192 7.207620 27 C 6.066643 12.011434 9.458128 8.653335 8.538869 28 C 6.771053 12.215350 9.308769 9.142209 9.043040 29 C 6.317601 11.273588 8.100539 8.407194 8.334772 30 C 5.007782 10.017935 6.901918 7.023115 6.966179 31 C 8.195628 13.523391 10.550405 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624514 6.164705 33 H 5.001346 5.999613 5.600547 2.745900 3.465650 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222070 3.376138 3.636851 37 H 2.427018 9.159381 7.700164 5.217715 5.082370 38 H 4.400673 10.878117 8.835812 7.160643 7.043101 39 H 6.755096 12.870713 10.485863 9.439297 9.310292 40 H 7.151640 11.626928 8.228172 9.036726 8.976502 41 H 4.957026 9.343429 5.957505 6.588313 6.562533 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577337 14.374305 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649029 12.061810 16 C 4.477001 3.855667 3.561109 5.577345 12.911171 17 C 5.187083 4.483640 4.554394 6.619286 13.696535 18 C 5.901954 4.717993 5.056897 6.860353 13.665546 19 C 5.868066 4.241349 4.606465 6.137781 12.895852 20 C 5.216099 3.514284 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479318 7.989640 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390761 26 C 11.301004 10.507927 9.461359 3.719364 4.831938 27 C 12.619363 11.728789 10.727915 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182077 10.905514 10.120239 4.214064 3.512404 30 C 10.813338 9.585292 8.770174 2.828964 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275765 4.200814 3.671067 5.784936 13.146257 35 H 6.749067 5.627290 6.073854 7.770425 14.311131 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675359 3.343944 7.714777 38 H 11.146150 10.566499 9.434373 4.079137 5.631119 39 H 13.416741 12.633426 11.584831 5.824414 3.488199 40 H 12.680721 11.251065 10.571944 4.851567 3.494553 41 H 10.218606 8.838976 8.129050 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746330 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401390 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042899 7.011556 6.164719 7.039642 26 C 11.508781 10.011485 8.130556 7.303066 8.254306 27 C 12.773651 11.333833 9.365179 8.560965 9.447642 28 C 13.039953 11.775557 9.625854 8.842439 9.595826 29 C 12.078754 10.970462 8.706357 7.933863 8.578612 30 C 10.736500 9.600645 7.366334 6.560867 7.248890 31 C 14.412731 13.183195 10.997613 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665772 7.911984 6.561902 5.689039 6.816004 38 H 11.480660 9.845205 8.172863 7.352305 8.397550 39 H 13.641124 12.118574 10.245638 9.450732 10.382709 40 H 12.469271 11.511267 9.158731 8.425353 8.946045 41 H 10.031276 9.057165 6.730590 5.944534 6.506381 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372321 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288917 23 C 6.442498 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998590 7.380338 6.304190 25 C 7.851428 8.846641 9.090265 8.413625 7.413070 26 C 8.978876 10.009565 10.345646 9.736253 8.728366 27 C 10.202272 11.169849 11.413875 10.762485 9.809612 28 C 10.435855 11.302315 11.375268 10.634159 9.760379 29 C 9.489354 10.292290 10.251307 9.441751 8.608130 30 C 8.164089 9.024939 9.053535 8.260663 7.359588 31 C 11.794873 12.613097 12.623885 11.864686 11.042349 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300696 5.445797 6.360837 6.231851 5.252545 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298223 8.491865 9.167375 8.784964 7.691972 38 H 9.027762 10.126678 10.601128 10.077171 9.028347 39 H 11.087279 12.078739 12.382772 11.772487 10.809143 40 H 9.901408 10.606582 10.424694 9.554247 8.809715 41 H 7.492109 8.285458 8.201099 7.337145 6.473072 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663704 5.293825 6.643466 7.240341 8.685824 34 H 3.877741 4.602081 6.253339 6.588730 7.958013 35 H 6.017130 7.071349 9.156691 8.892021 9.919585 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940984 38 H 6.218783 4.854336 2.718672 2.747685 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950467 6.186651 5.913619 4.627111 3.406978 41 H 4.470592 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498323 5.239630 5.405988 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514297 13.762590 13.980086 12.975153 11.647389 33 H 9.541206 10.892267 11.450227 10.754919 9.385353 34 H 8.971577 10.251258 10.625563 9.791817 8.445667 35 H 11.171036 12.191473 12.097579 10.956743 9.815640 36 H 6.257588 7.326760 7.313278 6.217132 4.919643 37 H 2.892042 4.225764 5.273533 5.307088 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324137 9.472578 9.582962 8.562418 7.277367 43 H 7.728049 8.977301 9.336687 8.525132 7.200933 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209477 3.830237 0.000000 35 H 13.301383 6.175069 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719551 7.255992 7.000371 10.079064 38 H 4.579980 12.516291 9.271145 8.890926 11.457041 39 H 2.671917 14.649285 11.611397 11.068580 13.161905 40 H 2.675443 13.315240 11.382913 10.304649 11.070449 41 H 4.598915 10.896493 8.953182 7.887370 8.949832 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710535 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615565 2.222869 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537868 6.331841 4.959730 4.303584 0.000000 41 H 4.106028 4.796379 4.300207 4.959094 2.481745 42 H 2.686455 7.100296 8.496034 10.405564 8.899072 43 H 3.321997 6.072241 7.688391 9.799414 9.056379 41 42 43 41 H 0.000000 42 H 6.536874 0.000000 43 H 6.686804 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436815031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3321 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2511 1715. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000398 -0.000000016 -0.000000070 2 9 -0.000000786 -0.000000192 0.000000405 3 9 -0.000000608 0.000000132 -0.000000080 4 8 -0.000000084 0.000000100 -0.000000109 5 1 -0.000000079 -0.000000023 0.000000035 6 7 -0.000000629 0.000000420 -0.000000495 7 7 -0.000000729 0.000000360 -0.000000400 8 7 -0.000000481 0.000000365 -0.000000405 9 7 0.000000277 -0.000000019 -0.000000010 10 7 0.000001184 -0.000000397 0.000000369 11 6 -0.000000812 0.000000456 -0.000000456 12 6 -0.000000410 0.000000400 -0.000000416 13 6 -0.000000314 0.000000292 -0.000000359 14 6 -0.000000219 0.000000131 -0.000000124 15 6 -0.000000513 0.000000004 0.000000004 16 6 -0.000000551 -0.000000036 0.000000126 17 6 -0.000000738 -0.000000098 0.000000279 18 6 -0.000000897 -0.000000129 0.000000330 19 6 -0.000000919 -0.000000170 0.000000123 20 6 -0.000000692 0.000000056 0.000000037 21 6 -0.000000091 0.000000052 -0.000000081 22 6 0.000000156 0.000000005 0.000000003 23 6 0.000000620 -0.000000126 0.000000039 24 6 0.000000512 -0.000000100 0.000000085 25 6 0.000000661 -0.000000154 0.000000143 26 6 0.000000914 -0.000000213 0.000000209 27 6 0.000001047 -0.000000170 0.000000234 28 6 0.000000926 -0.000000278 0.000000286 29 6 0.000000655 -0.000000298 0.000000319 30 6 0.000000528 -0.000000146 0.000000205 31 6 0.000001108 -0.000000397 0.000000187 32 1 -0.000001012 0.000000468 -0.000000484 33 1 -0.000000222 0.000000355 -0.000000434 34 1 -0.000000414 -0.000000052 0.000000132 35 1 -0.000001063 -0.000000232 0.000000433 36 1 -0.000000203 0.000000058 -0.000000042 37 1 0.000000806 -0.000000148 0.000000071 38 1 0.000001037 -0.000000206 0.000000100 39 1 0.000001272 -0.000000286 0.000000195 40 1 0.000000575 -0.000000285 0.000000264 41 1 0.000000336 -0.000000158 0.000000154 42 1 -0.000000413 0.000000321 -0.000000365 43 1 -0.000000133 0.000000355 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000448 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 0.000000021 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= -2.46D-11 DEPred=-1.83D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00342 0.00413 0.00497 0.00909 Eigenvalues --- 0.01244 0.01503 0.01531 0.01714 0.01786 Eigenvalues --- 0.01815 0.01863 0.01956 0.02019 0.02063 Eigenvalues --- 0.02063 0.02072 0.02127 0.02132 0.02168 Eigenvalues --- 0.02170 0.02175 0.02201 0.02207 0.02234 Eigenvalues --- 0.02288 0.02312 0.02389 0.02482 0.02503 Eigenvalues --- 0.02566 0.03407 0.04510 0.04682 0.04940 Eigenvalues --- 0.05524 0.06164 0.06421 0.07258 0.07441 Eigenvalues --- 0.07889 0.08227 0.09452 0.12578 0.12902 Eigenvalues --- 0.15555 0.15607 0.15809 0.15961 0.15983 Eigenvalues --- 0.15990 0.16003 0.16007 0.16018 0.16127 Eigenvalues --- 0.16202 0.16647 0.19020 0.20526 0.22042 Eigenvalues --- 0.22543 0.22929 0.23238 0.23539 0.23717 Eigenvalues --- 0.23912 0.24287 0.24409 0.24766 0.24907 Eigenvalues --- 0.25078 0.25157 0.25357 0.25838 0.25966 Eigenvalues --- 0.27102 0.28260 0.32074 0.33299 0.34093 Eigenvalues --- 0.34430 0.34610 0.34949 0.35207 0.35311 Eigenvalues --- 0.35358 0.35380 0.35454 0.35542 0.35670 Eigenvalues --- 0.35818 0.35904 0.36322 0.36575 0.39583 Eigenvalues --- 0.40038 0.40550 0.40994 0.41766 0.42370 Eigenvalues --- 0.43271 0.43665 0.44566 0.45302 0.45500 Eigenvalues --- 0.46203 0.46507 0.46637 0.46975 0.48893 Eigenvalues --- 0.49174 0.51205 0.51552 0.52031 0.52137 Eigenvalues --- 0.53609 0.53902 0.54415 0.55466 0.56602 Eigenvalues --- 0.59877 0.65707 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.47547005D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.08507405D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 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2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89544 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 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-0.00000 -0.00000 0.01057 D27 -3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02125 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11817 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06463 -0.00000 0.00000 -0.00004 -0.00004 -3.06466 D80 0.07641 -0.00000 0.00000 -0.00004 -0.00004 0.07637 D81 0.08932 -0.00000 0.00000 -0.00004 -0.00004 0.08928 D82 -3.05283 -0.00000 0.00000 -0.00004 -0.00004 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.348221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185027 5.343645 7.723420 2 9 0 -0.334118 7.422692 1.451705 3 9 0 2.955951 10.171522 4.811723 4 8 0 2.720130 5.928159 5.038285 5 1 0 1.770449 5.750523 5.006996 6 7 0 5.167104 6.083887 1.617363 7 7 0 4.921041 8.146142 2.518984 8 7 0 4.750319 7.190803 3.460533 9 7 0 1.882938 7.714797 8.752392 10 7 0 -0.100250 9.168823 15.948853 11 6 0 5.168071 7.431335 1.436417 12 6 0 4.896402 5.971345 2.903400 13 6 0 4.418111 7.541577 4.817747 14 6 0 2.919277 7.320714 5.137350 15 6 0 2.016689 8.106825 4.121854 16 6 0 1.203528 7.406185 3.225194 17 6 0 0.442688 8.112268 2.303934 18 6 0 0.410082 9.510506 2.297121 19 6 0 1.250229 10.170808 3.163115 20 6 0 2.055320 9.499665 4.037473 21 6 0 2.567860 7.838285 6.474457 22 6 0 2.204854 7.114838 7.599080 23 6 0 1.744943 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075805 26 6 0 1.085409 6.428450 12.149882 27 6 0 0.734234 6.901974 13.404175 28 6 0 0.556930 8.277912 13.604452 29 6 0 0.736459 9.169577 12.537564 30 6 0 1.087159 8.685724 11.287557 31 6 0 0.194523 8.770007 14.897419 32 1 0 5.362259 7.900698 0.481597 33 1 0 4.796905 5.055723 3.467989 34 1 0 1.194188 6.323777 3.179587 35 1 0 -0.316590 10.017937 1.664581 36 1 0 2.580437 8.915162 6.605642 37 1 0 1.578756 4.609835 9.955992 38 1 0 1.225248 5.360686 12.018122 39 1 0 0.598229 6.214077 14.231550 40 1 0 0.599429 10.233996 12.694970 41 1 0 1.227990 9.367162 10.456094 42 1 0 4.677156 8.589142 4.958063 43 1 0 5.001288 6.923797 5.505820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071276 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777838 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664211 5.639316 4.208876 4.810198 7 N 6.513518 5.411022 3.635986 4.013768 4.674978 8 N 5.307063 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635489 4.766102 4.205658 4.230723 10 N 9.354798 14.603800 11.592301 11.725909 11.615013 11 C 7.265219 5.502217 4.877990 4.607104 5.207494 12 C 5.565803 5.618912 5.004851 3.048895 3.774316 13 C 4.273231 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466021 2.529084 16 C 5.044943 2.347316 3.638015 2.787820 2.497485 17 C 6.330233 1.343591 4.104391 4.175374 3.827183 18 C 7.068089 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658181 4.204382 2.869040 2.961244 23 C 1.694261 8.395139 6.632346 4.444831 4.353582 24 C 2.561577 8.533296 6.093214 4.903706 4.851042 25 C 3.994580 9.756599 7.090988 6.362630 6.286633 26 C 4.688233 10.837646 8.447373 7.314193 7.207613 27 C 6.066644 12.011414 9.458129 8.653335 8.538864 28 C 6.771054 12.215344 9.308768 9.142210 9.043040 29 C 6.317601 11.273598 8.100535 8.407195 8.334778 30 C 5.007782 10.017947 6.901913 7.023116 6.966185 31 C 8.195629 13.523386 10.550403 10.566803 10.460464 32 H 8.311277 5.798130 5.449491 5.624514 6.164705 33 H 5.001349 5.999611 5.600547 2.745900 3.465649 34 H 4.752771 2.555174 4.535727 2.437164 2.000029 35 H 8.050878 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159375 7.700164 5.217715 5.082369 38 H 4.400674 10.878082 8.835817 7.160644 7.043089 39 H 6.755097 12.870682 10.485865 9.439297 9.310284 40 H 7.151641 11.626950 8.228164 9.036727 8.976512 41 H 4.957027 9.343456 5.957497 6.588313 6.562546 42 H 4.938740 6.226397 2.342624 3.304120 4.063138 43 H 3.917392 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947770 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330885 13 C 3.595596 2.429558 1.440637 4.683859 12.122914 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317528 2.957900 4.649027 12.061807 16 C 4.476999 3.855667 3.561109 5.577343 12.911167 17 C 5.187082 4.483641 4.554394 6.619284 13.696530 18 C 5.901953 4.717993 5.056897 6.860350 13.665540 19 C 5.868065 4.241349 4.606465 6.137778 12.895847 20 C 5.216097 3.514284 3.595375 5.044396 12.109373 21 C 5.781466 4.612808 3.777048 2.381881 9.932438 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479321 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014012 1.343305 6.862383 25 C 10.305277 9.342759 8.376040 2.437985 5.390761 26 C 11.301014 10.507937 9.461370 3.719366 4.831937 27 C 12.619372 11.728797 10.727924 4.859968 3.508612 28 C 13.029112 11.914295 11.030204 5.061411 2.592648 29 C 12.182072 10.905507 10.120232 4.214063 3.512403 30 C 10.813333 9.585284 8.770167 2.828962 4.834357 31 C 14.432661 13.264797 12.411749 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275764 4.200814 3.671067 5.784934 13.146255 35 H 6.749065 5.627291 6.073854 7.770421 14.311123 36 H 6.292050 4.771854 4.192077 2.556544 9.723478 37 H 9.196837 8.887374 7.675362 3.343945 7.714779 38 H 11.146167 10.566516 9.434393 4.079140 5.631119 39 H 13.416754 12.633439 11.584845 5.824415 3.488199 40 H 12.680711 11.251051 10.571931 4.851565 3.494553 41 H 10.218595 8.838961 8.129035 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998213 43 H 3.981588 3.228274 2.077853 4.570560 11.837347 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274195 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349478 3.974875 3.590000 2.570494 1.398616 17 C 4.852371 4.977799 4.738031 3.845556 2.404651 18 C 5.263290 5.746329 5.127820 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847904 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580004 2.571556 3.620849 23 C 8.840188 7.194202 5.649273 4.742800 5.854502 24 C 9.038711 7.618483 5.694214 4.797865 5.767732 25 C 10.400503 9.042902 7.011558 6.164720 7.039640 26 C 11.508790 10.011496 8.130569 7.303069 8.254299 27 C 12.773659 11.333843 9.365190 8.560966 9.447636 28 C 13.039954 11.775559 9.625855 8.842439 9.595824 29 C 12.078747 10.970457 8.706349 7.933861 8.578613 30 C 10.736494 9.600640 7.366325 6.560865 7.248893 31 C 14.412731 13.183197 10.997614 10.236390 10.948649 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853910 3.382667 4.179277 34 H 4.478513 3.729193 3.815794 2.793323 2.177989 35 H 6.068285 6.714527 6.204210 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672157 37 H 9.665775 7.911987 6.561905 5.689039 6.816002 38 H 11.480676 9.845224 8.172885 7.352310 8.397541 39 H 13.641136 12.118589 10.245654 9.450734 10.382701 40 H 12.469259 11.511256 9.158717 8.425350 8.946049 41 H 10.031263 9.057152 6.730571 5.944530 6.506388 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496489 5.669098 6.088612 5.470653 4.288916 23 C 6.442495 7.632134 8.228898 7.774984 6.664255 24 C 6.548163 7.632990 7.998585 7.380334 6.304188 25 C 7.851424 8.846636 9.090259 8.413621 7.413067 26 C 8.978863 10.009547 10.345629 9.736241 8.728360 27 C 10.202260 11.169833 11.413858 10.762473 9.809606 28 C 10.435852 11.302310 11.375262 10.634154 9.760376 29 C 9.489359 10.292298 10.251314 9.441754 8.608130 30 C 8.164096 9.024948 9.053543 8.260667 7.359589 31 C 11.794869 12.613092 12.623879 11.864680 11.042345 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300694 5.445796 6.360836 6.231850 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298219 8.491860 9.167370 8.784960 7.691971 38 H 9.027742 10.126651 10.601102 10.077154 9.028340 39 H 11.087262 12.078715 12.382748 11.772471 10.809135 40 H 9.901420 10.606599 10.424709 9.554255 8.809717 41 H 7.492126 8.285480 8.201120 7.337157 6.473077 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472066 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293826 6.643470 7.240345 8.685828 34 H 3.877741 4.602080 6.253335 6.588727 7.958010 35 H 6.017129 7.071347 9.156685 8.892015 9.919578 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906510 6.124159 5.929365 7.120868 43 H 2.774188 3.498325 5.239635 5.405993 6.718527 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514305 13.762597 13.980086 12.975146 11.647382 33 H 9.541218 10.892278 11.450230 10.754915 9.385348 34 H 8.971565 10.251247 10.625561 9.791824 8.445675 35 H 11.171014 12.191453 12.097572 10.956751 9.815649 36 H 6.257591 7.326762 7.313276 6.217128 4.919639 37 H 2.892041 4.225764 5.273536 5.307091 4.315971 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324152 9.472591 9.582963 8.562408 7.277355 43 H 7.728068 8.977318 9.336690 8.525122 7.200922 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868943 4.163177 0.000000 34 H 12.012117 5.209477 3.830235 0.000000 35 H 13.301375 6.175069 7.350080 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832921 37 H 6.606121 10.719554 7.255996 7.000368 10.079058 38 H 4.579980 12.516306 9.271165 8.890906 11.457009 39 H 2.671917 14.649296 11.611413 11.068563 13.161875 40 H 2.675443 13.315228 11.382903 10.304662 11.070468 41 H 4.598915 10.896480 8.953170 7.887388 8.949857 42 H 10.904931 4.580619 3.836627 4.519504 6.150283 43 H 10.710537 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615570 2.222864 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537861 6.331845 4.959729 4.303583 0.000000 41 H 4.106019 4.796383 4.300207 4.959094 2.481745 42 H 2.686454 7.100299 8.496059 10.405582 8.899052 43 H 3.321997 6.072246 7.688424 9.799438 9.056360 41 42 43 41 H 0.000000 42 H 6.536850 0.000000 43 H 6.686779 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437544470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000032 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3338 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2847 2602. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000394 -0.000000014 -0.000000033 2 9 -0.000000819 -0.000000226 0.000000358 3 9 -0.000000618 0.000000115 -0.000000084 4 8 -0.000000124 0.000000071 -0.000000103 5 1 -0.000000029 -0.000000012 0.000000039 6 7 -0.000000615 0.000000428 -0.000000455 7 7 -0.000000752 0.000000392 -0.000000435 8 7 -0.000000466 0.000000349 -0.000000368 9 7 0.000000268 -0.000000064 0.000000058 10 7 0.000001176 -0.000000388 0.000000395 11 6 -0.000000801 0.000000443 -0.000000465 12 6 -0.000000429 0.000000365 -0.000000476 13 6 -0.000000313 0.000000291 -0.000000322 14 6 -0.000000224 0.000000138 -0.000000117 15 6 -0.000000478 0.000000082 0.000000042 16 6 -0.000000529 -0.000000069 0.000000157 17 6 -0.000000786 -0.000000176 0.000000249 18 6 -0.000000918 -0.000000096 0.000000284 19 6 -0.000000814 -0.000000067 0.000000229 20 6 -0.000000707 0.000000016 0.000000020 21 6 -0.000000096 0.000000026 -0.000000073 22 6 0.000000157 0.000000017 -0.000000035 23 6 0.000000612 -0.000000069 0.000000047 24 6 0.000000499 -0.000000122 0.000000082 25 6 0.000000671 -0.000000169 0.000000140 26 6 0.000000941 -0.000000213 0.000000115 27 6 0.000001078 -0.000000272 0.000000219 28 6 0.000000927 -0.000000277 0.000000276 29 6 0.000000656 -0.000000235 0.000000222 30 6 0.000000539 -0.000000203 0.000000168 31 6 0.000001079 -0.000000357 0.000000289 32 1 -0.000001012 0.000000469 -0.000000474 33 1 -0.000000225 0.000000371 -0.000000433 34 1 -0.000000419 -0.000000056 0.000000130 35 1 -0.000001098 -0.000000220 0.000000402 36 1 -0.000000194 0.000000053 -0.000000050 37 1 0.000000818 -0.000000102 0.000000037 38 1 0.000001047 -0.000000170 0.000000114 39 1 0.000001281 -0.000000291 0.000000220 40 1 0.000000556 -0.000000270 0.000000272 41 1 0.000000315 -0.000000166 0.000000166 42 1 -0.000000410 0.000000318 -0.000000368 43 1 -0.000000139 0.000000359 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000448 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 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= 3.05D-11 DEPred=-2.35D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00348 0.00413 0.00498 0.00901 Eigenvalues --- 0.01242 0.01505 0.01531 0.01714 0.01786 Eigenvalues --- 0.01815 0.01870 0.01942 0.02018 0.02061 Eigenvalues --- 0.02063 0.02079 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02176 0.02200 0.02207 0.02247 Eigenvalues --- 0.02287 0.02312 0.02389 0.02482 0.02503 Eigenvalues --- 0.02564 0.03409 0.04516 0.04682 0.04942 Eigenvalues --- 0.05523 0.06186 0.06414 0.07255 0.07431 Eigenvalues --- 0.07891 0.08220 0.09447 0.12564 0.12912 Eigenvalues --- 0.15543 0.15606 0.15792 0.15961 0.15980 Eigenvalues --- 0.15991 0.16003 0.16007 0.16018 0.16122 Eigenvalues --- 0.16204 0.16665 0.19023 0.20506 0.22042 Eigenvalues --- 0.22546 0.22922 0.23237 0.23533 0.23715 Eigenvalues --- 0.23907 0.24290 0.24415 0.24760 0.24908 Eigenvalues --- 0.25078 0.25155 0.25363 0.25836 0.25972 Eigenvalues --- 0.27093 0.28270 0.32077 0.33298 0.34070 Eigenvalues --- 0.34429 0.34612 0.34951 0.35207 0.35313 Eigenvalues --- 0.35358 0.35380 0.35455 0.35543 0.35667 Eigenvalues --- 0.35823 0.35905 0.36319 0.36580 0.39597 Eigenvalues --- 0.40126 0.40549 0.40985 0.41760 0.42372 Eigenvalues --- 0.43294 0.43690 0.44550 0.45315 0.45515 Eigenvalues --- 0.46210 0.46505 0.46637 0.46980 0.48904 Eigenvalues --- 0.49221 0.51210 0.51528 0.52072 0.52142 Eigenvalues --- 0.53577 0.53875 0.54399 0.55475 0.56580 Eigenvalues --- 0.59871 0.65691 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.94070779D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.18591998D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23667 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 -0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01057 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02125 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00001 0.00001 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11817 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D79 -3.06466 0.00000 0.00000 0.00007 0.00007 -3.06459 D80 0.07637 0.00000 0.00000 0.00007 0.00007 0.07644 D81 0.08928 0.00000 0.00000 0.00007 0.00007 0.08936 D82 -3.05287 0.00000 0.00000 0.00007 0.00007 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.314684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185006 5.343645 7.723416 2 9 0 -0.334113 7.422729 1.451693 3 9 0 2.955973 10.171521 4.811727 4 8 0 2.720110 5.928160 5.038281 5 1 0 1.770427 5.750533 5.006991 6 7 0 5.167098 6.083867 1.617368 7 7 0 4.921049 8.146124 2.518989 8 7 0 4.750316 7.190785 3.460538 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100247 9.168817 15.948857 11 6 0 5.168077 7.431315 1.436423 12 6 0 4.896390 5.971326 2.903403 13 6 0 4.418107 7.541561 4.817751 14 6 0 2.919270 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121852 16 6 0 1.203528 7.406203 3.225188 17 6 0 0.442698 8.112296 2.303926 18 6 0 0.410106 9.510534 2.297115 19 6 0 1.250256 10.170826 3.163114 20 6 0 2.055338 9.499674 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204844 7.114839 7.599078 23 6 0 1.744928 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085488 6.428456 12.149900 27 6 0 0.734315 6.901979 13.404194 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736382 9.169568 12.537548 30 6 0 1.087082 8.685717 11.287540 31 6 0 0.194525 8.770002 14.897422 32 1 0 5.362272 7.900677 0.481604 33 1 0 4.796882 5.055705 3.467992 34 1 0 1.194177 6.323795 3.179580 35 1 0 -0.316559 10.017974 1.664573 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578730 4.609837 9.955988 38 1 0 1.225395 5.360700 12.018154 39 1 0 0.598373 6.214086 14.231584 40 1 0 0.599291 10.233981 12.694941 41 1 0 1.227853 9.367150 10.456063 42 1 0 4.677162 8.589123 4.958068 43 1 0 5.001276 6.923775 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071284 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835541 5.664213 5.639318 4.208876 4.810200 7 N 6.513514 5.411021 3.635987 4.013767 4.674978 8 N 5.307059 5.471807 3.732313 2.864478 3.653161 9 N 2.602385 7.635496 4.766103 4.205658 4.230723 10 N 9.354796 14.603810 11.592306 11.725909 11.615012 11 C 7.265216 5.502218 4.877992 4.607103 5.207496 12 C 5.565798 5.618914 5.004852 3.048895 3.774318 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044948 2.347316 3.638015 2.787820 2.497487 17 C 6.330240 1.343591 4.104391 4.175375 3.827186 18 C 7.068096 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658186 4.204382 2.869040 2.961244 23 C 1.694261 8.395150 6.632347 4.444831 4.353585 24 C 2.561577 8.533306 6.093214 4.903706 4.851044 25 C 3.994579 9.756610 7.090989 6.362629 6.286634 26 C 4.688232 10.837688 8.447369 7.314193 7.207626 27 C 6.066643 12.011452 9.458127 8.653335 8.538874 28 C 6.771052 12.215355 9.308771 9.142209 9.043040 29 C 6.317600 11.273579 8.100543 8.407194 8.334767 30 C 5.007781 10.017925 6.901921 7.023115 6.966173 31 C 8.195627 13.523395 10.550407 10.566802 10.460463 32 H 8.311274 5.798130 5.449493 5.624513 6.164706 33 H 5.001344 5.999614 5.600548 2.745900 3.465651 34 H 4.752777 2.555174 4.535727 2.437164 2.000032 35 H 8.050885 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159386 7.700165 5.217716 5.082372 38 H 4.400673 10.878149 8.835807 7.160643 7.043113 39 H 6.755096 12.870740 10.485860 9.439298 9.310301 40 H 7.151639 11.626908 8.228178 9.036726 8.976494 41 H 4.957026 9.343404 5.957511 6.588312 6.562522 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917384 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947768 6.041538 0.000000 10 N 15.577337 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061812 16 C 4.477001 3.855666 3.561109 5.577348 12.911173 17 C 5.187084 4.483640 4.554394 6.619289 13.696538 18 C 5.901955 4.717992 5.056897 6.860356 13.665551 19 C 5.868067 4.241348 4.606465 6.137783 12.895856 20 C 5.216099 3.514284 3.595376 5.044399 12.109380 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479316 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300997 10.507919 9.461349 3.719363 4.831937 27 C 12.619356 11.728782 10.727907 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182082 10.905521 10.120245 4.214065 3.512403 30 C 10.813343 9.585298 8.770181 2.828965 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023964 34 H 4.275766 4.200814 3.671067 5.784938 13.146259 35 H 6.749067 5.627289 6.073854 7.770428 14.311136 36 H 6.292051 4.771855 4.192078 2.556544 9.723481 37 H 9.196833 8.887371 7.675358 3.343944 7.714774 38 H 11.146136 10.566483 9.434356 4.079135 5.631120 39 H 13.416730 12.633415 11.584818 5.824413 3.488199 40 H 12.680730 11.251077 10.571956 4.851569 3.494553 41 H 10.218617 8.838990 8.129064 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570555 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567544 4.436907 3.847903 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501229 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194196 5.649267 4.742800 5.854507 24 C 9.038708 7.618479 5.694209 4.797864 5.767736 25 C 10.400501 9.042897 7.011554 6.164719 7.039644 26 C 11.508773 10.011476 8.130545 7.303065 8.254312 27 C 12.773645 11.333825 9.365170 8.560964 9.447648 28 C 13.039953 11.775556 9.625853 8.842440 9.595828 29 C 12.078759 10.970467 8.706364 7.933865 8.578610 30 C 10.736506 9.600651 7.366342 6.560869 7.248888 31 C 14.412731 13.183194 10.997613 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689039 6.816006 38 H 11.480646 9.845189 8.172844 7.352302 8.397559 39 H 13.641114 12.118562 10.245624 9.450730 10.382717 40 H 12.469281 11.511276 9.158745 8.425356 8.946041 41 H 10.031288 9.057177 6.730606 5.944537 6.506374 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669102 6.088617 5.470656 4.288918 23 C 6.442502 7.632143 8.228907 7.774991 6.664259 24 C 6.548169 7.632999 7.998595 7.380341 6.304192 25 C 7.851431 8.846646 9.090270 8.413629 7.413072 26 C 8.978887 10.009581 10.345662 9.736263 8.728371 27 C 10.202283 11.169864 11.413890 10.762495 9.809617 28 C 10.435858 11.302319 11.375273 10.634163 9.760382 29 C 9.489349 10.292283 10.251301 9.441748 8.608129 30 C 8.164082 9.024930 9.053527 8.260659 7.359587 31 C 11.794875 12.613101 12.623890 11.864690 11.042352 32 H 5.006687 5.250510 5.514678 5.408581 5.112418 33 H 4.300696 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298226 8.491869 9.167379 8.784966 7.691974 38 H 9.027781 10.126704 10.601152 10.077186 9.028354 39 H 11.087295 12.078761 12.382793 11.772501 10.809150 40 H 9.901397 10.606567 10.424680 9.554238 8.809712 41 H 7.492094 8.285437 8.201080 7.337133 6.473067 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878572 10.032360 11.374394 33 H 4.663704 5.293824 6.643463 7.240339 8.685822 34 H 3.877742 4.602083 6.253342 6.588733 7.958016 35 H 6.017131 7.071352 9.156697 8.892026 9.919591 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854334 2.718673 2.747685 2.166440 39 H 8.166389 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470596 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929360 7.120864 43 H 2.774186 3.498321 5.239626 5.405984 6.718519 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514290 13.762585 13.980086 12.975158 11.647395 33 H 9.541196 10.892259 11.450225 10.754923 9.385358 34 H 8.971590 10.251269 10.625566 9.791811 8.445660 35 H 11.171055 12.191491 12.097585 10.956736 9.815631 36 H 6.257586 7.326758 7.313278 6.217135 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324125 9.472568 9.582961 8.562428 7.277377 43 H 7.728032 8.977287 9.336684 8.525141 7.200944 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012121 5.209477 3.830238 0.000000 35 H 13.301388 6.175069 7.350082 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719551 7.255990 7.000374 10.079068 38 H 4.579980 12.516279 9.271128 8.890946 11.457071 39 H 2.671917 14.649276 11.611384 11.068596 13.161931 40 H 2.675443 13.315251 11.382921 10.304637 11.070431 41 H 4.598915 10.896504 8.953193 7.887354 8.949809 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615559 2.222874 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537873 6.331837 4.959730 4.303584 0.000000 41 H 4.106035 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496012 10.405547 8.899089 43 H 3.321997 6.072238 7.688362 9.799392 9.056397 41 42 43 41 H 0.000000 42 H 6.536896 0.000000 43 H 6.686827 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436003169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000062 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2533 1384. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000386 0.000000004 -0.000000031 2 9 -0.000000819 -0.000000228 0.000000369 3 9 -0.000000619 0.000000132 -0.000000070 4 8 -0.000000101 0.000000109 -0.000000103 5 1 -0.000000065 -0.000000027 0.000000036 6 7 -0.000000646 0.000000438 -0.000000495 7 7 -0.000000725 0.000000394 -0.000000391 8 7 -0.000000489 0.000000370 -0.000000427 9 7 0.000000251 -0.000000030 0.000000015 10 7 0.000001186 -0.000000397 0.000000368 11 6 -0.000000805 0.000000407 -0.000000448 12 6 -0.000000389 0.000000384 -0.000000426 13 6 -0.000000332 0.000000303 -0.000000349 14 6 -0.000000216 0.000000116 -0.000000138 15 6 -0.000000501 0.000000000 0.000000033 16 6 -0.000000511 -0.000000056 0.000000170 17 6 -0.000000736 -0.000000119 0.000000273 18 6 -0.000000935 -0.000000127 0.000000305 19 6 -0.000000896 -0.000000047 0.000000152 20 6 -0.000000652 0.000000005 0.000000038 21 6 -0.000000099 0.000000090 -0.000000079 22 6 0.000000151 -0.000000046 0.000000001 23 6 0.000000627 -0.000000088 0.000000014 24 6 0.000000538 -0.000000138 0.000000096 25 6 0.000000652 -0.000000161 0.000000128 26 6 0.000000920 -0.000000211 0.000000168 27 6 0.000001040 -0.000000228 0.000000210 28 6 0.000000926 -0.000000281 0.000000281 29 6 0.000000680 -0.000000270 0.000000284 30 6 0.000000543 -0.000000170 0.000000190 31 6 0.000001091 -0.000000372 0.000000249 32 1 -0.000001015 0.000000471 -0.000000477 33 1 -0.000000220 0.000000359 -0.000000437 34 1 -0.000000422 -0.000000060 0.000000126 35 1 -0.000001077 -0.000000224 0.000000419 36 1 -0.000000203 0.000000049 -0.000000037 37 1 0.000000815 -0.000000110 0.000000043 38 1 0.000001024 -0.000000186 0.000000107 39 1 0.000001268 -0.000000289 0.000000203 40 1 0.000000576 -0.000000272 0.000000270 41 1 0.000000340 -0.000000159 0.000000168 42 1 -0.000000413 0.000000313 -0.000000368 43 1 -0.000000132 0.000000353 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 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 0.000000018 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= -2.77D-11 DEPred=-8.31D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00345 0.00414 0.00493 0.00906 Eigenvalues --- 0.01246 0.01502 0.01531 0.01714 0.01786 Eigenvalues --- 0.01815 0.01862 0.01955 0.02018 0.02062 Eigenvalues --- 0.02063 0.02070 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02174 0.02201 0.02208 0.02229 Eigenvalues --- 0.02288 0.02312 0.02390 0.02482 0.02503 Eigenvalues --- 0.02566 0.03407 0.04517 0.04683 0.04944 Eigenvalues --- 0.05523 0.06184 0.06421 0.07258 0.07438 Eigenvalues --- 0.07892 0.08225 0.09455 0.12581 0.12903 Eigenvalues --- 0.15551 0.15591 0.15804 0.15961 0.15981 Eigenvalues --- 0.15991 0.16003 0.16007 0.16019 0.16124 Eigenvalues --- 0.16201 0.16632 0.19024 0.20531 0.22043 Eigenvalues --- 0.22543 0.22927 0.23247 0.23519 0.23713 Eigenvalues --- 0.23906 0.24294 0.24415 0.24766 0.24908 Eigenvalues --- 0.25080 0.25156 0.25367 0.25834 0.25955 Eigenvalues --- 0.27114 0.28280 0.32068 0.33304 0.34089 Eigenvalues --- 0.34438 0.34612 0.34951 0.35208 0.35313 Eigenvalues --- 0.35358 0.35380 0.35455 0.35543 0.35670 Eigenvalues --- 0.35829 0.35905 0.36345 0.36581 0.39612 Eigenvalues --- 0.40119 0.40542 0.40990 0.41763 0.42372 Eigenvalues --- 0.43293 0.43675 0.44576 0.45316 0.45511 Eigenvalues --- 0.46203 0.46502 0.46641 0.46967 0.48906 Eigenvalues --- 0.49260 0.51186 0.51553 0.52058 0.52141 Eigenvalues --- 0.53537 0.53900 0.54407 0.55494 0.56590 Eigenvalues --- 0.59882 0.65734 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.85946134D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42627 0.57373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 -0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 -0.00000 0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 -0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 -0.00000 -0.00000 0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 0.00000 0.00000 -0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 0.00000 2.96625 R22 2.78965 0.00000 -0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 0.00000 2.63792 R25 2.62267 -0.00000 -0.00000 0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R28 2.59918 -0.00000 -0.00000 0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 -0.00000 0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R39 2.05019 0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 -0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 -0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 -0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 0.00000 -0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 -0.00000 0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96378 0.00000 -0.00000 0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 -0.00000 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2.06604 A41 2.10676 0.00000 0.00000 -0.00000 0.00000 2.10676 A42 2.10948 -0.00000 -0.00000 0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 -0.00000 0.00000 -0.00000 2.00771 A46 1.96476 0.00000 -0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 -0.00000 0.00000 2.19021 A48 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 -0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 -0.00000 0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 -0.00000 0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 -0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 -0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 -0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89545 -0.00000 0.00000 -0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 -0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 0.00000 1.26809 D8 0.00279 -0.00000 -0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 -0.00000 0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 -0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 -0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 -0.00000 0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 -0.00000 0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 -0.00000 0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 -0.00000 0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 -0.00000 0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 -0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 0.00000 0.77764 D26 0.01058 -0.00000 -0.00000 0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 -0.00000 0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13676 D31 -0.96894 0.00000 0.00000 -0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 -0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 -0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 -0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 -0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 -0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 -0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 -0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 -0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 -0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 -0.00000 0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 -0.00000 0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 -0.00000 0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 -0.00000 0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 -0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 -0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 -0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 -0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 -0.00000 -0.00000 0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 0.00000 3.13774 D77 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D78 0.00648 -0.00000 -0.00000 -0.00000 -0.00000 0.00647 D79 -3.06459 -0.00000 -0.00004 -0.00000 -0.00004 -3.06463 D80 0.07644 -0.00000 -0.00004 -0.00000 -0.00004 0.07640 D81 0.08936 -0.00000 -0.00004 -0.00000 -0.00004 0.08931 D82 -3.05280 -0.00000 -0.00004 -0.00000 -0.00004 -3.05284 D83 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 -0.00000 0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 -0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 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=-1.003288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185019 5.343645 7.723418 2 9 0 -0.334117 7.422708 1.451701 3 9 0 2.955961 10.171521 4.811724 4 8 0 2.720122 5.928159 5.038283 5 1 0 1.770440 5.750527 5.006994 6 7 0 5.167102 6.083879 1.617365 7 7 0 4.921044 8.146134 2.518986 8 7 0 4.750318 7.190795 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168820 15.948854 11 6 0 5.168073 7.431326 1.436419 12 6 0 4.896397 5.971337 2.903401 13 6 0 4.418110 7.541570 4.817749 14 6 0 2.919274 7.320714 5.137350 15 6 0 2.016691 8.106828 4.121853 16 6 0 1.203528 7.406193 3.225192 17 6 0 0.442692 8.112280 2.303931 18 6 0 0.410092 9.510518 2.297119 19 6 0 1.250241 10.170816 3.163115 20 6 0 2.055328 9.499669 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204850 7.114838 7.599079 23 6 0 1.744937 5.491776 9.352806 24 6 0 1.633885 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085443 6.428452 12.149890 27 6 0 0.734268 6.901976 13.404183 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736426 9.169573 12.537557 30 6 0 1.087126 8.685721 11.287549 31 6 0 0.194523 8.770005 14.897420 32 1 0 5.362264 7.900689 0.481599 33 1 0 4.796896 5.055715 3.467990 34 1 0 1.194182 6.323785 3.179585 35 1 0 -0.316577 10.017954 1.664579 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578746 4.609836 9.955990 38 1 0 1.225311 5.360692 12.018136 39 1 0 0.598290 6.214081 14.231564 40 1 0 0.599369 10.233989 12.694957 41 1 0 1.227931 9.367157 10.456080 42 1 0 4.677159 8.589133 4.958065 43 1 0 5.001283 6.923788 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208876 4.810200 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592304 11.725909 11.615012 11 C 7.265218 5.502218 4.877991 4.607103 5.207495 12 C 5.565801 5.618914 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632347 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756603 7.090988 6.362629 6.286633 26 C 4.688233 10.837663 8.447371 7.314193 7.207618 27 C 6.066643 12.011429 9.458128 8.653335 8.538868 28 C 6.771053 12.215347 9.308769 9.142209 9.043040 29 C 6.317601 11.273589 8.100539 8.407194 8.334772 30 C 5.007782 10.017936 6.901917 7.023116 6.966179 31 C 8.195628 13.523388 10.550405 10.566802 10.460463 32 H 8.311275 5.798130 5.449491 5.624514 6.164705 33 H 5.001347 5.999614 5.600547 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636851 37 H 2.427019 9.159379 7.700164 5.217716 5.082370 38 H 4.400674 10.878110 8.835813 7.160644 7.043099 39 H 6.755097 12.870706 10.485863 9.439298 9.310290 40 H 7.151640 11.626930 8.228170 9.036726 8.976503 41 H 4.957026 9.343432 5.957503 6.588313 6.562535 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917388 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187084 4.483641 4.554395 6.619285 13.696532 18 C 5.901954 4.717993 5.056897 6.860352 13.665544 19 C 5.868066 4.241348 4.606465 6.137780 12.895850 20 C 5.216099 3.514283 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390760 26 C 11.301007 10.507929 9.461362 3.719365 4.831937 27 C 12.619365 11.728791 10.727917 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182077 10.905513 10.120238 4.214064 3.512403 30 C 10.813337 9.585290 8.770173 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275766 4.200814 3.671068 5.784935 13.146255 35 H 6.749067 5.627290 6.073854 7.770423 14.311127 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887372 7.675360 3.343945 7.714777 38 H 11.146154 10.566502 9.434378 4.079138 5.631119 39 H 13.416744 12.633429 11.584834 5.824414 3.488199 40 H 12.680720 11.251062 10.571942 4.851566 3.494553 41 H 10.218604 8.838973 8.129047 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553318 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194199 5.649270 4.742800 5.854504 24 C 9.038709 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164720 7.039641 26 C 11.508783 10.011487 8.130559 7.303067 8.254304 27 C 12.773653 11.333835 9.365181 8.560965 9.447641 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078752 10.970462 8.706356 7.933863 8.578611 30 C 10.736499 9.600645 7.366333 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816004 38 H 11.480663 9.845209 8.172868 7.352307 8.397549 39 H 13.641127 12.118578 10.245642 9.450732 10.382707 40 H 12.469268 11.511265 9.158729 8.425353 8.946045 41 H 10.031274 9.057163 6.730586 5.944533 6.506382 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442497 7.632138 8.228901 7.774987 6.664256 24 C 6.548165 7.632993 7.998589 7.380337 6.304189 25 C 7.851426 8.846639 9.090263 8.413624 7.413069 26 C 8.978873 10.009561 10.345642 9.736250 8.728365 27 C 10.202269 11.169845 11.413871 10.762482 9.809610 28 C 10.435853 11.302313 11.375266 10.634157 9.760378 29 C 9.489354 10.292290 10.251307 9.441751 8.608129 30 C 8.164089 9.024939 9.053535 8.260663 7.359588 31 C 11.794871 12.613094 12.623883 11.864684 11.042348 32 H 5.006687 5.250510 5.514678 5.408580 5.112416 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491863 9.167374 8.784963 7.691972 38 H 9.027758 10.126673 10.601123 10.077168 9.028346 39 H 11.087276 12.078734 12.382766 11.772483 10.809141 40 H 9.901409 10.606584 10.424695 9.554247 8.809714 41 H 7.492111 8.285461 8.201101 7.337146 6.473072 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663705 5.293825 6.643467 7.240343 8.685825 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017129 7.071348 9.156690 8.892019 9.919583 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854337 2.718672 2.747686 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406977 41 H 4.470591 3.766930 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929363 7.120866 43 H 2.774187 3.498323 5.239631 5.405989 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514299 13.762592 13.980086 12.975151 11.647388 33 H 9.541209 10.892270 11.450228 10.754919 9.385353 34 H 8.971575 10.251255 10.625562 9.791818 8.445667 35 H 11.171031 12.191468 12.097576 10.956743 9.815640 36 H 6.257589 7.326760 7.313277 6.217131 4.919642 37 H 2.892042 4.225764 5.273534 5.307088 4.315968 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324140 9.472581 9.582962 8.562417 7.277365 43 H 7.728053 8.977305 9.336688 8.525131 7.200931 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830238 0.000000 35 H 13.301379 6.175070 7.350082 4.269019 0.000000 36 H 8.629440 6.802324 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255993 7.000370 10.079062 38 H 4.579980 12.516295 9.271150 8.890922 11.457035 39 H 2.671917 14.649287 11.611401 11.068576 13.161898 40 H 2.675443 13.315238 11.382911 10.304650 11.070451 41 H 4.598915 10.896491 8.953181 7.887372 8.949835 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615566 2.222869 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537866 6.331841 4.959730 4.303583 0.000000 41 H 4.106026 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496039 10.405567 8.899068 43 H 3.321997 6.072243 7.688398 9.799419 9.056376 41 42 43 41 H 0.000000 42 H 6.536870 0.000000 43 H 6.686800 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436943957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3149 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1956 1839. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000000009 -0.000000044 2 9 -0.000000799 -0.000000208 0.000000388 3 9 -0.000000636 0.000000114 -0.000000092 4 8 -0.000000089 0.000000087 -0.000000110 5 1 -0.000000066 -0.000000013 0.000000033 6 7 -0.000000626 0.000000420 -0.000000477 7 7 -0.000000728 0.000000393 -0.000000409 8 7 -0.000000478 0.000000346 -0.000000410 9 7 0.000000262 -0.000000072 0.000000052 10 7 0.000001185 -0.000000399 0.000000363 11 6 -0.000000813 0.000000447 -0.000000457 12 6 -0.000000418 0.000000380 -0.000000424 13 6 -0.000000302 0.000000293 -0.000000346 14 6 -0.000000242 0.000000085 -0.000000110 15 6 -0.000000477 0.000000033 0.000000035 16 6 -0.000000562 -0.000000064 0.000000112 17 6 -0.000000762 -0.000000151 0.000000268 18 6 -0.000000931 -0.000000158 0.000000290 19 6 -0.000000863 -0.000000051 0.000000188 20 6 -0.000000643 0.000000062 0.000000053 21 6 -0.000000098 0.000000059 -0.000000040 22 6 0.000000163 -0.000000008 -0.000000010 23 6 0.000000615 -0.000000074 0.000000033 24 6 0.000000522 -0.000000088 0.000000063 25 6 0.000000667 -0.000000166 0.000000123 26 6 0.000000939 -0.000000201 0.000000150 27 6 0.000001075 -0.000000271 0.000000206 28 6 0.000000938 -0.000000290 0.000000237 29 6 0.000000662 -0.000000247 0.000000225 30 6 0.000000525 -0.000000189 0.000000181 31 6 0.000001065 -0.000000337 0.000000344 32 1 -0.000001011 0.000000471 -0.000000485 33 1 -0.000000223 0.000000363 -0.000000439 34 1 -0.000000416 -0.000000064 0.000000130 35 1 -0.000001085 -0.000000213 0.000000406 36 1 -0.000000203 0.000000057 -0.000000046 37 1 0.000000813 -0.000000118 0.000000048 38 1 0.000001043 -0.000000186 0.000000111 39 1 0.000001278 -0.000000291 0.000000221 40 1 0.000000560 -0.000000269 0.000000275 41 1 0.000000323 -0.000000164 0.000000168 42 1 -0.000000414 0.000000332 -0.000000366 43 1 -0.000000139 0.000000357 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000448 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 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 2.36D-11 DEPred=-1.00D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00350 0.00413 0.00497 0.00897 Eigenvalues --- 0.01240 0.01504 0.01531 0.01713 0.01786 Eigenvalues --- 0.01815 0.01871 0.01937 0.02018 0.02061 Eigenvalues --- 0.02063 0.02080 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02176 0.02201 0.02207 0.02251 Eigenvalues --- 0.02287 0.02312 0.02391 0.02482 0.02503 Eigenvalues --- 0.02564 0.03412 0.04522 0.04683 0.04945 Eigenvalues --- 0.05522 0.06175 0.06414 0.07257 0.07430 Eigenvalues --- 0.07888 0.08221 0.09447 0.12565 0.12918 Eigenvalues --- 0.15539 0.15604 0.15789 0.15960 0.15978 Eigenvalues --- 0.15992 0.16003 0.16007 0.16018 0.16119 Eigenvalues --- 0.16203 0.16678 0.19027 0.20483 0.22041 Eigenvalues --- 0.22549 0.22917 0.23233 0.23518 0.23714 Eigenvalues --- 0.23904 0.24296 0.24421 0.24757 0.24908 Eigenvalues --- 0.25079 0.25157 0.25372 0.25835 0.25966 Eigenvalues --- 0.27086 0.28276 0.32067 0.33297 0.34059 Eigenvalues --- 0.34429 0.34611 0.34951 0.35206 0.35314 Eigenvalues --- 0.35358 0.35380 0.35455 0.35544 0.35666 Eigenvalues --- 0.35826 0.35906 0.36316 0.36577 0.39587 Eigenvalues --- 0.40112 0.40559 0.40979 0.41756 0.42373 Eigenvalues --- 0.43304 0.43686 0.44549 0.45315 0.45523 Eigenvalues --- 0.46216 0.46509 0.46639 0.46986 0.48902 Eigenvalues --- 0.49251 0.51191 0.51519 0.52040 0.52142 Eigenvalues --- 0.53526 0.53888 0.54413 0.55497 0.56585 Eigenvalues --- 0.59867 0.65671 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.33323026D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34775284D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06463 0.00000 0.00000 0.00005 0.00005 -3.06459 D80 0.07640 0.00000 0.00000 0.00005 0.00005 0.07645 D81 0.08931 0.00000 0.00000 0.00005 0.00005 0.08936 D82 -3.05284 0.00000 0.00000 0.00005 0.00005 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.720057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185005 5.343645 7.723415 2 9 0 -0.334111 7.422732 1.451691 3 9 0 2.955974 10.171521 4.811728 4 8 0 2.720108 5.928160 5.038281 5 1 0 1.770425 5.750534 5.006991 6 7 0 5.167096 6.083865 1.617368 7 7 0 4.921050 8.146122 2.518990 8 7 0 4.750315 7.190784 3.460538 9 7 0 1.882933 7.714798 8.752391 10 7 0 -0.100247 9.168816 15.948858 11 6 0 5.168077 7.431313 1.436423 12 6 0 4.896388 5.971324 2.903404 13 6 0 4.418107 7.541560 4.817751 14 6 0 2.919269 7.320713 5.137349 15 6 0 2.016693 8.106835 4.121851 16 6 0 1.203528 7.406205 3.225187 17 6 0 0.442699 8.112298 2.303925 18 6 0 0.410108 9.510536 2.297114 19 6 0 1.250259 10.170828 3.163113 20 6 0 2.055339 9.499675 4.037473 21 6 0 2.567854 7.838285 6.474456 22 6 0 2.204843 7.114839 7.599078 23 6 0 1.744927 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085496 6.428456 12.149902 27 6 0 0.734322 6.901979 13.404196 28 6 0 0.556932 8.277909 13.604455 29 6 0 0.736375 9.169567 12.537547 30 6 0 1.087074 8.685717 11.287539 31 6 0 0.194526 8.770001 14.897423 32 1 0 5.362273 7.900674 0.481604 33 1 0 4.796879 5.055703 3.467993 34 1 0 1.194176 6.323797 3.179578 35 1 0 -0.316555 10.017977 1.664571 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578729 4.609838 9.955987 38 1 0 1.225409 5.360701 12.018157 39 1 0 0.598387 6.214086 14.231587 40 1 0 0.599278 10.233980 12.694938 41 1 0 1.227840 9.367149 10.456061 42 1 0 4.677162 8.589122 4.958069 43 1 0 5.001275 6.923774 5.505826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071285 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664212 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635988 4.013767 4.674979 8 N 5.307058 5.471806 3.732314 2.864478 3.653161 9 N 2.602385 7.635497 4.766103 4.205658 4.230723 10 N 9.354796 14.603812 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207496 12 C 5.565796 5.618913 5.004853 3.048894 3.774317 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497487 17 C 6.330241 1.343591 4.104391 4.175375 3.827186 18 C 7.068097 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604334 2.372213 4.865896 4.817620 20 C 5.556579 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658187 4.204382 2.869040 2.961244 23 C 1.694261 8.395152 6.632346 4.444831 4.353585 24 C 2.561577 8.533308 6.093214 4.903706 4.851044 25 C 3.994579 9.756612 7.090989 6.362629 6.286634 26 C 4.688232 10.837693 8.447368 7.314193 7.207627 27 C 6.066643 12.011457 9.458127 8.653335 8.538875 28 C 6.771052 12.215357 9.308771 9.142209 9.043040 29 C 6.317600 11.273578 8.100544 8.407194 8.334766 30 C 5.007781 10.017924 6.901922 7.023115 6.966172 31 C 8.195627 13.523397 10.550408 10.566802 10.460463 32 H 8.311273 5.798129 5.449494 5.624513 6.164706 33 H 5.001342 5.999613 5.600548 2.745900 3.465650 34 H 4.752777 2.555174 4.535727 2.437164 2.000032 35 H 8.050887 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159388 7.700164 5.217716 5.082372 38 H 4.400673 10.878156 8.835806 7.160643 7.043115 39 H 6.755096 12.870746 10.485860 9.439298 9.310303 40 H 7.151639 11.626906 8.228179 9.036725 8.976492 41 H 4.957025 9.343400 5.957513 6.588312 6.562520 42 H 4.938735 6.226396 2.342624 3.304120 4.063138 43 H 3.917383 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022108 6.947768 6.041538 0.000000 10 N 15.577336 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806707 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122912 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649031 12.061812 16 C 4.477001 3.855666 3.561109 5.577348 12.911175 17 C 5.187083 4.483640 4.554394 6.619290 13.696540 18 C 5.901954 4.717992 5.056897 6.860357 13.665553 19 C 5.868067 4.241349 4.606465 6.137784 12.895858 20 C 5.216100 3.514285 3.595376 5.044399 12.109381 21 C 5.781466 4.612809 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989638 6.829186 2.306809 7.773880 24 C 8.883820 8.036627 7.014006 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300994 10.507917 9.461347 3.719363 4.831937 27 C 12.619354 11.728780 10.727905 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182083 10.905523 10.120246 4.214066 3.512403 30 C 10.813344 9.585300 8.770182 2.828965 4.834357 31 C 14.432658 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784939 13.146260 35 H 6.749067 5.627289 6.073854 7.770430 14.311139 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196831 8.887370 7.675357 3.343944 7.714774 38 H 11.146132 10.566480 9.434353 4.079135 5.631120 39 H 13.416728 12.633412 11.584815 5.824413 3.488199 40 H 12.680732 11.251079 10.571958 4.851569 3.494553 41 H 10.218619 8.838993 8.129067 2.462093 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570554 11.837341 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127819 4.377002 2.807340 19 C 5.082883 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194195 5.649266 4.742800 5.854507 24 C 9.038707 7.618478 5.694208 4.797864 5.767737 25 C 10.400500 9.042896 7.011553 6.164719 7.039645 26 C 11.508772 10.011473 8.130543 7.303064 8.254313 27 C 12.773643 11.333823 9.365168 8.560963 9.447649 28 C 13.039953 11.775555 9.625852 8.842440 9.595829 29 C 12.078760 10.970468 8.706365 7.933865 8.578610 30 C 10.736507 9.600651 7.366344 6.560869 7.248888 31 C 14.412731 13.183193 10.997612 10.236391 10.948654 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672157 37 H 9.665770 7.911981 6.561900 5.689039 6.816007 38 H 11.480643 9.845185 8.172840 7.352301 8.397561 39 H 13.641112 12.118559 10.245621 9.450729 10.382719 40 H 12.469283 11.511278 9.158747 8.425357 8.946040 41 H 10.031291 9.057179 6.730610 5.944538 6.506373 42 H 3.739453 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669103 6.088618 5.470657 4.288919 23 C 6.442503 7.632145 8.228909 7.774992 6.664259 24 C 6.548171 7.633001 7.998596 7.380342 6.304193 25 C 7.851432 8.846647 9.090271 8.413630 7.413073 26 C 8.978890 10.009585 10.345666 9.736266 8.728373 27 C 10.202286 11.169868 11.413893 10.762497 9.809618 28 C 10.435859 11.302321 11.375275 10.634165 9.760383 29 C 9.489348 10.292283 10.251301 9.441748 8.608129 30 C 8.164082 9.024929 9.053527 8.260659 7.359587 31 C 11.794877 12.613103 12.623892 11.864692 11.042353 32 H 5.006686 5.250509 5.514677 5.408581 5.112418 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298228 8.491870 9.167381 8.784967 7.691975 38 H 9.027785 10.126709 10.601157 10.077190 9.028356 39 H 11.087299 12.078766 12.382798 11.772505 10.809152 40 H 9.901395 10.606565 10.424678 9.554238 8.809712 41 H 7.492092 8.285434 8.201077 7.337131 6.473066 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625201 5.699866 4.228239 32 H 6.612635 7.825940 9.878571 10.032359 11.374394 33 H 4.663704 5.293823 6.643462 7.240338 8.685820 34 H 3.877742 4.602083 6.253343 6.588734 7.958018 35 H 6.017131 7.071353 9.156698 8.892028 9.919593 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854333 2.718674 2.747685 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906507 6.124153 5.929360 7.120863 43 H 2.774186 3.498320 5.239624 5.405983 6.718517 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514289 13.762583 13.980086 12.975160 11.647396 33 H 9.541193 10.892256 11.450224 10.754924 9.385358 34 H 8.971593 10.251271 10.625567 9.791811 8.445659 35 H 11.171060 12.191496 12.097588 10.956736 9.815630 36 H 6.257585 7.326758 7.313279 6.217136 4.919648 37 H 2.892043 4.225763 5.273531 5.307084 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324122 9.472566 9.582961 8.562430 7.277379 43 H 7.728028 8.977283 9.336683 8.525143 7.200945 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012122 5.209476 3.830237 0.000000 35 H 13.301391 6.175069 7.350082 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832921 37 H 6.606115 10.719550 7.255988 7.000376 10.079070 38 H 4.579980 12.516276 9.271124 8.890951 11.457077 39 H 2.671917 14.649274 11.611381 11.068600 13.161937 40 H 2.675443 13.315253 11.382923 10.304635 11.070429 41 H 4.598915 10.896507 8.953195 7.887352 8.949806 42 H 10.904930 4.580619 3.836627 4.519503 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615558 2.222875 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537875 6.331836 4.959730 4.303583 0.000000 41 H 4.106037 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100294 8.496008 10.405544 8.899092 43 H 3.321997 6.072237 7.688356 9.799387 9.056400 41 42 43 41 H 0.000000 42 H 6.536900 0.000000 43 H 6.686832 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435928838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2861. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2861. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2836 1270. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000009 -0.000000026 2 9 -0.000000817 -0.000000227 0.000000368 3 9 -0.000000609 0.000000136 -0.000000063 4 8 -0.000000109 0.000000099 -0.000000103 5 1 -0.000000060 -0.000000029 0.000000037 6 7 -0.000000633 0.000000438 -0.000000494 7 7 -0.000000736 0.000000388 -0.000000401 8 7 -0.000000479 0.000000373 -0.000000402 9 7 0.000000264 -0.000000044 0.000000010 10 7 0.000001184 -0.000000397 0.000000369 11 6 -0.000000804 0.000000412 -0.000000452 12 6 -0.000000406 0.000000384 -0.000000442 13 6 -0.000000329 0.000000297 -0.000000345 14 6 -0.000000209 0.000000139 -0.000000139 15 6 -0.000000490 -0.000000013 0.000000044 16 6 -0.000000510 -0.000000060 0.000000174 17 6 -0.000000752 -0.000000121 0.000000262 18 6 -0.000000934 -0.000000120 0.000000303 19 6 -0.000000899 -0.000000037 0.000000148 20 6 -0.000000666 -0.000000002 0.000000027 21 6 -0.000000102 0.000000078 -0.000000079 22 6 0.000000148 -0.000000019 0.000000013 23 6 0.000000624 -0.000000093 0.000000025 24 6 0.000000529 -0.000000127 0.000000082 25 6 0.000000655 -0.000000164 0.000000135 26 6 0.000000926 -0.000000213 0.000000152 27 6 0.000001046 -0.000000252 0.000000211 28 6 0.000000926 -0.000000278 0.000000281 29 6 0.000000680 -0.000000253 0.000000263 30 6 0.000000544 -0.000000181 0.000000180 31 6 0.000001087 -0.000000364 0.000000270 32 1 -0.000001015 0.000000469 -0.000000473 33 1 -0.000000220 0.000000360 -0.000000435 34 1 -0.000000419 -0.000000058 0.000000130 35 1 -0.000001075 -0.000000225 0.000000421 36 1 -0.000000203 0.000000047 -0.000000041 37 1 0.000000815 -0.000000105 0.000000041 38 1 0.000001026 -0.000000181 0.000000109 39 1 0.000001267 -0.000000290 0.000000208 40 1 0.000000574 -0.000000269 0.000000273 41 1 0.000000338 -0.000000161 0.000000171 42 1 -0.000000413 0.000000315 -0.000000367 43 1 -0.000000132 0.000000357 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000448 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 0.000000015 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -5.46D-12 DEPred=-3.72D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00344 0.00414 0.00493 0.00904 Eigenvalues --- 0.01246 0.01503 0.01531 0.01713 0.01786 Eigenvalues --- 0.01816 0.01864 0.01956 0.02019 0.02063 Eigenvalues --- 0.02063 0.02072 0.02127 0.02133 0.02166 Eigenvalues --- 0.02170 0.02175 0.02201 0.02207 0.02233 Eigenvalues --- 0.02288 0.02313 0.02390 0.02482 0.02503 Eigenvalues --- 0.02567 0.03408 0.04526 0.04683 0.04946 Eigenvalues --- 0.05522 0.06177 0.06421 0.07258 0.07438 Eigenvalues --- 0.07887 0.08225 0.09455 0.12583 0.12903 Eigenvalues --- 0.15555 0.15590 0.15805 0.15960 0.15980 Eigenvalues --- 0.15991 0.16003 0.16007 0.16020 0.16122 Eigenvalues --- 0.16201 0.16633 0.19028 0.20539 0.22043 Eigenvalues --- 0.22545 0.22927 0.23245 0.23506 0.23710 Eigenvalues --- 0.23904 0.24300 0.24419 0.24764 0.24908 Eigenvalues --- 0.25079 0.25156 0.25377 0.25833 0.25952 Eigenvalues --- 0.27115 0.28287 0.32053 0.33303 0.34092 Eigenvalues --- 0.34438 0.34610 0.34951 0.35207 0.35314 Eigenvalues --- 0.35358 0.35379 0.35455 0.35544 0.35669 Eigenvalues --- 0.35829 0.35905 0.36345 0.36580 0.39612 Eigenvalues --- 0.40111 0.40564 0.40992 0.41752 0.42373 Eigenvalues --- 0.43270 0.43678 0.44570 0.45317 0.45515 Eigenvalues --- 0.46210 0.46501 0.46643 0.46968 0.48904 Eigenvalues --- 0.49274 0.51146 0.51553 0.52036 0.52141 Eigenvalues --- 0.53506 0.53913 0.54428 0.55512 0.56589 Eigenvalues --- 0.59884 0.65734 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.63818317D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.30470849D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 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2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10621 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 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-0.00000 -0.00000 0.01057 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00001 -0.00001 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12467 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D79 -3.06459 -0.00000 0.00000 -0.00008 -0.00008 -3.06467 D80 0.07645 -0.00000 0.00000 -0.00008 -0.00008 0.07637 D81 0.08936 -0.00000 0.00000 -0.00009 -0.00009 0.08928 D82 -3.05279 -0.00000 0.00000 -0.00008 -0.00008 -3.05288 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00001 0.00001 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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=-1.110352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185027 5.343645 7.723420 2 9 0 -0.334115 7.422688 1.451701 3 9 0 2.955947 10.171523 4.811723 4 8 0 2.720130 5.928160 5.038285 5 1 0 1.770448 5.750523 5.006995 6 7 0 5.167105 6.083889 1.617364 7 7 0 4.921041 8.146144 2.518985 8 7 0 4.750319 7.190805 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100247 9.168823 15.948855 11 6 0 5.168072 7.431336 1.436418 12 6 0 4.896402 5.971347 2.903401 13 6 0 4.418110 7.541578 4.817748 14 6 0 2.919276 7.320715 5.137350 15 6 0 2.016688 8.106824 4.121853 16 6 0 1.203529 7.406183 3.225192 17 6 0 0.442689 8.112266 2.303931 18 6 0 0.410082 9.510503 2.297117 19 6 0 1.250227 10.170807 3.163113 20 6 0 2.055318 9.499664 4.037472 21 6 0 2.567858 7.838286 6.474457 22 6 0 2.204853 7.114839 7.599080 23 6 0 1.744943 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085405 6.428449 12.149881 27 6 0 0.734231 6.901974 13.404174 28 6 0 0.556932 8.277912 13.604453 29 6 0 0.736466 9.169577 12.537566 30 6 0 1.087164 8.685725 11.287559 31 6 0 0.194525 8.770007 14.897420 32 1 0 5.362261 7.900700 0.481599 33 1 0 4.796903 5.055725 3.467990 34 1 0 1.194190 6.323775 3.179585 35 1 0 -0.316590 10.017934 1.664576 36 1 0 2.580434 8.915162 6.605642 37 1 0 1.578758 4.609835 9.955992 38 1 0 1.225239 5.360685 12.018120 39 1 0 0.598222 6.214075 14.231548 40 1 0 0.599439 10.233996 12.694973 41 1 0 1.227999 9.367162 10.456097 42 1 0 4.677153 8.589143 4.958064 43 1 0 5.001287 6.923799 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664208 5.639317 4.208876 4.810198 7 N 6.513518 5.411022 3.635987 4.013769 4.674979 8 N 5.307063 5.471805 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205657 4.230724 10 N 9.354798 14.603806 11.592301 11.725909 11.615014 11 C 7.265219 5.502216 4.877991 4.607104 5.207495 12 C 5.565802 5.618908 5.004851 3.048894 3.774315 13 C 4.273231 5.824779 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827183 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882935 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775663 6.658183 4.204381 2.869040 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093213 4.903706 4.851043 25 C 3.994580 9.756603 7.090987 6.362629 6.286634 26 C 4.688233 10.837648 8.447372 7.314193 7.207613 27 C 6.066644 12.011417 9.458129 8.653335 8.538864 28 C 6.771054 12.215349 9.308767 9.142209 9.043042 29 C 6.317602 11.273605 8.100534 8.407195 8.334779 30 C 5.007782 10.017954 6.901912 7.023116 6.966187 31 C 8.195629 13.523391 10.550402 10.566802 10.460465 32 H 8.311277 5.798129 5.449492 5.624515 6.164705 33 H 5.001348 5.999607 5.600547 2.745898 3.465647 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808467 36 H 3.763179 6.106159 2.222070 3.376138 3.636852 37 H 2.427018 9.159378 7.700164 5.217715 5.082370 38 H 4.400674 10.878082 8.835817 7.160644 7.043089 39 H 6.755097 12.870684 10.485865 9.439297 9.310283 40 H 7.151641 11.626958 8.228163 9.036727 8.976514 41 H 4.957027 9.343464 5.957496 6.588313 6.562548 42 H 4.938740 6.226396 2.342625 3.304120 4.063138 43 H 3.917391 6.719472 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376363 15 C 4.504426 3.317529 2.957899 4.649029 12.061809 16 C 4.476997 3.855667 3.561108 5.577345 12.911171 17 C 5.187079 4.483641 4.554393 6.619286 13.696534 18 C 5.901950 4.717993 5.056896 6.860352 13.665545 19 C 5.868063 4.241349 4.606465 6.137780 12.895850 20 C 5.216096 3.514284 3.595375 5.044397 12.109375 21 C 5.781465 4.612809 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305276 9.342758 8.376040 2.437984 5.390761 26 C 11.301014 10.507937 9.461370 3.719366 4.831937 27 C 12.619371 11.728797 10.727924 4.859968 3.508612 28 C 13.029111 11.914294 11.030203 5.061411 2.592648 29 C 12.182071 10.905506 10.120230 4.214063 3.512403 30 C 10.813331 9.585282 8.770165 2.828962 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275761 4.200814 3.671066 5.784936 13.146258 35 H 6.749063 5.627290 6.073853 7.770424 14.311129 36 H 6.292050 4.771855 4.192077 2.556544 9.723478 37 H 9.196836 8.887374 7.675361 3.343945 7.714779 38 H 11.146168 10.566517 9.434394 4.079140 5.631119 39 H 13.416754 12.633439 11.584846 5.824415 3.488199 40 H 12.680709 11.251049 10.571929 4.851564 3.494553 41 H 10.218592 8.838958 8.129032 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998211 43 H 3.981588 3.228274 2.077853 4.570559 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786507 2.563318 1.569671 0.000000 16 C 4.349477 3.974873 3.589999 2.570494 1.398616 17 C 4.852369 4.977796 4.738030 3.845556 2.404651 18 C 5.263289 5.746327 5.127820 4.377002 2.807340 19 C 5.082882 5.567540 4.436907 3.847903 2.401389 20 C 4.553318 4.669786 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649272 4.742800 5.854503 24 C 9.038710 7.618483 5.694213 4.797865 5.767734 25 C 10.400503 9.042901 7.011557 6.164719 7.039641 26 C 11.508790 10.011496 8.130569 7.303069 8.254300 27 C 12.773659 11.333842 9.365189 8.560966 9.447637 28 C 13.039953 11.775558 9.625854 8.842439 9.595826 29 C 12.078746 10.970455 8.706347 7.933861 8.578615 30 C 10.736492 9.600638 7.366323 6.560865 7.248895 31 C 14.412730 13.183195 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179275 34 H 4.478511 3.729189 3.815793 2.793323 2.177989 35 H 6.068283 6.714524 6.204209 5.459485 3.890339 36 H 5.968123 5.266531 2.908668 2.193845 2.672158 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480677 9.845225 8.172886 7.352310 8.397542 39 H 13.641137 12.118589 10.245655 9.450734 10.382701 40 H 12.469257 11.511254 9.158713 8.425349 8.946052 41 H 10.031261 9.057150 6.730567 5.944529 6.506391 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442496 7.632136 8.228900 7.774985 6.664255 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851427 8.846639 9.090262 8.413623 7.413068 26 C 8.978864 10.009549 10.345631 9.736242 8.728361 27 C 10.202262 11.169835 11.413860 10.762474 9.809607 28 C 10.435855 11.302314 11.375266 10.634157 9.760378 29 C 9.489364 10.292303 10.251319 9.441757 8.608132 30 C 8.164100 9.024953 9.053548 8.260670 7.359591 31 C 11.794873 12.613096 12.623883 11.864683 11.042347 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300691 5.445792 6.360833 6.231848 5.252542 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870248 4.860889 3.898346 2.685682 37 H 7.298221 8.491862 9.167372 8.784961 7.691971 38 H 9.027742 10.126651 10.601102 10.077154 9.028340 39 H 11.087263 12.078716 12.382749 11.772472 10.809136 40 H 9.901425 10.606605 10.424716 9.554259 8.809719 41 H 7.492131 8.285487 8.201127 7.337162 6.473079 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456111 5.696084 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293825 6.643469 7.240344 8.685826 34 H 3.877742 4.602081 6.253337 6.588729 7.958013 35 H 6.017130 7.071349 9.156688 8.892018 9.919582 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218789 4.854339 2.718670 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950462 6.186649 5.913621 4.627111 3.406978 41 H 4.470586 3.766928 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929364 7.120867 43 H 2.774187 3.498324 5.239634 5.405992 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401979 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514306 13.762597 13.980085 12.975145 11.647381 33 H 9.541218 10.892277 11.450229 10.754913 9.385346 34 H 8.971566 10.251248 10.625564 9.791828 8.445679 35 H 11.171017 12.191456 12.097577 10.956758 9.815656 36 H 6.257591 7.326762 7.313276 6.217127 4.919638 37 H 2.892041 4.225764 5.273536 5.307092 4.315971 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324152 9.472590 9.582961 8.562405 7.277352 43 H 7.728068 8.977317 9.336688 8.525119 7.200918 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012120 5.209476 3.830231 0.000000 35 H 13.301380 6.175068 7.350077 4.269019 0.000000 36 H 8.629439 6.802324 5.445444 4.513848 5.832922 37 H 6.606121 10.719553 7.255994 7.000369 10.079060 38 H 4.579980 12.516307 9.271166 8.890906 11.457010 39 H 2.671917 14.649297 11.611412 11.068564 13.161877 40 H 2.675443 13.315227 11.382900 10.304667 11.070476 41 H 4.598915 10.896479 8.953168 7.887393 8.949865 42 H 10.904929 4.580619 3.836627 4.519503 6.150282 43 H 10.710535 5.131028 2.772045 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615571 2.222863 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537860 6.331845 4.959729 4.303583 0.000000 41 H 4.106018 4.796384 4.300207 4.959094 2.481745 42 H 2.686454 7.100298 8.496061 10.405583 8.899048 43 H 3.321997 6.072245 7.688426 9.799439 9.056355 41 42 43 41 H 0.000000 42 H 6.536845 0.000000 43 H 6.686774 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437603324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000071 -0.000042 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1905 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000404 -0.000000041 -0.000000054 2 9 -0.000000786 -0.000000193 0.000000399 3 9 -0.000000593 0.000000125 -0.000000085 4 8 -0.000000172 0.000000017 -0.000000100 5 1 0.000000028 0.000000004 0.000000046 6 7 -0.000000622 0.000000393 -0.000000431 7 7 -0.000000763 0.000000372 -0.000000451 8 7 -0.000000477 0.000000334 -0.000000341 9 7 0.000000279 -0.000000087 0.000000017 10 7 0.000001172 -0.000000389 0.000000398 11 6 -0.000000788 0.000000504 -0.000000477 12 6 -0.000000424 0.000000361 -0.000000487 13 6 -0.000000296 0.000000268 -0.000000331 14 6 -0.000000179 0.000000166 -0.000000097 15 6 -0.000000480 0.000000096 0.000000059 16 6 -0.000000589 -0.000000042 0.000000089 17 6 -0.000000798 -0.000000229 0.000000229 18 6 -0.000000913 -0.000000143 0.000000278 19 6 -0.000000779 -0.000000030 0.000000246 20 6 -0.000000768 0.000000017 0.000000014 21 6 -0.000000110 -0.000000003 -0.000000073 22 6 0.000000155 0.000000079 -0.000000024 23 6 0.000000610 -0.000000063 0.000000059 24 6 0.000000482 -0.000000109 0.000000072 25 6 0.000000680 -0.000000175 0.000000149 26 6 0.000000938 -0.000000217 0.000000138 27 6 0.000001089 -0.000000245 0.000000245 28 6 0.000000928 -0.000000283 0.000000270 29 6 0.000000635 -0.000000245 0.000000229 30 6 0.000000527 -0.000000181 0.000000191 31 6 0.000001093 -0.000000369 0.000000252 32 1 -0.000001012 0.000000471 -0.000000480 33 1 -0.000000227 0.000000384 -0.000000432 34 1 -0.000000415 -0.000000043 0.000000138 35 1 -0.000001103 -0.000000219 0.000000406 36 1 -0.000000186 0.000000055 -0.000000064 37 1 0.000000816 -0.000000119 0.000000047 38 1 0.000001051 -0.000000172 0.000000116 39 1 0.000001285 -0.000000283 0.000000209 40 1 0.000000557 -0.000000287 0.000000268 41 1 0.000000309 -0.000000169 0.000000163 42 1 -0.000000403 0.000000320 -0.000000365 43 1 -0.000000155 0.000000370 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000028 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= -1.36D-12 DEPred=-1.11D-11 R= 1.23D-01 Trust test= 1.23D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00343 0.00413 0.00497 0.00897 Eigenvalues --- 0.01242 0.01505 0.01531 0.01713 0.01786 Eigenvalues --- 0.01815 0.01872 0.01942 0.02018 0.02061 Eigenvalues --- 0.02063 0.02082 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02178 0.02201 0.02207 0.02258 Eigenvalues --- 0.02287 0.02313 0.02390 0.02481 0.02503 Eigenvalues --- 0.02566 0.03413 0.04530 0.04684 0.04947 Eigenvalues --- 0.05520 0.06178 0.06415 0.07252 0.07423 Eigenvalues --- 0.07885 0.08221 0.09450 0.12564 0.12907 Eigenvalues --- 0.15543 0.15595 0.15792 0.15958 0.15977 Eigenvalues --- 0.15991 0.16003 0.16007 0.16019 0.16117 Eigenvalues --- 0.16203 0.16668 0.19027 0.20496 0.22042 Eigenvalues --- 0.22550 0.22919 0.23235 0.23504 0.23705 Eigenvalues --- 0.23902 0.24302 0.24423 0.24759 0.24907 Eigenvalues --- 0.25078 0.25158 0.25385 0.25833 0.25965 Eigenvalues --- 0.27096 0.28283 0.32051 0.33302 0.34067 Eigenvalues --- 0.34430 0.34611 0.34951 0.35206 0.35313 Eigenvalues --- 0.35358 0.35380 0.35455 0.35545 0.35670 Eigenvalues --- 0.35827 0.35906 0.36320 0.36580 0.39602 Eigenvalues --- 0.40135 0.40564 0.40986 0.41757 0.42374 Eigenvalues --- 0.43288 0.43689 0.44549 0.45317 0.45520 Eigenvalues --- 0.46211 0.46504 0.46640 0.46981 0.48906 Eigenvalues --- 0.49260 0.51150 0.51528 0.52041 0.52139 Eigenvalues --- 0.53489 0.53897 0.54426 0.55506 0.56584 Eigenvalues --- 0.59871 0.65682 1.26340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.70180113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41740 0.58260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 -0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 0.00000 2.53090 R14 2.53848 0.00000 -0.00000 0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 -0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 -0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 -0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 -0.00000 0.00000 2.05767 R30 2.57939 -0.00000 -0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 0.00000 2.05018 R33 2.64175 -0.00000 -0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R35 2.78144 0.00000 -0.00000 0.00000 -0.00000 2.78144 R36 2.64879 0.00000 -0.00000 0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 -0.00000 0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 A1 1.55383 0.00000 -0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 -0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 -0.00000 0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 -0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 -0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 -0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 -0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 -0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 -0.00000 0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 -0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 -0.00000 0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 -0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 -0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 -0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 -0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 0.00000 1.96476 A47 2.19021 -0.00000 -0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 -0.00000 0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 0.00000 2.10026 A51 2.23667 0.00000 -0.00000 0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 -0.00000 0.00000 -0.00000 2.19008 A55 2.12444 0.00000 -0.00000 0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 0.00000 2.07770 A58 2.10682 -0.00000 -0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 0.00000 2.07013 A61 2.09065 -0.00000 -0.00000 0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A63 2.09180 0.00000 -0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 -0.00000 0.00000 -0.00000 2.09625 A67 2.09079 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 -0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 0.00000 2.10088 A70 2.10673 0.00000 -0.00000 0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 -0.00000 0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 -0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 -0.00000 0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 -0.00000 0.00000 -0.00000 3.13072 D5 -2.89544 -0.00000 -0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 -0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 -0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 -0.00000 0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 -0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 -0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 -0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 -0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 -0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 -0.00000 -0.00000 -0.00000 2.85436 D25 0.77765 -0.00000 -0.00000 -0.00000 -0.00000 0.77764 D26 0.01057 0.00000 0.00000 -0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 -0.00000 -0.00000 0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 -0.00000 0.00000 3.14069 D30 1.13677 0.00000 -0.00000 0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 -0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 -0.00000 0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 -0.00000 0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 -0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97043 0.00000 -0.00000 0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 -0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 -0.00000 0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18650 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 -0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 -0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 -0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 -0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 -0.00000 0.00000 0.00000 0.06236 D56 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 -0.00000 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-0.00000 3.13774 D77 -3.12335 -0.00000 0.00001 -0.00000 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06467 0.00000 0.00005 0.00000 0.00005 -3.06462 D80 0.07637 0.00000 0.00005 0.00000 0.00005 0.07641 D81 0.08928 0.00000 0.00005 0.00000 0.00005 0.08933 D82 -3.05288 0.00000 0.00005 0.00000 0.00005 -3.05283 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00001 -0.00000 0.00001 -3.13117 D87 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 -0.00000 0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 -0.00000 0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.460171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185015 5.343645 7.723417 2 9 0 -0.334116 7.422715 1.451699 3 9 0 2.955965 10.171521 4.811725 4 8 0 2.720118 5.928160 5.038283 5 1 0 1.770436 5.750529 5.006993 6 7 0 5.167100 6.083875 1.617365 7 7 0 4.921045 8.146130 2.518987 8 7 0 4.750317 7.190792 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948855 11 6 0 5.168074 7.431322 1.436420 12 6 0 4.896395 5.971333 2.903402 13 6 0 4.418109 7.541567 4.817749 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016692 8.106830 4.121853 16 6 0 1.203528 7.406196 3.225191 17 6 0 0.442694 8.112285 2.303930 18 6 0 0.410096 9.510523 2.297118 19 6 0 1.250246 10.170820 3.163115 20 6 0 2.055331 9.499670 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744935 5.491776 9.352805 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085458 6.428453 12.149893 27 6 0 0.734283 6.901977 13.404186 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736412 9.169571 12.537554 30 6 0 1.087111 8.685720 11.287546 31 6 0 0.194524 8.770004 14.897420 32 1 0 5.362266 7.900685 0.481601 33 1 0 4.796891 5.055712 3.467991 34 1 0 1.194181 6.323788 3.179583 35 1 0 -0.316571 10.017960 1.664577 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578742 4.609837 9.955989 38 1 0 1.225338 5.360695 12.018142 39 1 0 0.598317 6.214082 14.231570 40 1 0 0.599344 10.233987 12.694952 41 1 0 1.227906 9.367155 10.456075 42 1 0 4.677160 8.589130 4.958066 43 1 0 5.001281 6.923784 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664213 5.639318 4.208876 4.810200 7 N 6.513515 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766103 4.205658 4.230723 10 N 9.354797 14.603805 11.592304 11.725909 11.615012 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565799 5.618914 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395145 6.632347 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994580 9.756605 7.090989 6.362629 6.286633 26 C 4.688233 10.837671 8.447370 7.314193 7.207621 27 C 6.066643 12.011437 9.458128 8.653335 8.538870 28 C 6.771053 12.215349 9.308770 9.142209 9.043040 29 C 6.317601 11.273585 8.100540 8.407194 8.334770 30 C 5.007781 10.017932 6.901919 7.023115 6.966177 31 C 8.195628 13.523390 10.550406 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624513 6.164705 33 H 5.001346 5.999614 5.600548 2.745900 3.465650 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159381 7.700164 5.217716 5.082370 38 H 4.400673 10.878122 8.835811 7.160644 7.043103 39 H 6.755097 12.870717 10.485863 9.439297 9.310294 40 H 7.151640 11.626923 8.228173 9.036726 8.976500 41 H 4.957026 9.343423 5.957506 6.588312 6.562531 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577337 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649029 12.061809 16 C 4.477001 3.855666 3.561110 5.577345 12.911170 17 C 5.187083 4.483640 4.554394 6.619286 13.696534 18 C 5.901954 4.717993 5.056897 6.860353 13.665546 19 C 5.868066 4.241348 4.606465 6.137781 12.895852 20 C 5.216099 3.514284 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479318 7.989640 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301003 10.507926 9.461358 3.719364 4.831937 27 C 12.619362 11.728788 10.727914 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905516 10.120240 4.214064 3.512403 30 C 10.813339 9.585293 8.770176 2.828964 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275765 4.200814 3.671067 5.784936 13.146256 35 H 6.749067 5.627290 6.073854 7.770425 14.311130 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675359 3.343944 7.714776 38 H 11.146148 10.566496 9.434371 4.079137 5.631119 39 H 13.416740 12.633424 11.584829 5.824414 3.488199 40 H 12.680723 11.251067 10.571946 4.851567 3.494553 41 H 10.218609 8.838979 8.129053 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042899 7.011556 6.164719 7.039642 26 C 11.508780 10.011484 8.130555 7.303066 8.254307 27 C 12.773650 11.333832 9.365178 8.560965 9.447643 28 C 13.039954 11.775557 9.625854 8.842439 9.595826 29 C 12.078755 10.970464 8.706358 7.933863 8.578611 30 C 10.736501 9.600647 7.366336 6.560867 7.248889 31 C 14.412731 13.183195 10.997613 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911984 6.561902 5.689039 6.816004 38 H 11.480658 9.845203 8.172860 7.352305 8.397552 39 H 13.641123 12.118573 10.245636 9.450731 10.382710 40 H 12.469273 11.511269 9.158734 8.425354 8.946044 41 H 10.031278 9.057168 6.730593 5.944534 6.506379 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288917 23 C 6.442499 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998590 7.380338 6.304190 25 C 7.851428 8.846641 9.090265 8.413625 7.413070 26 C 8.978877 10.009567 10.345649 9.736254 8.728367 27 C 10.202273 11.169851 11.413877 10.762486 9.809612 28 C 10.435855 11.302315 11.375268 10.634159 9.760379 29 C 9.489352 10.292288 10.251305 9.441750 8.608129 30 C 8.164087 9.024936 9.053533 8.260661 7.359587 31 C 11.794872 12.613096 12.623885 11.864686 11.042349 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300696 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298223 8.491865 9.167375 8.784964 7.691973 38 H 9.027765 10.126683 10.601132 10.077174 9.028349 39 H 11.087282 12.078742 12.382775 11.772489 10.809144 40 H 9.901405 10.606578 10.424690 9.554244 8.809714 41 H 7.492105 8.285453 8.201094 7.337142 6.473070 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663704 5.293825 6.643466 7.240341 8.685824 34 H 3.877741 4.602081 6.253339 6.588730 7.958013 35 H 6.017130 7.071349 9.156692 8.892021 9.919585 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218783 4.854336 2.718672 2.747685 2.166440 39 H 8.166391 6.883477 5.063478 4.656517 3.406753 40 H 6.950467 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498323 5.239629 5.405988 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514296 13.762589 13.980086 12.975154 11.647390 33 H 9.541205 10.892266 11.450227 10.754920 9.385354 34 H 8.971579 10.251259 10.625563 9.791815 8.445665 35 H 11.171038 12.191475 12.097579 10.956740 9.815637 36 H 6.257588 7.326760 7.313278 6.217133 4.919644 37 H 2.892042 4.225764 5.273533 5.307087 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324135 9.472577 9.582962 8.562421 7.277369 43 H 7.728046 8.977299 9.336687 8.525134 7.200936 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209477 3.830238 0.000000 35 H 13.301382 6.175070 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719551 7.255992 7.000371 10.079064 38 H 4.579980 12.516289 9.271143 8.890930 11.457046 39 H 2.671917 14.649284 11.611395 11.068582 13.161908 40 H 2.675443 13.315242 11.382915 10.304645 11.070444 41 H 4.598915 10.896495 8.953185 7.887366 8.949826 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710535 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615564 2.222870 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303583 0.000000 41 H 4.106029 4.796378 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496031 10.405561 8.899075 43 H 3.321997 6.072241 7.688387 9.799410 9.056383 41 42 43 41 H 0.000000 42 H 6.536878 0.000000 43 H 6.686809 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436764181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000042 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1770 1235. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000389 -0.000000014 -0.000000035 2 9 -0.000000807 -0.000000218 0.000000378 3 9 -0.000000570 0.000000168 -0.000000037 4 8 -0.000000083 0.000000105 -0.000000106 5 1 -0.000000080 -0.000000027 0.000000033 6 7 -0.000000622 0.000000442 -0.000000498 7 7 -0.000000734 0.000000369 -0.000000401 8 7 -0.000000475 0.000000383 -0.000000402 9 7 0.000000266 -0.000000039 0.000000034 10 7 0.000001189 -0.000000400 0.000000357 11 6 -0.000000811 0.000000426 -0.000000454 12 6 -0.000000416 0.000000385 -0.000000431 13 6 -0.000000326 0.000000294 -0.000000351 14 6 -0.000000231 0.000000144 -0.000000146 15 6 -0.000000493 -0.000000043 0.000000022 16 6 -0.000000521 -0.000000045 0.000000157 17 6 -0.000000737 -0.000000068 0.000000285 18 6 -0.000000922 -0.000000143 0.000000312 19 6 -0.000000935 -0.000000081 0.000000106 20 6 -0.000000705 -0.000000015 0.000000017 21 6 -0.000000088 0.000000048 -0.000000078 22 6 0.000000152 -0.000000011 0.000000009 23 6 0.000000619 -0.000000101 0.000000035 24 6 0.000000522 -0.000000113 0.000000065 25 6 0.000000660 -0.000000169 0.000000142 26 6 0.000000926 -0.000000212 0.000000145 27 6 0.000001059 -0.000000280 0.000000200 28 6 0.000000933 -0.000000291 0.000000260 29 6 0.000000678 -0.000000235 0.000000236 30 6 0.000000546 -0.000000187 0.000000163 31 6 0.000001061 -0.000000334 0.000000350 32 1 -0.000001012 0.000000469 -0.000000478 33 1 -0.000000223 0.000000351 -0.000000431 34 1 -0.000000417 -0.000000053 0.000000129 35 1 -0.000001060 -0.000000233 0.000000431 36 1 -0.000000204 0.000000062 -0.000000039 37 1 0.000000814 -0.000000113 0.000000046 38 1 0.000001030 -0.000000184 0.000000108 39 1 0.000001265 -0.000000293 0.000000220 40 1 0.000000571 -0.000000258 0.000000279 41 1 0.000000335 -0.000000159 0.000000167 42 1 -0.000000412 0.000000322 -0.000000366 43 1 -0.000000129 0.000000351 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000448 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 0.000000016 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= 3.96D-11 DEPred=-1.46D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00340 0.00414 0.00495 0.00904 Eigenvalues --- 0.01248 0.01503 0.01531 0.01714 0.01786 Eigenvalues --- 0.01816 0.01861 0.01961 0.02019 0.02063 Eigenvalues --- 0.02063 0.02069 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02231 Eigenvalues --- 0.02288 0.02313 0.02391 0.02482 0.02504 Eigenvalues --- 0.02569 0.03408 0.04538 0.04684 0.04948 Eigenvalues --- 0.05521 0.06187 0.06425 0.07260 0.07440 Eigenvalues --- 0.07892 0.08225 0.09460 0.12586 0.12905 Eigenvalues --- 0.15556 0.15587 0.15810 0.15959 0.15979 Eigenvalues --- 0.15991 0.16003 0.16007 0.16020 0.16120 Eigenvalues --- 0.16200 0.16629 0.19032 0.20553 0.22043 Eigenvalues --- 0.22542 0.22929 0.23252 0.23490 0.23702 Eigenvalues --- 0.23905 0.24306 0.24425 0.24772 0.24909 Eigenvalues --- 0.25079 0.25158 0.25387 0.25831 0.25953 Eigenvalues --- 0.27135 0.28296 0.32037 0.33313 0.34097 Eigenvalues --- 0.34440 0.34612 0.34953 0.35207 0.35314 Eigenvalues --- 0.35358 0.35379 0.35455 0.35545 0.35675 Eigenvalues --- 0.35832 0.35905 0.36353 0.36583 0.39632 Eigenvalues --- 0.40135 0.40582 0.40984 0.41752 0.42375 Eigenvalues --- 0.43272 0.43663 0.44582 0.45333 0.45535 Eigenvalues --- 0.46206 0.46495 0.46645 0.46959 0.48906 Eigenvalues --- 0.49282 0.51109 0.51570 0.52078 0.52152 Eigenvalues --- 0.53483 0.53925 0.54432 0.55531 0.56593 Eigenvalues --- 0.59889 0.65755 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.44998628D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.65956 0.34044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 0.00000 -0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 -0.00000 0.00000 1.82672 R6 2.66490 -0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 0.00000 2.72241 R13 2.53090 0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 -0.00000 0.00000 2.06594 R21 2.96625 -0.00000 -0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 -0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 -0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 -0.00000 0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 -0.00000 0.00000 2.04950 R42 2.64936 0.00000 -0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 -0.00000 0.00000 2.04976 R46 2.04887 0.00000 -0.00000 0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 -0.00000 0.00000 -0.00000 1.78695 A4 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 -0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 0.00000 -0.00000 0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96378 0.00000 -0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 -0.00000 0.00000 1.95652 A24 1.93013 0.00000 -0.00000 0.00000 0.00000 1.93013 A25 1.94699 -0.00000 -0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 -0.00000 0.00000 0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 -0.00000 0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 0.00000 2.13234 A32 2.06646 -0.00000 -0.00000 0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 -0.00000 0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 -0.00000 0.00000 2.07633 A38 2.15277 0.00000 -0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 -0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 -0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 0.00000 2.10676 A42 2.10948 -0.00000 -0.00000 0.00000 -0.00000 2.10948 A43 2.23250 0.00000 -0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 -0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 -0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 -0.00000 0.00000 2.19021 A48 2.12706 -0.00000 -0.00000 0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 0.00000 1.94621 A50 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 -0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 -0.00000 0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 -0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09079 A68 2.09152 0.00000 -0.00000 0.00000 -0.00000 2.09152 A69 2.10088 0.00000 -0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 -0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89545 -0.00000 0.00000 -0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 -0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 0.00000 -0.00000 0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 -0.00000 0.00000 0.00000 0.00058 D15 -3.13408 -0.00000 -0.00000 0.00000 0.00000 -3.13408 D16 0.00587 -0.00000 -0.00000 0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 -0.00000 0.00000 -0.00000 -3.13537 D18 3.11010 0.00000 -0.00000 0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 -0.00000 0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 -0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 -0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 -0.00000 0.00000 0.77764 D26 0.01058 -0.00000 -0.00000 -0.00000 -0.00000 0.01058 D27 -3.08208 -0.00000 -0.00000 0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 -0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 -0.00000 0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 -0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 -0.00000 0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 -0.00000 0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 -0.00000 0.00000 0.00000 1.98509 D42 -1.09504 -0.00000 -0.00000 0.00000 -0.00000 -1.09504 D43 -2.18649 -0.00000 -0.00000 0.00000 0.00000 -2.18649 D44 1.01655 -0.00000 -0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 -0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 -0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 -0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 -0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 -0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 -0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 -0.00000 0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 -0.00000 0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 -0.00000 0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 -0.00000 0.00000 -0.00000 3.04614 D55 0.06236 0.00000 -0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 -0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 -0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 -0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 -0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 -0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 -0.00000 -0.00000 0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 -0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D78 0.00648 -0.00000 -0.00000 0.00000 -0.00000 0.00647 D79 -3.06462 -0.00000 -0.00002 0.00000 -0.00002 -3.06464 D80 0.07641 -0.00000 -0.00002 0.00000 -0.00002 0.07640 D81 0.08933 -0.00000 -0.00002 -0.00000 -0.00002 0.08931 D82 -3.05283 -0.00000 -0.00002 -0.00000 -0.00002 -3.05284 D83 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 -0.00000 0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.922414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185020 5.343644 7.723418 2 9 0 -0.334117 7.422706 1.451701 3 9 0 2.955960 10.171521 4.811724 4 8 0 2.720123 5.928159 5.038283 5 1 0 1.770441 5.750527 5.006994 6 7 0 5.167102 6.083880 1.617364 7 7 0 4.921043 8.146135 2.518986 8 7 0 4.750318 7.190796 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168821 15.948854 11 6 0 5.168073 7.431327 1.436419 12 6 0 4.896398 5.971338 2.903401 13 6 0 4.418110 7.541571 4.817748 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016691 8.106828 4.121853 16 6 0 1.203528 7.406192 3.225192 17 6 0 0.442691 8.112279 2.303931 18 6 0 0.410091 9.510517 2.297119 19 6 0 1.250239 10.170815 3.163115 20 6 0 2.055327 9.499668 4.037473 21 6 0 2.567859 7.838285 6.474456 22 6 0 2.204850 7.114838 7.599079 23 6 0 1.744938 5.491775 9.352806 24 6 0 1.633886 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085439 6.428452 12.149889 27 6 0 0.734265 6.901976 13.404182 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736430 9.169573 12.537557 30 6 0 1.087129 8.685722 11.287550 31 6 0 0.194524 8.770005 14.897420 32 1 0 5.362263 7.900690 0.481599 33 1 0 4.796897 5.055716 3.467990 34 1 0 1.194183 6.323784 3.179585 35 1 0 -0.316579 10.017952 1.664579 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578747 4.609836 9.955990 38 1 0 1.225304 5.360691 12.018134 39 1 0 0.598284 6.214080 14.231563 40 1 0 0.599376 10.233990 12.694958 41 1 0 1.227938 9.367157 10.456082 42 1 0 4.677158 8.589134 4.958065 43 1 0 5.001284 6.923789 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664213 5.639317 4.208877 4.810200 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592303 11.725909 11.615013 11 C 7.265218 5.502218 4.877991 4.607103 5.207495 12 C 5.565801 5.618913 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362630 6.286633 26 C 4.688233 10.837661 8.447371 7.314193 7.207618 27 C 6.066644 12.011428 9.458128 8.653335 8.538868 28 C 6.771053 12.215347 9.308769 9.142209 9.043040 29 C 6.317601 11.273590 8.100538 8.407194 8.334773 30 C 5.007782 10.017937 6.901916 7.023116 6.966180 31 C 8.195628 13.523388 10.550404 10.566802 10.460463 32 H 8.311276 5.798130 5.449491 5.624514 6.164705 33 H 5.001347 5.999614 5.600547 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000031 35 H 8.050880 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427019 9.159379 7.700164 5.217716 5.082370 38 H 4.400674 10.878107 8.835813 7.160644 7.043098 39 H 6.755097 12.870703 10.485864 9.439298 9.310290 40 H 7.151640 11.626932 8.228169 9.036726 8.976504 41 H 4.957026 9.343435 5.957502 6.588313 6.562536 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917389 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187083 4.483641 4.554395 6.619285 13.696532 18 C 5.901954 4.717993 5.056897 6.860351 13.665543 19 C 5.868066 4.241349 4.606465 6.137780 12.895849 20 C 5.216099 3.514284 3.595376 5.044396 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989642 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390760 26 C 11.301008 10.507930 9.461363 3.719365 4.831937 27 C 12.619366 11.728791 10.727918 4.859967 3.508612 28 C 13.029111 11.914295 11.030204 5.061412 2.592648 29 C 12.182076 10.905512 10.120237 4.214064 3.512403 30 C 10.813337 9.585290 8.770172 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275765 4.200814 3.671068 5.784935 13.146255 35 H 6.749067 5.627290 6.073855 7.770423 14.311126 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887373 7.675361 3.343945 7.714777 38 H 11.146156 10.566504 9.434379 4.079138 5.631119 39 H 13.416745 12.633430 11.584835 5.824414 3.488199 40 H 12.680719 11.251061 10.571941 4.851566 3.494553 41 H 10.218603 8.838972 8.129046 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649270 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164720 7.039641 26 C 11.508784 10.011489 8.130560 7.303067 8.254304 27 C 12.773654 11.333836 9.365182 8.560965 9.447640 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078752 10.970461 8.706355 7.933862 8.578611 30 C 10.736498 9.600644 7.366332 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068286 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561904 5.689039 6.816003 38 H 11.480665 9.845211 8.172870 7.352307 8.397548 39 H 13.641128 12.118579 10.245643 9.450733 10.382707 40 H 12.469267 11.511264 9.158727 8.425352 8.946045 41 H 10.031273 9.057162 6.730585 5.944532 6.506382 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442497 7.632137 8.228901 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978872 10.009559 10.345641 9.736249 8.728364 27 C 10.202268 11.169844 11.413869 10.762481 9.809610 28 C 10.435853 11.302312 11.375265 10.634157 9.760378 29 C 9.489354 10.292291 10.251308 9.441751 8.608129 30 C 8.164090 9.024940 9.053536 8.260663 7.359587 31 C 11.794871 12.613094 12.623882 11.864683 11.042347 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491863 9.167373 8.784962 7.691972 38 H 9.027756 10.126670 10.601120 10.077166 9.028345 39 H 11.087274 12.078732 12.382764 11.772482 10.809141 40 H 9.901410 10.606585 10.424696 9.554248 8.809714 41 H 7.492112 8.285462 8.201103 7.337147 6.473072 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293826 6.643468 7.240343 8.685826 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017129 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718672 2.747686 2.166441 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406977 41 H 4.470591 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929364 7.120867 43 H 2.774187 3.498324 5.239632 5.405990 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514300 13.762592 13.980086 12.975151 11.647387 33 H 9.541210 10.892271 11.450229 10.754919 9.385352 34 H 8.971574 10.251254 10.625562 9.791818 8.445668 35 H 11.171029 12.191466 12.097576 10.956744 9.815641 36 H 6.257589 7.326760 7.313277 6.217131 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315968 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324141 9.472582 9.582962 8.562416 7.277364 43 H 7.728055 8.977306 9.336689 8.525130 7.200930 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830237 0.000000 35 H 13.301378 6.175070 7.350082 4.269019 0.000000 36 H 8.629440 6.802324 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255994 7.000370 10.079061 38 H 4.579980 12.516296 9.271152 8.890921 11.457032 39 H 2.671917 14.649288 11.611402 11.068575 13.161895 40 H 2.675443 13.315237 11.382910 10.304651 11.070452 41 H 4.598915 10.896489 8.953179 7.887374 8.949837 42 H 10.904931 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615566 2.222868 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537866 6.331842 4.959730 4.303583 0.000000 41 H 4.106025 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496042 10.405569 8.899066 43 H 3.321997 6.072243 7.688401 9.799421 9.056374 41 42 43 41 H 0.000000 42 H 6.536867 0.000000 43 H 6.686798 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436943286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000014 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2850. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2101 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2735 1729. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000000005 -0.000000033 2 9 -0.000000811 -0.000000220 0.000000371 3 9 -0.000000656 0.000000097 -0.000000108 4 8 -0.000000092 0.000000080 -0.000000114 5 1 -0.000000065 -0.000000012 0.000000033 6 7 -0.000000626 0.000000421 -0.000000461 7 7 -0.000000731 0.000000407 -0.000000411 8 7 -0.000000476 0.000000340 -0.000000406 9 7 0.000000260 -0.000000084 0.000000063 10 7 0.000001183 -0.000000397 0.000000368 11 6 -0.000000813 0.000000436 -0.000000457 12 6 -0.000000417 0.000000374 -0.000000443 13 6 -0.000000302 0.000000301 -0.000000339 14 6 -0.000000246 0.000000095 -0.000000096 15 6 -0.000000465 0.000000064 0.000000043 16 6 -0.000000548 -0.000000076 0.000000130 17 6 -0.000000782 -0.000000192 0.000000257 18 6 -0.000000939 -0.000000146 0.000000271 19 6 -0.000000821 -0.000000008 0.000000236 20 6 -0.000000628 0.000000051 0.000000059 21 6 -0.000000102 0.000000057 -0.000000038 22 6 0.000000165 -0.000000003 -0.000000025 23 6 0.000000618 -0.000000064 0.000000031 24 6 0.000000522 -0.000000094 0.000000067 25 6 0.000000665 -0.000000168 0.000000124 26 6 0.000000939 -0.000000195 0.000000134 27 6 0.000001072 -0.000000276 0.000000203 28 6 0.000000939 -0.000000289 0.000000234 29 6 0.000000668 -0.000000245 0.000000221 30 6 0.000000530 -0.000000201 0.000000183 31 6 0.000001066 -0.000000340 0.000000338 32 1 -0.000001011 0.000000472 -0.000000483 33 1 -0.000000223 0.000000368 -0.000000440 34 1 -0.000000416 -0.000000069 0.000000129 35 1 -0.000001102 -0.000000203 0.000000393 36 1 -0.000000202 0.000000048 -0.000000048 37 1 0.000000815 -0.000000106 0.000000040 38 1 0.000001041 -0.000000180 0.000000113 39 1 0.000001276 -0.000000290 0.000000222 40 1 0.000000560 -0.000000269 0.000000277 41 1 0.000000323 -0.000000164 0.000000172 42 1 -0.000000416 0.000000327 -0.000000368 43 1 -0.000000138 0.000000358 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000448 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 0.000000011 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= -3.87D-11 DEPred=-2.92D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00072 0.00351 0.00414 0.00495 0.00894 Eigenvalues --- 0.01242 0.01504 0.01531 0.01713 0.01786 Eigenvalues --- 0.01815 0.01870 0.01940 0.02018 0.02061 Eigenvalues --- 0.02063 0.02080 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02176 0.02201 0.02207 0.02249 Eigenvalues --- 0.02288 0.02313 0.02391 0.02482 0.02504 Eigenvalues --- 0.02565 0.03414 0.04540 0.04685 0.04950 Eigenvalues --- 0.05520 0.06188 0.06414 0.07257 0.07431 Eigenvalues --- 0.07888 0.08220 0.09451 0.12565 0.12917 Eigenvalues --- 0.15542 0.15593 0.15789 0.15957 0.15976 Eigenvalues --- 0.15992 0.16003 0.16007 0.16020 0.16115 Eigenvalues --- 0.16203 0.16666 0.19035 0.20507 0.22042 Eigenvalues --- 0.22552 0.22918 0.23237 0.23494 0.23706 Eigenvalues --- 0.23898 0.24308 0.24431 0.24758 0.24908 Eigenvalues --- 0.25079 0.25156 0.25392 0.25832 0.25966 Eigenvalues --- 0.27095 0.28295 0.32040 0.33304 0.34064 Eigenvalues --- 0.34434 0.34611 0.34952 0.35207 0.35315 Eigenvalues --- 0.35357 0.35379 0.35456 0.35546 0.35669 Eigenvalues --- 0.35832 0.35907 0.36334 0.36586 0.39605 Eigenvalues --- 0.40153 0.40591 0.40975 0.41746 0.42376 Eigenvalues --- 0.43299 0.43694 0.44546 0.45324 0.45537 Eigenvalues --- 0.46212 0.46508 0.46644 0.46985 0.48899 Eigenvalues --- 0.49302 0.51128 0.51517 0.52041 0.52143 Eigenvalues --- 0.53468 0.53900 0.54434 0.55527 0.56581 Eigenvalues --- 0.59873 0.65695 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.40702503D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.20303410D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06464 0.00000 0.00000 0.00003 0.00003 -3.06461 D80 0.07640 0.00000 0.00000 0.00003 0.00003 0.07643 D81 0.08931 0.00000 0.00000 0.00003 0.00003 0.08934 D82 -3.05284 0.00000 0.00000 0.00003 0.00003 -3.05281 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-1.553479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185011 5.343645 7.723417 2 9 0 -0.334114 7.422722 1.451696 3 9 0 2.955969 10.171521 4.811726 4 8 0 2.720114 5.928160 5.038282 5 1 0 1.770432 5.750531 5.006992 6 7 0 5.167099 6.083871 1.617367 7 7 0 4.921047 8.146127 2.518988 8 7 0 4.750317 7.190789 3.460537 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100248 9.168818 15.948856 11 6 0 5.168075 7.431318 1.436421 12 6 0 4.896392 5.971330 2.903403 13 6 0 4.418108 7.541564 4.817750 14 6 0 2.919272 7.320713 5.137349 15 6 0 2.016693 8.106832 4.121852 16 6 0 1.203528 7.406200 3.225189 17 6 0 0.442696 8.112291 2.303928 18 6 0 0.410101 9.510528 2.297117 19 6 0 1.250251 10.170823 3.163114 20 6 0 2.055335 9.499672 4.037473 21 6 0 2.567856 7.838285 6.474456 22 6 0 2.204846 7.114839 7.599079 23 6 0 1.744931 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085473 6.428454 12.149897 27 6 0 0.734299 6.901978 13.404190 28 6 0 0.556931 8.277910 13.604454 29 6 0 0.736397 9.169570 12.537551 30 6 0 1.087096 8.685719 11.287543 31 6 0 0.194524 8.770003 14.897421 32 1 0 5.362269 7.900680 0.481602 33 1 0 4.796887 5.055709 3.467991 34 1 0 1.194179 6.323792 3.179582 35 1 0 -0.316565 10.017967 1.664575 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578736 4.609837 9.955989 38 1 0 1.225368 5.360697 12.018148 39 1 0 0.598346 6.214084 14.231577 40 1 0 0.599317 10.233984 12.694946 41 1 0 1.227879 9.367152 10.456069 42 1 0 4.677161 8.589127 4.958067 43 1 0 5.001279 6.923779 5.505824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071282 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777840 4.457069 4.581351 0.966658 0.000000 6 N 6.835541 5.664213 5.639318 4.208876 4.810200 7 N 6.513515 5.411021 3.635987 4.013767 4.674978 8 N 5.307059 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635494 4.766103 4.205658 4.230723 10 N 9.354796 14.603807 11.592305 11.725909 11.615012 11 C 7.265216 5.502218 4.877992 4.607103 5.207495 12 C 5.565798 5.618914 5.004852 3.048895 3.774317 13 C 4.273227 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827185 18 C 7.068094 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604335 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658185 4.204382 2.869040 2.961243 23 C 1.694261 8.395147 6.632346 4.444831 4.353584 24 C 2.561577 8.533303 6.093214 4.903706 4.851043 25 C 3.994579 9.756607 7.090989 6.362629 6.286634 26 C 4.688232 10.837679 8.447369 7.314193 7.207623 27 C 6.066643 12.011444 9.458127 8.653335 8.538872 28 C 6.771053 12.215352 9.308770 9.142209 9.043040 29 C 6.317600 11.273582 8.100542 8.407194 8.334769 30 C 5.007781 10.017928 6.901920 7.023115 6.966175 31 C 8.195627 13.523393 10.550406 10.566802 10.460463 32 H 8.311274 5.798130 5.449492 5.624513 6.164706 33 H 5.001344 5.999614 5.600548 2.745900 3.465650 34 H 4.752775 2.555174 4.535727 2.437164 2.000031 35 H 8.050884 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159383 7.700164 5.217716 5.082371 38 H 4.400673 10.878135 8.835809 7.160643 7.043108 39 H 6.755096 12.870728 10.485861 9.439297 9.310297 40 H 7.151639 11.626915 8.228175 9.036726 8.976497 41 H 4.957026 9.343413 5.957509 6.588312 6.562526 42 H 4.938737 6.226397 2.342624 3.304120 4.063138 43 H 3.917385 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374306 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330883 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649029 12.061810 16 C 4.477001 3.855666 3.561110 5.577346 12.911172 17 C 5.187084 4.483640 4.554394 6.619288 13.696536 18 C 5.901954 4.717992 5.056897 6.860354 13.665548 19 C 5.868067 4.241348 4.606465 6.137782 12.895854 20 C 5.216099 3.514284 3.595376 5.044398 12.109378 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829188 2.306809 7.773880 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376037 2.437985 5.390760 26 C 11.301000 10.507922 9.461353 3.719364 4.831937 27 C 12.619359 11.728785 10.727910 4.859966 3.508612 28 C 13.029110 11.914295 11.030203 5.061412 2.592648 29 C 12.182080 10.905519 10.120243 4.214065 3.512403 30 C 10.813341 9.585296 8.770178 2.828965 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275766 4.200814 3.671067 5.784937 13.146257 35 H 6.749067 5.627290 6.073854 7.770426 14.311133 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196833 8.887371 7.675358 3.343944 7.714775 38 H 11.146142 10.566490 9.434363 4.079136 5.631119 39 H 13.416735 12.633419 11.584823 5.824413 3.488199 40 H 12.680727 11.251072 10.571951 4.851568 3.494553 41 H 10.218613 8.838985 8.129059 2.462091 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570556 11.837343 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194197 5.649268 4.742800 5.854506 24 C 9.038708 7.618479 5.694210 4.797864 5.767735 25 C 10.400501 9.042898 7.011555 6.164719 7.039643 26 C 11.508776 10.011479 8.130550 7.303065 8.254309 27 C 12.773647 11.333828 9.365174 8.560964 9.447646 28 C 13.039953 11.775556 9.625853 8.842439 9.595827 29 C 12.078757 10.970466 8.706361 7.933864 8.578610 30 C 10.736504 9.600649 7.366339 6.560868 7.248889 31 C 14.412731 13.183194 10.997613 10.236391 10.948652 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911983 6.561901 5.689039 6.816005 38 H 11.480651 9.845196 8.172852 7.352303 8.397555 39 H 13.641118 12.118567 10.245630 9.450731 10.382714 40 H 12.469277 11.511273 9.158740 8.425355 8.946042 41 H 10.031283 9.057172 6.730600 5.944536 6.506377 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669101 6.088616 5.470656 4.288918 23 C 6.442500 7.632141 8.228905 7.774989 6.664258 24 C 6.548168 7.632997 7.998592 7.380340 6.304191 25 C 7.851429 8.846643 9.090267 8.413627 7.413071 26 C 8.978882 10.009574 10.345655 9.736259 8.728369 27 C 10.202278 11.169857 11.413883 10.762490 9.809615 28 C 10.435856 11.302317 11.375271 10.634161 9.760381 29 C 9.489350 10.292285 10.251303 9.441749 8.608129 30 C 8.164084 9.024933 9.053530 8.260660 7.359587 31 C 11.794874 12.613098 12.623887 11.864688 11.042350 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300697 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298225 8.491867 9.167377 8.784965 7.691973 38 H 9.027773 10.126693 10.601142 10.077180 9.028351 39 H 11.087288 12.078751 12.382784 11.772495 10.809147 40 H 9.901400 10.606572 10.424685 9.554241 8.809713 41 H 7.492099 8.285445 8.201087 7.337137 6.473069 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486510 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736461 3.022577 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472069 5.546780 4.968492 3.758871 2.422725 30 C 5.106525 4.161947 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612634 7.825940 9.878572 10.032360 11.374395 33 H 4.663704 5.293824 6.643464 7.240340 8.685823 34 H 3.877741 4.602082 6.253340 6.588731 7.958015 35 H 6.017130 7.071351 9.156694 8.892023 9.919588 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218781 4.854335 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950469 6.186652 5.913618 4.627111 3.406977 41 H 4.470595 3.766932 4.062398 2.666906 2.147770 42 H 2.704138 3.906508 6.124155 5.929361 7.120865 43 H 2.774187 3.498322 5.239627 5.405986 6.718520 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514293 13.762587 13.980086 12.975156 11.647392 33 H 9.541200 10.892262 11.450226 10.754922 9.385356 34 H 8.971584 10.251264 10.625564 9.791813 8.445662 35 H 11.171047 12.191484 12.097582 10.956738 9.815634 36 H 6.257587 7.326759 7.313278 6.217134 4.919646 37 H 2.892043 4.225764 5.273532 5.307086 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324130 9.472572 9.582962 8.562425 7.277373 43 H 7.728039 8.977293 9.336686 8.525138 7.200940 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012120 5.209477 3.830238 0.000000 35 H 13.301385 6.175069 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606117 10.719551 7.255991 7.000373 10.079066 38 H 4.579980 12.516284 9.271135 8.890938 11.457059 39 H 2.671917 14.649280 11.611389 11.068589 13.161920 40 H 2.675443 13.315247 11.382918 10.304641 11.070437 41 H 4.598915 10.896500 8.953189 7.887360 8.949817 42 H 10.904930 4.580619 3.836626 4.519504 6.150282 43 H 10.710534 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615561 2.222872 0.000000 39 H 8.329430 4.670699 2.453710 0.000000 40 H 6.537871 6.331838 4.959730 4.303583 0.000000 41 H 4.106032 4.796377 4.300207 4.959094 2.481745 42 H 2.686456 7.100296 8.496021 10.405554 8.899082 43 H 3.321997 6.072239 7.688374 9.799401 9.056390 41 42 43 41 H 0.000000 42 H 6.536887 0.000000 43 H 6.686819 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436478582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000026 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2666 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1956 1839. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000000011 -0.000000035 2 9 -0.000000807 -0.000000215 0.000000381 3 9 -0.000000603 0.000000142 -0.000000065 4 8 -0.000000081 0.000000112 -0.000000103 5 1 -0.000000082 -0.000000029 0.000000034 6 7 -0.000000630 0.000000443 -0.000000502 7 7 -0.000000728 0.000000375 -0.000000403 8 7 -0.000000480 0.000000371 -0.000000399 9 7 0.000000262 -0.000000029 0.000000024 10 7 0.000001187 -0.000000399 0.000000362 11 6 -0.000000810 0.000000422 -0.000000457 12 6 -0.000000407 0.000000392 -0.000000427 13 6 -0.000000329 0.000000292 -0.000000349 14 6 -0.000000224 0.000000130 -0.000000144 15 6 -0.000000506 -0.000000017 0.000000019 16 6 -0.000000520 -0.000000045 0.000000161 17 6 -0.000000733 -0.000000079 0.000000278 18 6 -0.000000915 -0.000000125 0.000000325 19 6 -0.000000931 -0.000000115 0.000000113 20 6 -0.000000677 0.000000018 0.000000029 21 6 -0.000000088 0.000000064 -0.000000090 22 6 0.000000152 -0.000000024 0.000000010 23 6 0.000000621 -0.000000102 0.000000030 24 6 0.000000522 -0.000000121 0.000000083 25 6 0.000000659 -0.000000162 0.000000136 26 6 0.000000926 -0.000000208 0.000000155 27 6 0.000001056 -0.000000259 0.000000209 28 6 0.000000932 -0.000000288 0.000000265 29 6 0.000000672 -0.000000247 0.000000254 30 6 0.000000542 -0.000000186 0.000000173 31 6 0.000001073 -0.000000349 0.000000310 32 1 -0.000001013 0.000000468 -0.000000477 33 1 -0.000000222 0.000000352 -0.000000432 34 1 -0.000000418 -0.000000057 0.000000129 35 1 -0.000001062 -0.000000232 0.000000431 36 1 -0.000000205 0.000000061 -0.000000038 37 1 0.000000814 -0.000000119 0.000000049 38 1 0.000001031 -0.000000188 0.000000109 39 1 0.000001268 -0.000000291 0.000000215 40 1 0.000000571 -0.000000264 0.000000276 41 1 0.000000336 -0.000000157 0.000000165 42 1 -0.000000412 0.000000323 -0.000000366 43 1 -0.000000128 0.000000352 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 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 0.000000014 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= -9.09D-13 DEPred=-1.55D-12 R= 5.85D-01 Trust test= 5.85D-01 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00072 0.00345 0.00415 0.00493 0.00899 Eigenvalues --- 0.01245 0.01504 0.01531 0.01713 0.01786 Eigenvalues --- 0.01816 0.01866 0.01954 0.02019 0.02062 Eigenvalues --- 0.02063 0.02075 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02236 Eigenvalues --- 0.02288 0.02314 0.02392 0.02482 0.02504 Eigenvalues --- 0.02567 0.03413 0.04543 0.04685 0.04951 Eigenvalues --- 0.05520 0.06175 0.06419 0.07258 0.07436 Eigenvalues --- 0.07885 0.08225 0.09457 0.12576 0.12899 Eigenvalues --- 0.15556 0.15584 0.15802 0.15956 0.15977 Eigenvalues --- 0.15991 0.16003 0.16007 0.16021 0.16118 Eigenvalues --- 0.16202 0.16639 0.19037 0.20529 0.22043 Eigenvalues --- 0.22548 0.22925 0.23244 0.23480 0.23701 Eigenvalues --- 0.23902 0.24311 0.24429 0.24762 0.24908 Eigenvalues --- 0.25079 0.25157 0.25397 0.25831 0.25960 Eigenvalues --- 0.27118 0.28304 0.32026 0.33310 0.34088 Eigenvalues --- 0.34440 0.34612 0.34952 0.35207 0.35315 Eigenvalues --- 0.35358 0.35379 0.35456 0.35546 0.35674 Eigenvalues --- 0.35832 0.35906 0.36351 0.36584 0.39614 Eigenvalues --- 0.40130 0.40573 0.40983 0.41745 0.42376 Eigenvalues --- 0.43267 0.43675 0.44563 0.45325 0.45534 Eigenvalues --- 0.46206 0.46494 0.46645 0.46966 0.48907 Eigenvalues --- 0.49292 0.51099 0.51557 0.52057 0.52143 Eigenvalues --- 0.53454 0.53922 0.54450 0.55542 0.56593 Eigenvalues --- 0.59885 0.65726 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.19611142D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.23829415D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 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2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 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D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 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0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06461 -0.00000 0.00000 -0.00005 -0.00005 -3.06466 D80 0.07643 -0.00000 0.00000 -0.00005 -0.00005 0.07637 D81 0.08934 -0.00000 0.00000 -0.00006 -0.00006 0.08929 D82 -3.05281 -0.00000 0.00000 -0.00005 -0.00005 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.681237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185025 5.343645 7.723420 2 9 0 -0.334117 7.422694 1.451702 3 9 0 2.955951 10.171522 4.811723 4 8 0 2.720128 5.928159 5.038285 5 1 0 1.770447 5.750524 5.006995 6 7 0 5.167104 6.083886 1.617364 7 7 0 4.921042 8.146141 2.518985 8 7 0 4.750319 7.190802 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100248 9.168823 15.948854 11 6 0 5.168072 7.431334 1.436418 12 6 0 4.896401 5.971344 2.903400 13 6 0 4.418110 7.541576 4.817748 14 6 0 2.919276 7.320714 5.137350 15 6 0 2.016689 8.106825 4.121853 16 6 0 1.203529 7.406186 3.225192 17 6 0 0.442689 8.112269 2.303932 18 6 0 0.410084 9.510507 2.297119 19 6 0 1.250230 10.170809 3.163114 20 6 0 2.055320 9.499666 4.037473 21 6 0 2.567859 7.838285 6.474457 22 6 0 2.204852 7.114838 7.599080 23 6 0 1.744942 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085414 6.428450 12.149883 27 6 0 0.734239 6.901974 13.404176 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736455 9.169576 12.537563 30 6 0 1.087154 8.685724 11.287556 31 6 0 0.194524 8.770007 14.897420 32 1 0 5.362261 7.900697 0.481598 33 1 0 4.796902 5.055722 3.467990 34 1 0 1.194188 6.323778 3.179586 35 1 0 -0.316588 10.017939 1.664578 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578755 4.609836 9.955992 38 1 0 1.225257 5.360687 12.018124 39 1 0 0.598238 6.214077 14.231552 40 1 0 0.599422 10.233995 12.694969 41 1 0 1.227982 9.367161 10.456092 42 1 0 4.677155 8.589141 4.958064 43 1 0 5.001286 6.923796 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664210 5.639317 4.208876 4.810199 7 N 6.513518 5.411022 3.635986 4.013768 4.674978 8 N 5.307063 5.471806 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592301 11.725909 11.615014 11 C 7.265219 5.502217 4.877991 4.607104 5.207495 12 C 5.565802 5.618911 5.004851 3.048895 3.774316 13 C 4.273231 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827184 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775663 6.658182 4.204381 2.869040 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353583 24 C 2.561577 8.533298 6.093213 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362630 6.286634 26 C 4.688233 10.837651 8.447372 7.314193 7.207614 27 C 6.066644 12.011418 9.458129 8.653335 8.538865 28 C 6.771054 12.215347 9.308767 9.142210 9.043041 29 C 6.317601 11.273599 8.100535 8.407195 8.334777 30 C 5.007782 10.017948 6.901914 7.023116 6.966185 31 C 8.195629 13.523389 10.550403 10.566803 10.460464 32 H 8.311277 5.798130 5.449491 5.624514 6.164705 33 H 5.001348 5.999610 5.600547 2.745899 3.465648 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878088 8.835816 7.160644 7.043091 39 H 6.755097 12.870688 10.485865 9.439297 9.310285 40 H 7.151641 11.626949 8.228165 9.036726 8.976511 41 H 4.957027 9.343455 5.957498 6.588313 6.562545 42 H 4.938740 6.226397 2.342625 3.304120 4.063138 43 H 3.917391 6.719472 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317529 2.957900 4.649028 12.061808 16 C 4.476999 3.855667 3.561109 5.577344 12.911169 17 C 5.187081 4.483641 4.554394 6.619285 13.696532 18 C 5.901952 4.717993 5.056897 6.860351 13.665543 19 C 5.868065 4.241349 4.606465 6.137779 12.895849 20 C 5.216097 3.514284 3.595375 5.044396 12.109374 21 C 5.781466 4.612808 3.777048 2.381881 9.932438 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342758 8.376040 2.437984 5.390761 26 C 11.301013 10.507935 9.461369 3.719366 4.831937 27 C 12.619370 11.728796 10.727923 4.859967 3.508612 28 C 13.029112 11.914295 11.030204 5.061411 2.592648 29 C 12.182072 10.905508 10.120232 4.214063 3.512403 30 C 10.813333 9.585285 8.770167 2.828962 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275763 4.200814 3.671066 5.784935 13.146256 35 H 6.749065 5.627291 6.073854 7.770423 14.311126 36 H 6.292050 4.771855 4.192077 2.556544 9.723478 37 H 9.196836 8.887374 7.675362 3.343945 7.714779 38 H 11.146165 10.566514 9.434391 4.079140 5.631119 39 H 13.416752 12.633437 11.584843 5.824415 3.488199 40 H 12.680712 11.251052 10.571932 4.851565 3.494553 41 H 10.218596 8.838962 8.129036 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349477 3.974875 3.590000 2.570494 1.398616 17 C 4.852370 4.977798 4.738031 3.845556 2.404651 18 C 5.263290 5.746329 5.127820 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847903 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649272 4.742800 5.854503 24 C 9.038710 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164720 7.039641 26 C 11.508789 10.011494 8.130567 7.303068 8.254301 27 C 12.773658 11.333841 9.365188 8.560966 9.447638 28 C 13.039954 11.775559 9.625855 8.842439 9.595825 29 C 12.078748 10.970457 8.706349 7.933861 8.578614 30 C 10.736494 9.600640 7.366326 6.560865 7.248893 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853910 3.382667 4.179276 34 H 4.478512 3.729192 3.815794 2.793323 2.177989 35 H 6.068285 6.714526 6.204210 5.459485 3.890339 36 H 5.968123 5.266531 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561905 5.689039 6.816003 38 H 11.480674 9.845221 8.172882 7.352310 8.397543 39 H 13.641135 12.118587 10.245652 9.450734 10.382702 40 H 12.469260 11.511257 9.158718 8.425350 8.946050 41 H 10.031264 9.057153 6.730572 5.944530 6.506388 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442496 7.632136 8.228899 7.774985 6.664255 24 C 6.548164 7.632992 7.998587 7.380335 6.304189 25 C 7.851426 8.846638 9.090261 8.413622 7.413068 26 C 8.978865 10.009551 10.345633 9.736243 8.728361 27 C 10.202263 11.169836 11.413862 10.762475 9.809607 28 C 10.435854 11.302312 11.375265 10.634156 9.760377 29 C 9.489360 10.292299 10.251315 9.441754 8.608130 30 C 8.164096 9.024948 9.053543 8.260667 7.359589 31 C 11.794871 12.613094 12.623882 11.864682 11.042347 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300693 5.445795 6.360835 6.231849 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298221 8.491861 9.167372 8.784961 7.691971 38 H 9.027745 10.126655 10.601106 10.077157 9.028341 39 H 11.087265 12.078719 12.382752 11.772474 10.809137 40 H 9.901420 10.606599 10.424709 9.554255 8.809717 41 H 7.492125 8.285479 8.201119 7.337157 6.473077 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472066 5.546779 4.968495 3.758872 2.422725 30 C 5.106522 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293826 6.643469 7.240344 8.685827 34 H 3.877742 4.602081 6.253337 6.588728 7.958012 35 H 6.017130 7.071348 9.156687 8.892017 9.919581 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929365 7.120867 43 H 2.774187 3.498324 5.239634 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514304 13.762596 13.980086 12.975147 11.647383 33 H 9.541216 10.892276 11.450229 10.754915 9.385348 34 H 8.971568 10.251249 10.625563 9.791825 8.445675 35 H 11.171019 12.191457 12.097575 10.956752 9.815650 36 H 6.257591 7.326761 7.313276 6.217128 4.919639 37 H 2.892041 4.225764 5.273536 5.307091 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324149 9.472588 9.582962 8.562408 7.277356 43 H 7.728065 8.977315 9.336689 8.525122 7.200922 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012119 5.209476 3.830234 0.000000 35 H 13.301378 6.175069 7.350079 4.269019 0.000000 36 H 8.629439 6.802324 5.445444 4.513847 5.832921 37 H 6.606121 10.719553 7.255995 7.000369 10.079060 38 H 4.579980 12.516305 9.271162 8.890909 11.457015 39 H 2.671917 14.649295 11.611410 11.068566 13.161881 40 H 2.675443 13.315230 11.382904 10.304662 11.070468 41 H 4.598915 10.896482 8.953171 7.887387 8.949856 42 H 10.904930 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615570 2.222865 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537862 6.331845 4.959729 4.303583 0.000000 41 H 4.106020 4.796383 4.300207 4.959094 2.481745 42 H 2.686454 7.100299 8.496056 10.405579 8.899054 43 H 3.321997 6.072245 7.688420 9.799435 9.056361 41 42 43 41 H 0.000000 42 H 6.536852 0.000000 43 H 6.686781 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437294708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1975. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1975. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1956 1839. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000000032 -0.000000037 2 9 -0.000000795 -0.000000207 0.000000387 3 9 -0.000000567 0.000000156 -0.000000049 4 8 -0.000000131 0.000000056 -0.000000103 5 1 -0.000000022 -0.000000009 0.000000039 6 7 -0.000000616 0.000000416 -0.000000455 7 7 -0.000000756 0.000000378 -0.000000431 8 7 -0.000000473 0.000000358 -0.000000366 9 7 0.000000272 -0.000000077 0.000000043 10 7 0.000001180 -0.000000396 0.000000375 11 6 -0.000000799 0.000000464 -0.000000463 12 6 -0.000000428 0.000000365 -0.000000470 13 6 -0.000000306 0.000000279 -0.000000339 14 6 -0.000000199 0.000000148 -0.000000124 15 6 -0.000000469 0.000000024 0.000000059 16 6 -0.000000568 -0.000000055 0.000000111 17 6 -0.000000782 -0.000000164 0.000000252 18 6 -0.000000920 -0.000000146 0.000000281 19 6 -0.000000844 -0.000000028 0.000000190 20 6 -0.000000752 -0.000000001 0.000000006 21 6 -0.000000102 0.000000015 -0.000000068 22 6 0.000000150 0.000000040 -0.000000004 23 6 0.000000614 -0.000000068 0.000000050 24 6 0.000000499 -0.000000109 0.000000051 25 6 0.000000673 -0.000000178 0.000000149 26 6 0.000000937 -0.000000207 0.000000119 27 6 0.000001083 -0.000000295 0.000000215 28 6 0.000000935 -0.000000294 0.000000248 29 6 0.000000659 -0.000000221 0.000000202 30 6 0.000000540 -0.000000199 0.000000170 31 6 0.000001064 -0.000000333 0.000000349 32 1 -0.000001012 0.000000471 -0.000000479 33 1 -0.000000225 0.000000369 -0.000000432 34 1 -0.000000415 -0.000000049 0.000000135 35 1 -0.000001088 -0.000000223 0.000000415 36 1 -0.000000194 0.000000063 -0.000000053 37 1 0.000000817 -0.000000105 0.000000039 38 1 0.000001041 -0.000000172 0.000000116 39 1 0.000001274 -0.000000287 0.000000223 40 1 0.000000560 -0.000000268 0.000000279 41 1 0.000000318 -0.000000165 0.000000170 42 1 -0.000000407 0.000000324 -0.000000365 43 1 -0.000000144 0.000000361 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000448 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 0.000000014 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= -2.46D-11 DEPred=-4.68D-12 R= 5.25D+00 Trust test= 5.25D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00071 0.00351 0.00415 0.00495 0.00894 Eigenvalues --- 0.01243 0.01504 0.01531 0.01713 0.01786 Eigenvalues --- 0.01815 0.01869 0.01945 0.02018 0.02062 Eigenvalues --- 0.02063 0.02079 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02176 0.02201 0.02207 0.02247 Eigenvalues --- 0.02288 0.02314 0.02392 0.02482 0.02504 Eigenvalues --- 0.02566 0.03416 0.04550 0.04687 0.04952 Eigenvalues --- 0.05520 0.06183 0.06415 0.07257 0.07433 Eigenvalues --- 0.07889 0.08222 0.09454 0.12568 0.12909 Eigenvalues --- 0.15548 0.15589 0.15794 0.15955 0.15976 Eigenvalues --- 0.15992 0.16002 0.16007 0.16021 0.16115 Eigenvalues --- 0.16202 0.16655 0.19041 0.20515 0.22043 Eigenvalues --- 0.22552 0.22921 0.23240 0.23474 0.23698 Eigenvalues --- 0.23901 0.24312 0.24434 0.24761 0.24908 Eigenvalues --- 0.25079 0.25157 0.25402 0.25831 0.25968 Eigenvalues --- 0.27108 0.28307 0.32023 0.33310 0.34074 Eigenvalues --- 0.34437 0.34611 0.34954 0.35207 0.35315 Eigenvalues --- 0.35357 0.35378 0.35456 0.35546 0.35674 Eigenvalues --- 0.35833 0.35906 0.36338 0.36589 0.39605 Eigenvalues --- 0.40155 0.40576 0.40973 0.41742 0.42377 Eigenvalues --- 0.43275 0.43677 0.44550 0.45332 0.45550 Eigenvalues --- 0.46208 0.46498 0.46646 0.46971 0.48905 Eigenvalues --- 0.49294 0.51103 0.51539 0.52079 0.52148 Eigenvalues --- 0.53434 0.53910 0.54444 0.55551 0.56587 Eigenvalues --- 0.59878 0.65707 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.98159571D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.13725204D-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 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 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2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 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0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06466 0.00000 0.00000 0.00004 0.00004 -3.06461 D80 0.07637 0.00000 0.00000 0.00004 0.00004 0.07642 D81 0.08929 0.00000 0.00000 0.00005 0.00005 0.08933 D82 -3.05287 0.00000 0.00000 0.00004 0.00004 -3.05282 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.177043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185014 5.343644 7.723417 2 9 0 -0.334116 7.422717 1.451700 3 9 0 2.955967 10.171521 4.811725 4 8 0 2.720118 5.928159 5.038282 5 1 0 1.770436 5.750529 5.006993 6 7 0 5.167100 6.083874 1.617365 7 7 0 4.921046 8.146129 2.518987 8 7 0 4.750317 7.190791 3.460535 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100250 9.168819 15.948855 11 6 0 5.168074 7.431321 1.436420 12 6 0 4.896395 5.971332 2.903401 13 6 0 4.418110 7.541566 4.817749 14 6 0 2.919274 7.320713 5.137349 15 6 0 2.016692 8.106831 4.121853 16 6 0 1.203528 7.406197 3.225191 17 6 0 0.442694 8.112287 2.303930 18 6 0 0.410097 9.510525 2.297119 19 6 0 1.250247 10.170821 3.163116 20 6 0 2.055332 9.499671 4.037474 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204848 7.114838 7.599079 23 6 0 1.744933 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085462 6.428454 12.149894 27 6 0 0.734287 6.901978 13.404187 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736407 9.169571 12.537553 30 6 0 1.087107 8.685720 11.287545 31 6 0 0.194523 8.770004 14.897420 32 1 0 5.362266 7.900684 0.481600 33 1 0 4.796891 5.055711 3.467990 34 1 0 1.194180 6.323790 3.179583 35 1 0 -0.316571 10.017962 1.664579 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578739 4.609837 9.955989 38 1 0 1.225347 5.360695 12.018143 39 1 0 0.598325 6.214083 14.231572 40 1 0 0.599336 10.233986 12.694949 41 1 0 1.227898 9.367154 10.456073 42 1 0 4.677161 8.589129 4.958066 43 1 0 5.001281 6.923782 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664214 5.639318 4.208876 4.810200 7 N 6.513516 5.411021 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592304 11.725909 11.615012 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565800 5.618915 5.004852 3.048895 3.774318 13 C 4.273228 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395144 6.632347 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994579 9.756604 7.090989 6.362629 6.286634 26 C 4.688232 10.837672 8.447370 7.314193 7.207621 27 C 6.066643 12.011437 9.458127 8.653335 8.538870 28 C 6.771053 12.215348 9.308770 9.142209 9.043040 29 C 6.317600 11.273582 8.100540 8.407194 8.334770 30 C 5.007781 10.017929 6.901919 7.023115 6.966176 31 C 8.195628 13.523389 10.550406 10.566802 10.460463 32 H 8.311275 5.798131 5.449492 5.624513 6.164705 33 H 5.001346 5.999615 5.600548 2.745901 3.465651 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159380 7.700165 5.217716 5.082370 38 H 4.400673 10.878125 8.835811 7.160644 7.043105 39 H 6.755097 12.870718 10.485862 9.439298 9.310295 40 H 7.151640 11.626918 8.228173 9.036726 8.976499 41 H 4.957026 9.343418 5.957507 6.588312 6.562529 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374306 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504429 3.317528 2.957900 4.649028 12.061809 16 C 4.477002 3.855666 3.561110 5.577345 12.911169 17 C 5.187085 4.483640 4.554395 6.619286 13.696533 18 C 5.901955 4.717993 5.056898 6.860352 13.665544 19 C 5.868067 4.241349 4.606466 6.137780 12.895851 20 C 5.216099 3.514284 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479318 7.989641 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301003 10.507925 9.461357 3.719364 4.831937 27 C 12.619362 11.728787 10.727913 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905517 10.120241 4.214064 3.512404 30 C 10.813340 9.585294 8.770177 2.828964 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275766 4.200814 3.671068 5.784935 13.146256 35 H 6.749068 5.627290 6.073855 7.770424 14.311128 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196835 8.887372 7.675360 3.343944 7.714776 38 H 11.146147 10.566495 9.434369 4.079137 5.631119 39 H 13.416739 12.633423 11.584828 5.824414 3.488199 40 H 12.680725 11.251068 10.571948 4.851567 3.494553 41 H 10.218610 8.838980 8.129055 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570557 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349479 3.974878 3.590000 2.570494 1.398616 17 C 4.852372 4.977802 4.738031 3.845556 2.404651 18 C 5.263291 5.746332 5.127820 4.377002 2.807340 19 C 5.082883 5.567544 4.436907 3.847904 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580002 2.571556 3.620849 23 C 8.840186 7.194199 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042899 7.011556 6.164720 7.039642 26 C 11.508779 10.011483 8.130554 7.303066 8.254307 27 C 12.773650 11.333832 9.365177 8.560965 9.447643 28 C 13.039954 11.775558 9.625854 8.842439 9.595826 29 C 12.078756 10.970465 8.706360 7.933863 8.578610 30 C 10.736502 9.600648 7.366337 6.560868 7.248888 31 C 14.412731 13.183196 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689040 6.816004 38 H 11.480656 9.845202 8.172858 7.352305 8.397552 39 H 13.641122 12.118572 10.245635 9.450731 10.382711 40 H 12.469274 11.511270 9.158736 8.425354 8.946042 41 H 10.031280 9.057169 6.730595 5.944534 6.506378 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442498 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632994 7.998590 7.380337 6.304190 25 C 7.851427 8.846640 9.090264 8.413624 7.413069 26 C 8.978878 10.009568 10.345649 9.736255 8.728367 27 C 10.202274 11.169851 11.413877 10.762486 9.809612 28 C 10.435854 11.302313 11.375267 10.634158 9.760379 29 C 9.489350 10.292285 10.251303 9.441748 8.608128 30 C 8.164085 9.024933 9.053530 8.260659 7.359586 31 C 11.794872 12.613095 12.623883 11.864685 11.042349 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300698 5.445799 6.360839 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298223 8.491864 9.167375 8.784963 7.691972 38 H 9.027766 10.126684 10.601133 10.077174 9.028349 39 H 11.087283 12.078743 12.382776 11.772490 10.809144 40 H 9.901402 10.606574 10.424686 9.554242 8.809712 41 H 7.492102 8.285449 8.201090 7.337139 6.473069 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663705 5.293825 6.643466 7.240342 8.685825 34 H 3.877741 4.602081 6.253339 6.588729 7.958013 35 H 6.017129 7.071349 9.156691 8.892020 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218782 4.854336 2.718673 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062398 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929363 7.120866 43 H 2.774187 3.498323 5.239630 5.405988 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514296 13.762589 13.980086 12.975154 11.647391 33 H 9.541205 10.892266 11.450228 10.754921 9.385356 34 H 8.971580 10.251260 10.625563 9.791814 8.445663 35 H 11.171039 12.191476 12.097577 10.956737 9.815633 36 H 6.257588 7.326759 7.313278 6.217133 4.919644 37 H 2.892042 4.225764 5.273533 5.307087 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324134 9.472576 9.582962 8.562422 7.277371 43 H 7.728045 8.977298 9.336688 8.525136 7.200938 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830239 0.000000 35 H 13.301380 6.175070 7.350083 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719552 7.255993 7.000371 10.079063 38 H 4.579980 12.516288 9.271142 8.890932 11.457048 39 H 2.671917 14.649283 11.611395 11.068583 13.161909 40 H 2.675443 13.315243 11.382916 10.304643 11.070439 41 H 4.598915 10.896496 8.953187 7.887363 8.949821 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710535 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615563 2.222871 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303584 0.000000 41 H 4.106030 4.796378 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496028 10.405559 8.899078 43 H 3.321997 6.072242 7.688384 9.799409 9.056386 41 42 43 41 H 0.000000 42 H 6.536881 0.000000 43 H 6.686813 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436512348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1979 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 0.000000000 -0.000000021 2 9 -0.000000816 -0.000000227 0.000000367 3 9 -0.000000655 0.000000104 -0.000000099 4 8 -0.000000079 0.000000100 -0.000000111 5 1 -0.000000080 -0.000000018 0.000000033 6 7 -0.000000635 0.000000433 -0.000000480 7 7 -0.000000721 0.000000410 -0.000000401 8 7 -0.000000480 0.000000351 -0.000000419 9 7 0.000000249 -0.000000076 0.000000065 10 7 0.000001187 -0.000000397 0.000000364 11 6 -0.000000814 0.000000414 -0.000000451 12 6 -0.000000404 0.000000378 -0.000000433 13 6 -0.000000317 0.000000306 -0.000000346 14 6 -0.000000251 0.000000086 -0.000000119 15 6 -0.000000471 0.000000031 0.000000042 16 6 -0.000000529 -0.000000072 0.000000147 17 6 -0.000000765 -0.000000155 0.000000263 18 6 -0.000000945 -0.000000146 0.000000282 19 6 -0.000000858 -0.000000016 0.000000202 20 6 -0.000000608 0.000000044 0.000000061 21 6 -0.000000099 0.000000077 -0.000000049 22 6 0.000000159 -0.000000029 -0.000000012 23 6 0.000000621 -0.000000062 0.000000023 24 6 0.000000537 -0.000000111 0.000000077 25 6 0.000000657 -0.000000169 0.000000120 26 6 0.000000934 -0.000000191 0.000000128 27 6 0.000001058 -0.000000288 0.000000194 28 6 0.000000939 -0.000000291 0.000000234 29 6 0.000000683 -0.000000237 0.000000227 30 6 0.000000540 -0.000000210 0.000000179 31 6 0.000001061 -0.000000336 0.000000348 32 1 -0.000001013 0.000000472 -0.000000481 33 1 -0.000000221 0.000000363 -0.000000438 34 1 -0.000000418 -0.000000071 0.000000128 35 1 -0.000001091 -0.000000208 0.000000401 36 1 -0.000000205 0.000000054 -0.000000041 37 1 0.000000817 -0.000000099 0.000000034 38 1 0.000001029 -0.000000180 0.000000113 39 1 0.000001268 -0.000000290 0.000000223 40 1 0.000000568 -0.000000264 0.000000281 41 1 0.000000334 -0.000000160 0.000000175 42 1 -0.000000417 0.000000327 -0.000000369 43 1 -0.000000132 0.000000353 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 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 0.000000012 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= 2.46D-11 DEPred=-3.18D-12 R=-7.73D+00 Trust test=-7.73D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00071 0.00348 0.00415 0.00492 0.00897 Eigenvalues --- 0.01245 0.01504 0.01531 0.01713 0.01786 Eigenvalues --- 0.01816 0.01866 0.01953 0.02019 0.02062 Eigenvalues --- 0.02063 0.02075 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02237 Eigenvalues --- 0.02288 0.02314 0.02392 0.02482 0.02504 Eigenvalues --- 0.02567 0.03415 0.04551 0.04687 0.04953 Eigenvalues --- 0.05520 0.06182 0.06418 0.07258 0.07434 Eigenvalues --- 0.07888 0.08224 0.09459 0.12579 0.12906 Eigenvalues --- 0.15554 0.15580 0.15801 0.15952 0.15977 Eigenvalues --- 0.15991 0.16003 0.16007 0.16022 0.16117 Eigenvalues --- 0.16201 0.16637 0.19040 0.20534 0.22043 Eigenvalues --- 0.22551 0.22925 0.23247 0.23469 0.23700 Eigenvalues --- 0.23899 0.24314 0.24435 0.24763 0.24908 Eigenvalues --- 0.25080 0.25155 0.25405 0.25830 0.25965 Eigenvalues --- 0.27118 0.28312 0.32016 0.33313 0.34087 Eigenvalues --- 0.34443 0.34610 0.34953 0.35208 0.35317 Eigenvalues --- 0.35357 0.35378 0.35456 0.35547 0.35672 Eigenvalues --- 0.35837 0.35907 0.36361 0.36593 0.39614 Eigenvalues --- 0.40153 0.40579 0.40976 0.41737 0.42377 Eigenvalues --- 0.43266 0.43686 0.44559 0.45335 0.45548 Eigenvalues --- 0.46204 0.46504 0.46650 0.46975 0.48903 Eigenvalues --- 0.49326 0.51088 0.51541 0.52048 0.52142 Eigenvalues --- 0.53418 0.53917 0.54462 0.55563 0.56590 Eigenvalues --- 0.59886 0.65739 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.73643304D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.12545370D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 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-3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 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0.00000 -0.00005 -0.00005 0.08928 D82 -3.05282 -0.00000 0.00000 -0.00005 -0.00005 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.243641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185027 5.343645 7.723420 2 9 0 -0.334117 7.422689 1.451702 3 9 0 2.955948 10.171522 4.811723 4 8 0 2.720130 5.928159 5.038285 5 1 0 1.770449 5.750523 5.006995 6 7 0 5.167105 6.083888 1.617364 7 7 0 4.921041 8.146143 2.518985 8 7 0 4.750319 7.190804 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100248 9.168823 15.948854 11 6 0 5.168072 7.431336 1.436418 12 6 0 4.896402 5.971346 2.903401 13 6 0 4.418110 7.541578 4.817748 14 6 0 2.919276 7.320715 5.137350 15 6 0 2.016689 8.106824 4.121853 16 6 0 1.203529 7.406184 3.225193 17 6 0 0.442689 8.112266 2.303932 18 6 0 0.410081 9.510504 2.297119 19 6 0 1.250227 10.170807 3.163114 20 6 0 2.055318 9.499665 4.037472 21 6 0 2.567859 7.838286 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744943 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085406 6.428449 12.149881 27 6 0 0.734231 6.901974 13.404174 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736464 9.169577 12.537565 30 6 0 1.087163 8.685725 11.287558 31 6 0 0.194525 8.770007 14.897420 32 1 0 5.362261 7.900699 0.481598 33 1 0 4.796904 5.055724 3.467990 34 1 0 1.194189 6.323776 3.179586 35 1 0 -0.316591 10.017935 1.664578 36 1 0 2.580434 8.915162 6.605642 37 1 0 1.578758 4.609835 9.955992 38 1 0 1.225241 5.360686 12.018120 39 1 0 0.598223 6.214076 14.231549 40 1 0 0.599437 10.233996 12.694972 41 1 0 1.227997 9.367162 10.456096 42 1 0 4.677154 8.589143 4.958063 43 1 0 5.001287 6.923799 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664210 5.639317 4.208876 4.810198 7 N 6.513518 5.411022 3.635987 4.013768 4.674978 8 N 5.307063 5.471806 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354798 14.603804 11.592301 11.725909 11.615014 11 C 7.265219 5.502217 4.877991 4.607104 5.207495 12 C 5.565802 5.618910 5.004851 3.048895 3.774316 13 C 4.273231 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827183 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775663 6.658182 4.204381 2.869040 2.961244 23 C 1.694261 8.395140 6.632346 4.444831 4.353582 24 C 2.561577 8.533297 6.093213 4.903706 4.851043 25 C 3.994580 9.756601 7.090987 6.362630 6.286634 26 C 4.688233 10.837647 8.447372 7.314193 7.207613 27 C 6.066644 12.011415 9.458129 8.653335 8.538864 28 C 6.771054 12.215348 9.308767 9.142210 9.043041 29 C 6.317601 11.273603 8.100534 8.407195 8.334779 30 C 5.007782 10.017951 6.901913 7.023116 6.966186 31 C 8.195629 13.523389 10.550403 10.566803 10.460464 32 H 8.311277 5.798130 5.449492 5.624514 6.164705 33 H 5.001349 5.999610 5.600547 2.745899 3.465648 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222070 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878081 8.835817 7.160644 7.043089 39 H 6.755097 12.870683 10.485865 9.439297 9.310283 40 H 7.151641 11.626955 8.228163 9.036727 8.976513 41 H 4.957027 9.343462 5.957496 6.588314 6.562547 42 H 4.938740 6.226397 2.342625 3.304120 4.063138 43 H 3.917391 6.719472 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947770 6.041540 0.000000 10 N 15.577338 14.374304 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317529 2.957900 4.649028 12.061808 16 C 4.476999 3.855667 3.561109 5.577344 12.911169 17 C 5.187081 4.483641 4.554394 6.619285 13.696533 18 C 5.901952 4.717993 5.056897 6.860351 13.665543 19 C 5.868065 4.241349 4.606465 6.137779 12.895849 20 C 5.216097 3.514284 3.595375 5.044396 12.109374 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342758 8.376040 2.437984 5.390761 26 C 11.301014 10.507937 9.461370 3.719366 4.831937 27 C 12.619371 11.728797 10.727924 4.859968 3.508612 28 C 13.029111 11.914295 11.030204 5.061411 2.592648 29 C 12.182071 10.905506 10.120231 4.214062 3.512404 30 C 10.813331 9.585283 8.770165 2.828962 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275763 4.200814 3.671066 5.784935 13.146257 35 H 6.749064 5.627291 6.073854 7.770423 14.311126 36 H 6.292050 4.771854 4.192077 2.556544 9.723478 37 H 9.196836 8.887374 7.675362 3.343944 7.714780 38 H 11.146168 10.566517 9.434394 4.079140 5.631119 39 H 13.416754 12.633439 11.584846 5.824415 3.488199 40 H 12.680710 11.251049 10.571929 4.851564 3.494553 41 H 10.218593 8.838959 8.129033 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077854 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786508 2.563318 1.569671 0.000000 16 C 4.349477 3.974874 3.590000 2.570494 1.398616 17 C 4.852370 4.977798 4.738031 3.845556 2.404651 18 C 5.263290 5.746329 5.127820 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847904 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649272 4.742800 5.854503 24 C 9.038711 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164720 7.039641 26 C 11.508790 10.011496 8.130569 7.303069 8.254300 27 C 12.773659 11.333842 9.365189 8.560966 9.447637 28 C 13.039953 11.775558 9.625854 8.842439 9.595825 29 C 12.078746 10.970456 8.706347 7.933861 8.578615 30 C 10.736493 9.600638 7.366324 6.560865 7.248894 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853910 3.382666 4.179276 34 H 4.478512 3.729191 3.815794 2.793323 2.177989 35 H 6.068285 6.714526 6.204210 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561904 5.689039 6.816002 38 H 11.480677 9.845225 8.172886 7.352310 8.397541 39 H 13.641137 12.118589 10.245655 9.450734 10.382701 40 H 12.469257 11.511254 9.158714 8.425350 8.946051 41 H 10.031261 9.057150 6.730568 5.944529 6.506390 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442496 7.632135 8.228899 7.774985 6.664255 24 C 6.548164 7.632992 7.998587 7.380335 6.304189 25 C 7.851426 8.846638 9.090261 8.413622 7.413068 26 C 8.978863 10.009548 10.345630 9.736241 8.728360 27 C 10.202261 11.169834 11.413859 10.762474 9.809606 28 C 10.435854 11.302312 11.375265 10.634156 9.760377 29 C 9.489362 10.292301 10.251317 9.441756 8.608131 30 C 8.164098 9.024951 9.053546 8.260669 7.359590 31 C 11.794872 12.613095 12.623882 11.864682 11.042346 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300693 5.445794 6.360834 6.231849 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298220 8.491861 9.167371 8.784961 7.691971 38 H 9.027741 10.126650 10.601101 10.077154 9.028340 39 H 11.087262 12.078715 12.382748 11.772471 10.809136 40 H 9.901423 10.606603 10.424714 9.554258 8.809718 41 H 7.492129 8.285484 8.201124 7.337160 6.473079 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293825 6.643469 7.240344 8.685827 34 H 3.877742 4.602081 6.253336 6.588728 7.958012 35 H 6.017130 7.071348 9.156687 8.892017 9.919581 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718670 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950462 6.186649 5.913621 4.627111 3.406978 41 H 4.470586 3.766928 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124159 5.929365 7.120867 43 H 2.774187 3.498324 5.239634 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514305 13.762597 13.980086 12.975145 11.647382 33 H 9.541218 10.892278 11.450229 10.754913 9.385347 34 H 8.971565 10.251247 10.625563 9.791827 8.445677 35 H 11.171015 12.191454 12.097575 10.956755 9.815653 36 H 6.257591 7.326762 7.313276 6.217127 4.919638 37 H 2.892041 4.225764 5.273536 5.307092 4.315971 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324152 9.472590 9.582962 8.562406 7.277353 43 H 7.728068 8.977317 9.336689 8.525120 7.200919 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012119 5.209477 3.830233 0.000000 35 H 13.301378 6.175069 7.350079 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832921 37 H 6.606121 10.719553 7.255995 7.000369 10.079059 38 H 4.579980 12.516307 9.271166 8.890905 11.457009 39 H 2.671917 14.649297 11.611412 11.068563 13.161876 40 H 2.675443 13.315227 11.382901 10.304665 11.070473 41 H 4.598915 10.896479 8.953168 7.887391 8.949863 42 H 10.904929 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615571 2.222864 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537860 6.331845 4.959729 4.303583 0.000000 41 H 4.106018 4.796383 4.300207 4.959094 2.481745 42 H 2.686454 7.100299 8.496061 10.405583 8.899049 43 H 3.321997 6.072245 7.688426 9.799439 9.056356 41 42 43 41 H 0.000000 42 H 6.536846 0.000000 43 H 6.686775 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437353812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000044 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3338 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000397 -0.000000034 -0.000000041 2 9 -0.000000793 -0.000000199 0.000000393 3 9 -0.000000612 0.000000120 -0.000000091 4 8 -0.000000138 0.000000048 -0.000000104 5 1 -0.000000015 -0.000000008 0.000000040 6 7 -0.000000622 0.000000410 -0.000000444 7 7 -0.000000752 0.000000381 -0.000000440 8 7 -0.000000480 0.000000338 -0.000000345 9 7 0.000000276 -0.000000082 0.000000022 10 7 0.000001176 -0.000000395 0.000000380 11 6 -0.000000797 0.000000473 -0.000000472 12 6 -0.000000421 0.000000370 -0.000000480 13 6 -0.000000297 0.000000280 -0.000000336 14 6 -0.000000191 0.000000144 -0.000000102 15 6 -0.000000484 0.000000073 0.000000053 16 6 -0.000000568 -0.000000054 0.000000116 17 6 -0.000000790 -0.000000206 0.000000234 18 6 -0.000000919 -0.000000143 0.000000286 19 6 -0.000000813 -0.000000017 0.000000217 20 6 -0.000000721 0.000000019 0.000000030 21 6 -0.000000110 0.000000022 -0.000000057 22 6 0.000000158 0.000000056 -0.000000018 23 6 0.000000614 -0.000000075 0.000000045 24 6 0.000000496 -0.000000100 0.000000062 25 6 0.000000675 -0.000000170 0.000000144 26 6 0.000000939 -0.000000206 0.000000140 27 6 0.000001083 -0.000000259 0.000000231 28 6 0.000000931 -0.000000285 0.000000259 29 6 0.000000646 -0.000000245 0.000000223 30 6 0.000000526 -0.000000187 0.000000189 31 6 0.000001085 -0.000000357 0.000000285 32 1 -0.000001012 0.000000471 -0.000000479 33 1 -0.000000225 0.000000374 -0.000000433 34 1 -0.000000413 -0.000000051 0.000000133 35 1 -0.000001096 -0.000000216 0.000000406 36 1 -0.000000192 0.000000049 -0.000000060 37 1 0.000000814 -0.000000118 0.000000047 38 1 0.000001048 -0.000000178 0.000000117 39 1 0.000001281 -0.000000284 0.000000214 40 1 0.000000557 -0.000000280 0.000000273 41 1 0.000000314 -0.000000166 0.000000167 42 1 -0.000000407 0.000000321 -0.000000365 43 1 -0.000000149 0.000000366 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000448 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 0.000000020 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= -2.91D-11 DEPred=-4.24D-12 R= 6.86D+00 Trust test= 6.86D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00346 0.00414 0.00494 0.00891 Eigenvalues --- 0.01242 0.01506 0.01531 0.01712 0.01786 Eigenvalues --- 0.01815 0.01872 0.01944 0.02018 0.02061 Eigenvalues --- 0.02063 0.02081 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02177 0.02201 0.02207 0.02256 Eigenvalues --- 0.02287 0.02314 0.02392 0.02482 0.02504 Eigenvalues --- 0.02566 0.03419 0.04554 0.04688 0.04953 Eigenvalues --- 0.05518 0.06176 0.06414 0.07253 0.07424 Eigenvalues --- 0.07883 0.08222 0.09454 0.12570 0.12908 Eigenvalues --- 0.15547 0.15584 0.15793 0.15951 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16021 0.16115 Eigenvalues --- 0.16203 0.16657 0.19038 0.20503 0.22042 Eigenvalues --- 0.22555 0.22921 0.23239 0.23469 0.23698 Eigenvalues --- 0.23899 0.24316 0.24438 0.24757 0.24907 Eigenvalues --- 0.25079 0.25156 0.25411 0.25831 0.25975 Eigenvalues --- 0.27101 0.28310 0.32009 0.33311 0.34071 Eigenvalues --- 0.34437 0.34609 0.34951 0.35206 0.35316 Eigenvalues --- 0.35357 0.35379 0.35456 0.35547 0.35673 Eigenvalues --- 0.35834 0.35907 0.36344 0.36588 0.39604 Eigenvalues --- 0.40160 0.40587 0.40974 0.41739 0.42378 Eigenvalues --- 0.43272 0.43698 0.44541 0.45330 0.45546 Eigenvalues --- 0.46203 0.46505 0.46647 0.46986 0.48902 Eigenvalues --- 0.49303 0.51083 0.51530 0.52037 0.52139 Eigenvalues --- 0.53401 0.53909 0.54475 0.55564 0.56587 Eigenvalues --- 0.59877 0.65697 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.11027713D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.36146575D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23667 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 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D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01057 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00001 0.00001 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00001 0.00001 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D79 -3.06467 0.00000 0.00000 0.00009 0.00009 -3.06458 D80 0.07637 0.00000 0.00000 0.00008 0.00008 0.07645 D81 0.08928 0.00000 0.00000 0.00009 0.00009 0.08937 D82 -3.05287 0.00000 0.00000 0.00009 0.00009 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13116 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00001 -0.00001 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.268419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185003 5.343645 7.723415 2 9 0 -0.334111 7.422735 1.451690 3 9 0 2.955976 10.171521 4.811728 4 8 0 2.720106 5.928160 5.038280 5 1 0 1.770423 5.750535 5.006990 6 7 0 5.167096 6.083863 1.617369 7 7 0 4.921051 8.146120 2.518990 8 7 0 4.750315 7.190782 3.460539 9 7 0 1.882933 7.714798 8.752392 10 7 0 -0.100247 9.168815 15.948858 11 6 0 5.168078 7.431311 1.436424 12 6 0 4.896387 5.971323 2.903405 13 6 0 4.418106 7.541559 4.817752 14 6 0 2.919269 7.320713 5.137349 15 6 0 2.016694 8.106835 4.121851 16 6 0 1.203528 7.406206 3.225186 17 6 0 0.442700 8.112300 2.303924 18 6 0 0.410110 9.510538 2.297113 19 6 0 1.250261 10.170830 3.163113 20 6 0 2.055340 9.499675 4.037473 21 6 0 2.567854 7.838285 6.474456 22 6 0 2.204842 7.114839 7.599078 23 6 0 1.744926 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085502 6.428457 12.149904 27 6 0 0.734329 6.901979 13.404198 28 6 0 0.556932 8.277908 13.604455 29 6 0 0.736369 9.169566 12.537545 30 6 0 1.087068 8.685716 11.287537 31 6 0 0.194526 8.770001 14.897423 32 1 0 5.362275 7.900673 0.481605 33 1 0 4.796878 5.055702 3.467993 34 1 0 1.194175 6.323799 3.179578 35 1 0 -0.316553 10.017980 1.664571 36 1 0 2.580439 8.915161 6.605643 37 1 0 1.578727 4.609838 9.955987 38 1 0 1.225421 5.360702 12.018160 39 1 0 0.598398 6.214087 14.231590 40 1 0 0.599267 10.233978 12.694936 41 1 0 1.227830 9.367148 10.456058 42 1 0 4.677162 8.589120 4.958069 43 1 0 5.001274 6.923772 5.505826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071286 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635988 4.013767 4.674979 8 N 5.307057 5.471806 3.732314 2.864478 3.653161 9 N 2.602385 7.635498 4.766103 4.205658 4.230724 10 N 9.354796 14.603813 11.592307 11.725909 11.615013 11 C 7.265215 5.502217 4.877994 4.607103 5.207496 12 C 5.565796 5.618913 5.004853 3.048894 3.774317 13 C 4.273225 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542556 3.622711 2.370887 2.466021 2.529085 16 C 5.044950 2.347316 3.638015 2.787820 2.497488 17 C 6.330242 1.343591 4.104391 4.175375 3.827186 18 C 7.068097 2.372241 3.638903 5.067890 4.830270 19 C 6.706103 3.604334 2.372213 4.865896 4.817620 20 C 5.556579 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658187 4.204382 2.869040 2.961244 23 C 1.694261 8.395153 6.632346 4.444831 4.353585 24 C 2.561577 8.533308 6.093214 4.903706 4.851044 25 C 3.994579 9.756613 7.090989 6.362629 6.286635 26 C 4.688232 10.837696 8.447368 7.314193 7.207629 27 C 6.066643 12.011460 9.458126 8.653335 8.538877 28 C 6.771052 12.215357 9.308771 9.142209 9.043040 29 C 6.317600 11.273577 8.100545 8.407194 8.334765 30 C 5.007781 10.017922 6.901923 7.023115 6.966171 31 C 8.195627 13.523398 10.550408 10.566802 10.460463 32 H 8.311273 5.798129 5.449494 5.624513 6.164706 33 H 5.001342 5.999614 5.600548 2.745900 3.465650 34 H 4.752778 2.555174 4.535727 2.437164 2.000032 35 H 8.050887 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159389 7.700164 5.217716 5.082372 38 H 4.400673 10.878161 8.835805 7.160643 7.043117 39 H 6.755096 12.870751 10.485859 9.439298 9.310304 40 H 7.151639 11.626902 8.228180 9.036725 8.976491 41 H 4.957025 9.343396 5.957514 6.588311 6.562518 42 H 4.938735 6.226396 2.342624 3.304120 4.063138 43 H 3.917382 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022108 6.947768 6.041538 0.000000 10 N 15.577336 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806707 14.330881 13 C 3.595596 2.429558 1.440637 4.683856 12.122912 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649031 12.061813 16 C 4.477001 3.855666 3.561109 5.577349 12.911175 17 C 5.187083 4.483640 4.554394 6.619291 13.696541 18 C 5.901955 4.717992 5.056897 6.860358 13.665554 19 C 5.868067 4.241349 4.606466 6.137785 12.895859 20 C 5.216100 3.514285 3.595376 5.044399 12.109381 21 C 5.781466 4.612809 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479314 7.989638 6.829186 2.306809 7.773879 24 C 8.883820 8.036626 7.014006 1.343305 6.862383 25 C 10.305272 9.342756 8.376035 2.437985 5.390760 26 C 11.300993 10.507916 9.461346 3.719363 4.831937 27 C 12.619353 11.728779 10.727903 4.859966 3.508612 28 C 13.029109 11.914295 11.030201 5.061412 2.592648 29 C 12.182084 10.905524 10.120247 4.214066 3.512404 30 C 10.813345 9.585301 8.770183 2.828966 4.834357 31 C 14.432658 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594447 14.023962 34 H 4.275765 4.200813 3.671067 5.784939 13.146260 35 H 6.749067 5.627289 6.073854 7.770430 14.311140 36 H 6.292052 4.771856 4.192078 2.556544 9.723481 37 H 9.196831 8.887370 7.675357 3.343944 7.714773 38 H 11.146130 10.566478 9.434350 4.079134 5.631120 39 H 13.416726 12.633410 11.584813 5.824412 3.488199 40 H 12.680734 11.251081 10.571960 4.851569 3.494553 41 H 10.218621 8.838995 8.129069 2.462093 5.654553 42 H 4.204358 2.490951 2.050195 4.792602 11.998213 43 H 3.981588 3.228275 2.077853 4.570553 11.837341 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127819 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501229 1.476221 2.431182 22 C 6.845380 5.531853 3.580000 2.571556 3.620851 23 C 8.840183 7.194194 5.649266 4.742800 5.854508 24 C 9.038707 7.618477 5.694207 4.797864 5.767737 25 C 10.400500 9.042896 7.011553 6.164719 7.039645 26 C 11.508770 10.011472 8.130541 7.303064 8.254314 27 C 12.773642 11.333821 9.365166 8.560963 9.447650 28 C 13.039953 11.775555 9.625852 8.842440 9.595830 29 C 12.078761 10.970469 8.706366 7.933865 8.578610 30 C 10.736508 9.600652 7.366345 6.560870 7.248887 31 C 14.412731 13.183193 10.997612 10.236391 10.948654 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672157 37 H 9.665770 7.911981 6.561900 5.689039 6.816007 38 H 11.480640 9.845182 8.172836 7.352300 8.397562 39 H 13.641110 12.118557 10.245619 9.450729 10.382720 40 H 12.469285 11.511280 9.158749 8.425357 8.946039 41 H 10.031292 9.057181 6.730613 5.944538 6.506372 42 H 3.739453 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688785 4.990239 4.259320 2.993622 22 C 4.496494 5.669103 6.088618 5.470657 4.288919 23 C 6.442504 7.632146 8.228909 7.774992 6.664259 24 C 6.548171 7.633001 7.998597 7.380343 6.304193 25 C 7.851433 8.846648 9.090272 8.413630 7.413073 26 C 8.978892 10.009588 10.345669 9.736268 8.728373 27 C 10.202288 11.169870 11.413896 10.762499 9.809619 28 C 10.435860 11.302321 11.375276 10.634165 9.760383 29 C 9.489347 10.292282 10.251300 9.441748 8.608129 30 C 8.164081 9.024928 9.053526 8.260658 7.359586 31 C 11.794877 12.613103 12.623893 11.864692 11.042353 32 H 5.006686 5.250509 5.514678 5.408582 5.112418 33 H 4.300696 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298228 8.491871 9.167381 8.784968 7.691975 38 H 9.027788 10.126713 10.601161 10.077192 9.028357 39 H 11.087302 12.078769 12.382801 11.772507 10.809153 40 H 9.901393 10.606562 10.424676 9.554236 8.809711 41 H 7.492089 8.285431 8.201073 7.337129 6.473065 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551350 1.471874 0.000000 26 C 6.032884 4.736460 3.022578 2.510102 1.401679 27 C 7.229094 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106527 4.161947 3.791730 2.479570 1.402130 31 C 8.800407 7.748985 6.625201 5.699866 4.228239 32 H 6.612635 7.825940 9.878571 10.032359 11.374394 33 H 4.663704 5.293822 6.643461 7.240337 8.685820 34 H 3.877742 4.602084 6.253344 6.588734 7.958018 35 H 6.017131 7.071353 9.156699 8.892028 9.919594 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940982 38 H 6.218778 4.854333 2.718674 2.747684 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950472 6.186653 5.913616 4.627111 3.406977 41 H 4.470598 3.766934 4.062397 2.666906 2.147770 42 H 2.704138 3.906507 6.124153 5.929359 7.120863 43 H 2.774186 3.498319 5.239624 5.405982 6.718517 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514288 13.762582 13.980086 12.975161 11.647397 33 H 9.541192 10.892255 11.450223 10.754924 9.385359 34 H 8.971595 10.251273 10.625568 9.791810 8.445658 35 H 11.171063 12.191499 12.097589 10.956734 9.815629 36 H 6.257585 7.326758 7.313279 6.217137 4.919649 37 H 2.892043 4.225763 5.273530 5.307083 4.315963 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324120 9.472564 9.582961 8.562431 7.277381 43 H 7.728025 8.977281 9.336683 8.525144 7.200947 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012123 5.209476 3.830237 0.000000 35 H 13.301392 6.175069 7.350082 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832921 37 H 6.606115 10.719550 7.255988 7.000376 10.079071 38 H 4.579980 12.516274 9.271121 8.890954 11.457082 39 H 2.671917 14.649272 11.611378 11.068603 13.161942 40 H 2.675443 13.315255 11.382924 10.304633 11.070426 41 H 4.598915 10.896509 8.953197 7.887349 8.949802 42 H 10.904930 4.580619 3.836627 4.519503 6.150281 43 H 10.710531 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615557 2.222876 0.000000 39 H 8.329427 4.670700 2.453711 0.000000 40 H 6.537876 6.331835 4.959730 4.303584 0.000000 41 H 4.106038 4.796374 4.300207 4.959094 2.481745 42 H 2.686456 7.100294 8.496004 10.405541 8.899095 43 H 3.321997 6.072236 7.688351 9.799384 9.056403 41 42 43 41 H 0.000000 42 H 6.536904 0.000000 43 H 6.686836 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435677637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000075 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3213 1121. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3206 998. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 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 0.000000394 -0.000000011 -0.000000061 2 9 -0.000000814 -0.000000222 0.000000375 3 9 -0.000000664 0.000000093 -0.000000101 4 8 -0.000000144 0.000000072 -0.000000108 5 1 -0.000000023 -0.000000019 0.000000041 6 7 -0.000000647 0.000000411 -0.000000479 7 7 -0.000000735 0.000000410 -0.000000401 8 7 -0.000000481 0.000000357 -0.000000428 9 7 0.000000258 -0.000000056 -0.000000010 10 7 0.000001180 -0.000000393 0.000000383 11 6 -0.000000799 0.000000428 -0.000000436 12 6 -0.000000398 0.000000375 -0.000000442 13 6 -0.000000318 0.000000304 -0.000000350 14 6 -0.000000207 0.000000122 -0.000000117 15 6 -0.000000502 0.000000053 0.000000033 16 6 -0.000000515 -0.000000062 0.000000168 17 6 -0.000000760 -0.000000180 0.000000249 18 6 -0.000000942 -0.000000105 0.000000300 19 6 -0.000000847 -0.000000051 0.000000203 20 6 -0.000000618 0.000000040 0.000000046 21 6 -0.000000115 0.000000101 -0.000000057 22 6 0.000000147 -0.000000007 -0.000000002 23 6 0.000000620 -0.000000084 0.000000032 24 6 0.000000546 -0.000000112 0.000000104 25 6 0.000000647 -0.000000162 0.000000122 26 6 0.000000929 -0.000000216 0.000000172 27 6 0.000001041 -0.000000241 0.000000220 28 6 0.000000923 -0.000000266 0.000000283 29 6 0.000000679 -0.000000265 0.000000270 30 6 0.000000531 -0.000000159 0.000000201 31 6 0.000001101 -0.000000381 0.000000226 32 1 -0.000001016 0.000000470 -0.000000473 33 1 -0.000000217 0.000000371 -0.000000443 34 1 -0.000000419 -0.000000063 0.000000129 35 1 -0.000001087 -0.000000219 0.000000409 36 1 -0.000000200 0.000000034 -0.000000043 37 1 0.000000813 -0.000000119 0.000000049 38 1 0.000001029 -0.000000187 0.000000108 39 1 0.000001274 -0.000000289 0.000000200 40 1 0.000000574 -0.000000281 0.000000267 41 1 0.000000338 -0.000000164 0.000000172 42 1 -0.000000415 0.000000308 -0.000000368 43 1 -0.000000142 0.000000363 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= 4.18D-11 DEPred=-1.27D-11 R=-3.30D+00 Trust test=-3.30D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00340 0.00415 0.00492 0.00897 Eigenvalues --- 0.01247 0.01505 0.01531 0.01713 0.01786 Eigenvalues --- 0.01816 0.01866 0.01958 0.02019 0.02062 Eigenvalues --- 0.02063 0.02074 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02240 Eigenvalues --- 0.02288 0.02314 0.02392 0.02482 0.02504 Eigenvalues --- 0.02568 0.03416 0.04555 0.04688 0.04954 Eigenvalues --- 0.05519 0.06179 0.06422 0.07256 0.07427 Eigenvalues --- 0.07878 0.08225 0.09462 0.12580 0.12894 Eigenvalues --- 0.15556 0.15573 0.15807 0.15950 0.15977 Eigenvalues --- 0.15991 0.16003 0.16007 0.16023 0.16117 Eigenvalues --- 0.16202 0.16627 0.19039 0.20541 0.22044 Eigenvalues --- 0.22549 0.22929 0.23251 0.23460 0.23700 Eigenvalues --- 0.23896 0.24318 0.24440 0.24761 0.24907 Eigenvalues --- 0.25080 0.25153 0.25413 0.25829 0.25965 Eigenvalues --- 0.27124 0.28319 0.32001 0.33319 0.34097 Eigenvalues --- 0.34445 0.34608 0.34951 0.35207 0.35315 Eigenvalues --- 0.35358 0.35380 0.35456 0.35547 0.35677 Eigenvalues --- 0.35834 0.35908 0.36381 0.36580 0.39628 Eigenvalues --- 0.40173 0.40605 0.40995 0.41747 0.42377 Eigenvalues --- 0.43263 0.43705 0.44560 0.45329 0.45534 Eigenvalues --- 0.46198 0.46499 0.46650 0.46971 0.48905 Eigenvalues --- 0.49319 0.51035 0.51552 0.52034 0.52139 Eigenvalues --- 0.53402 0.53941 0.54497 0.55579 0.56593 Eigenvalues --- 0.59889 0.65757 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.35399726D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58509 0.41491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 0.00000 -0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 -0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 -0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 0.00000 2.72241 R13 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 -0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 -0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 -0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 0.00000 -0.00000 0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 -0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 -0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 -0.00000 0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 -0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 -0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 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-2.40492 0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 -0.00000 -0.00000 0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 -0.00000 0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 -0.00000 0.00000 -0.01197 D29 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13676 D31 -0.96894 0.00000 0.00000 -0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 0.00000 0.00000 0.00000 0.00000 -0.92959 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 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0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 -0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 -0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 -0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 -0.00000 0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 0.00000 0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 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0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D103 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 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=-5.302075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185014 5.343645 7.723417 2 9 0 -0.334115 7.422717 1.451698 3 9 0 2.955966 10.171521 4.811725 4 8 0 2.720117 5.928160 5.038282 5 1 0 1.770435 5.750530 5.006993 6 7 0 5.167100 6.083874 1.617366 7 7 0 4.921046 8.146129 2.518987 8 7 0 4.750317 7.190791 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948856 11 6 0 5.168075 7.431321 1.436420 12 6 0 4.896394 5.971332 2.903402 13 6 0 4.418109 7.541566 4.817750 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016692 8.106831 4.121852 16 6 0 1.203528 7.406197 3.225190 17 6 0 0.442694 8.112287 2.303929 18 6 0 0.410098 9.510525 2.297117 19 6 0 1.250248 10.170821 3.163114 20 6 0 2.055332 9.499671 4.037473 21 6 0 2.567857 7.838285 6.474456 22 6 0 2.204847 7.114839 7.599079 23 6 0 1.744934 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085462 6.428454 12.149894 27 6 0 0.734288 6.901977 13.404188 28 6 0 0.556931 8.277910 13.604453 29 6 0 0.736408 9.169571 12.537553 30 6 0 1.087107 8.685720 11.287545 31 6 0 0.194524 8.770003 14.897421 32 1 0 5.362267 7.900683 0.481601 33 1 0 4.796890 5.055711 3.467991 34 1 0 1.194180 6.323789 3.179583 35 1 0 -0.316569 10.017962 1.664576 36 1 0 2.580439 8.915162 6.605642 37 1 0 1.578740 4.609837 9.955989 38 1 0 1.225347 5.360695 12.018143 39 1 0 0.598325 6.214083 14.231572 40 1 0 0.599336 10.233986 12.694950 41 1 0 1.227898 9.367154 10.456073 42 1 0 4.677160 8.589129 4.958066 43 1 0 5.001280 6.923783 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664213 5.639318 4.208876 4.810200 7 N 6.513515 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635493 4.766103 4.205658 4.230723 10 N 9.354796 14.603806 11.592305 11.725909 11.615012 11 C 7.265216 5.502218 4.877992 4.607103 5.207495 12 C 5.565799 5.618914 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830270 19 C 6.706100 3.604335 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395146 6.632347 4.444831 4.353583 24 C 2.561577 8.533302 6.093214 4.903706 4.851043 25 C 3.994579 9.756606 7.090989 6.362629 6.286634 26 C 4.688232 10.837673 8.447370 7.314193 7.207621 27 C 6.066643 12.011439 9.458128 8.653335 8.538870 28 C 6.771053 12.215350 9.308770 9.142209 9.043040 29 C 6.317600 11.273585 8.100541 8.407194 8.334770 30 C 5.007781 10.017931 6.901919 7.023115 6.966176 31 C 8.195628 13.523391 10.550406 10.566802 10.460463 32 H 8.311274 5.798130 5.449492 5.624513 6.164705 33 H 5.001345 5.999614 5.600548 2.745900 3.465650 34 H 4.752775 2.555174 4.535727 2.437164 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159382 7.700164 5.217716 5.082370 38 H 4.400673 10.878126 8.835811 7.160643 7.043104 39 H 6.755096 12.870720 10.485862 9.439297 9.310295 40 H 7.151640 11.626921 8.228174 9.036726 8.976499 41 H 4.957026 9.343420 5.957507 6.588312 6.562530 42 H 4.938737 6.226397 2.342624 3.304120 4.063138 43 H 3.917386 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649029 12.061810 16 C 4.477001 3.855666 3.561110 5.577346 12.911171 17 C 5.187083 4.483640 4.554394 6.619287 13.696535 18 C 5.901954 4.717992 5.056897 6.860353 13.665547 19 C 5.868066 4.241348 4.606465 6.137781 12.895853 20 C 5.216099 3.514284 3.595376 5.044398 12.109378 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014008 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301002 10.507925 9.461356 3.719364 4.831937 27 C 12.619361 11.728787 10.727913 4.859967 3.508612 28 C 13.029110 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905517 10.120241 4.214064 3.512404 30 C 10.813340 9.585294 8.770176 2.828964 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275765 4.200814 3.671067 5.784936 13.146257 35 H 6.749067 5.627290 6.073854 7.770425 14.311131 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196833 8.887371 7.675359 3.343944 7.714776 38 H 11.146146 10.566494 9.434368 4.079137 5.631119 39 H 13.416738 12.633423 11.584827 5.824414 3.488199 40 H 12.680724 11.251069 10.571948 4.851567 3.494553 41 H 10.218610 8.838980 8.129055 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194197 5.649268 4.742800 5.854505 24 C 9.038709 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042899 7.011555 6.164719 7.039642 26 C 11.508779 10.011482 8.130553 7.303066 8.254307 27 C 12.773649 11.333831 9.365176 8.560964 9.447644 28 C 13.039953 11.775557 9.625854 8.842439 9.595827 29 C 12.078755 10.970464 8.706359 7.933863 8.578611 30 C 10.736502 9.600647 7.366337 6.560868 7.248889 31 C 14.412731 13.183195 10.997613 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911983 6.561902 5.689039 6.816005 38 H 11.480656 9.845201 8.172857 7.352304 8.397553 39 H 13.641121 12.118571 10.245634 9.450731 10.382711 40 H 12.469274 11.511270 9.158736 8.425354 8.946043 41 H 10.031280 9.057169 6.730595 5.944535 6.506379 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288918 23 C 6.442499 7.632140 8.228904 7.774989 6.664257 24 C 6.548167 7.632996 7.998591 7.380339 6.304191 25 C 7.851428 8.846642 9.090266 8.413626 7.413070 26 C 8.978879 10.009569 10.345651 9.736256 8.728368 27 C 10.202275 11.169853 11.413879 10.762487 9.809613 28 C 10.435855 11.302315 11.375269 10.634160 9.760380 29 C 9.489352 10.292288 10.251305 9.441750 8.608129 30 C 8.164086 9.024935 9.053532 8.260661 7.359587 31 C 11.794873 12.613097 12.623886 11.864687 11.042350 32 H 5.006686 5.250510 5.514677 5.408580 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298224 8.491866 9.167376 8.784964 7.691973 38 H 9.027767 10.126686 10.601135 10.077176 9.028349 39 H 11.087284 12.078745 12.382778 11.772491 10.809145 40 H 9.901404 10.606577 10.424689 9.554244 8.809714 41 H 7.492104 8.285451 8.201093 7.337141 6.473070 42 H 4.058116 5.020211 5.112479 4.179393 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032360 11.374395 33 H 4.663704 5.293824 6.643465 7.240341 8.685824 34 H 3.877741 4.602081 6.253339 6.588730 7.958014 35 H 6.017130 7.071350 9.156693 8.892022 9.919586 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218782 4.854335 2.718672 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062398 2.666906 2.147770 42 H 2.704138 3.906508 6.124155 5.929362 7.120865 43 H 2.774187 3.498322 5.239629 5.405987 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514295 13.762589 13.980086 12.975154 11.647391 33 H 9.541203 10.892265 11.450227 10.754921 9.385355 34 H 8.971581 10.251261 10.625564 9.791815 8.445664 35 H 11.171041 12.191478 12.097580 10.956740 9.815636 36 H 6.257588 7.326760 7.313278 6.217133 4.919645 37 H 2.892042 4.225764 5.273533 5.307087 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324134 9.472576 9.582962 8.562422 7.277370 43 H 7.728044 8.977297 9.336687 8.525135 7.200937 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209477 3.830238 0.000000 35 H 13.301383 6.175069 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606117 10.719551 7.255991 7.000372 10.079065 38 H 4.579980 12.516288 9.271140 8.890932 11.457050 39 H 2.671917 14.649282 11.611393 11.068584 13.161912 40 H 2.675443 13.315243 11.382916 10.304644 11.070443 41 H 4.598915 10.896497 8.953186 7.887365 8.949824 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710534 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615563 2.222871 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537870 6.331840 4.959730 4.303583 0.000000 41 H 4.106030 4.796378 4.300207 4.959094 2.481745 42 H 2.686456 7.100296 8.496028 10.405559 8.899077 43 H 3.321997 6.072240 7.688383 9.799408 9.056385 41 42 43 41 H 0.000000 42 H 6.536881 0.000000 43 H 6.686812 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436663268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3338 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3338 226. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000390 -0.000000014 -0.000000041 2 9 -0.000000804 -0.000000211 0.000000383 3 9 -0.000000598 0.000000146 -0.000000062 4 8 -0.000000087 0.000000103 -0.000000104 5 1 -0.000000073 -0.000000024 0.000000033 6 7 -0.000000626 0.000000433 -0.000000493 7 7 -0.000000728 0.000000374 -0.000000407 8 7 -0.000000478 0.000000365 -0.000000399 9 7 0.000000267 -0.000000042 0.000000034 10 7 0.000001185 -0.000000399 0.000000364 11 6 -0.000000811 0.000000437 -0.000000455 12 6 -0.000000415 0.000000388 -0.000000428 13 6 -0.000000320 0.000000290 -0.000000345 14 6 -0.000000234 0.000000128 -0.000000133 15 6 -0.000000502 -0.000000012 0.000000014 16 6 -0.000000530 -0.000000042 0.000000150 17 6 -0.000000741 -0.000000095 0.000000283 18 6 -0.000000920 -0.000000146 0.000000309 19 6 -0.000000915 -0.000000084 0.000000126 20 6 -0.000000682 0.000000008 0.000000036 21 6 -0.000000089 0.000000053 -0.000000072 22 6 0.000000158 -0.000000008 -0.000000003 23 6 0.000000616 -0.000000101 0.000000036 24 6 0.000000517 -0.000000105 0.000000072 25 6 0.000000664 -0.000000167 0.000000137 26 6 0.000000933 -0.000000210 0.000000161 27 6 0.000001069 -0.000000252 0.000000209 28 6 0.000000931 -0.000000285 0.000000267 29 6 0.000000660 -0.000000254 0.000000251 30 6 0.000000531 -0.000000179 0.000000174 31 6 0.000001076 -0.000000352 0.000000303 32 1 -0.000001012 0.000000469 -0.000000480 33 1 -0.000000223 0.000000356 -0.000000434 34 1 -0.000000417 -0.000000054 0.000000129 35 1 -0.000001067 -0.000000227 0.000000424 36 1 -0.000000204 0.000000058 -0.000000041 37 1 0.000000813 -0.000000119 0.000000050 38 1 0.000001041 -0.000000186 0.000000108 39 1 0.000001277 -0.000000291 0.000000215 40 1 0.000000563 -0.000000267 0.000000272 41 1 0.000000327 -0.000000161 0.000000162 42 1 -0.000000412 0.000000326 -0.000000366 43 1 -0.000000132 0.000000355 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000448 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 0.000000009 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= -2.27D-12 DEPred=-5.30D-12 R= 4.29D-01 Trust test= 4.29D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00344 0.00415 0.00495 0.00892 Eigenvalues --- 0.01244 0.01505 0.01531 0.01712 0.01786 Eigenvalues --- 0.01816 0.01869 0.01949 0.02018 0.02062 Eigenvalues --- 0.02063 0.02080 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02176 0.02201 0.02207 0.02251 Eigenvalues --- 0.02288 0.02314 0.02393 0.02482 0.02504 Eigenvalues --- 0.02566 0.03421 0.04558 0.04689 0.04954 Eigenvalues --- 0.05518 0.06184 0.06416 0.07258 0.07427 Eigenvalues --- 0.07881 0.08221 0.09457 0.12568 0.12906 Eigenvalues --- 0.15550 0.15583 0.15797 0.15950 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16022 0.16114 Eigenvalues --- 0.16204 0.16655 0.19042 0.20528 0.22043 Eigenvalues --- 0.22551 0.22923 0.23242 0.23453 0.23697 Eigenvalues --- 0.23898 0.24319 0.24446 0.24757 0.24907 Eigenvalues --- 0.25079 0.25155 0.25418 0.25830 0.25976 Eigenvalues --- 0.27115 0.28321 0.31994 0.33321 0.34074 Eigenvalues --- 0.34437 0.34609 0.34953 0.35207 0.35315 Eigenvalues --- 0.35358 0.35381 0.35455 0.35548 0.35679 Eigenvalues --- 0.35835 0.35907 0.36353 0.36577 0.39628 Eigenvalues --- 0.40187 0.40618 0.40986 0.41751 0.42379 Eigenvalues --- 0.43282 0.43688 0.44554 0.45330 0.45546 Eigenvalues --- 0.46201 0.46492 0.46648 0.46970 0.48909 Eigenvalues --- 0.49303 0.51034 0.51563 0.52082 0.52149 Eigenvalues --- 0.53408 0.53945 0.54487 0.55591 0.56596 Eigenvalues --- 0.59881 0.65717 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.81638381D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.42026022D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 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2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13072 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89545 -0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06462 0.00000 0.00000 0.00002 0.00002 -3.06459 D80 0.07642 0.00000 0.00000 0.00002 0.00002 0.07644 D81 0.08933 0.00000 0.00000 0.00002 0.00002 0.08935 D82 -3.05282 0.00000 0.00000 0.00002 0.00002 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.188097D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185007 5.343645 7.723416 2 9 0 -0.334112 7.422728 1.451693 3 9 0 2.955972 10.171521 4.811727 4 8 0 2.720110 5.928160 5.038281 5 1 0 1.770428 5.750533 5.006991 6 7 0 5.167097 6.083867 1.617368 7 7 0 4.921049 8.146124 2.518989 8 7 0 4.750316 7.190786 3.460538 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100247 9.168817 15.948857 11 6 0 5.168077 7.431315 1.436423 12 6 0 4.896390 5.971327 2.903404 13 6 0 4.418107 7.541562 4.817751 14 6 0 2.919270 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121851 16 6 0 1.203528 7.406203 3.225187 17 6 0 0.442698 8.112295 2.303926 18 6 0 0.410105 9.510533 2.297115 19 6 0 1.250256 10.170826 3.163113 20 6 0 2.055337 9.499674 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204844 7.114839 7.599078 23 6 0 1.744929 5.491776 9.352805 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085487 6.428455 12.149900 27 6 0 0.734313 6.901978 13.404194 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736384 9.169568 12.537549 30 6 0 1.087083 8.685717 11.287541 31 6 0 0.194526 8.770002 14.897422 32 1 0 5.362272 7.900677 0.481604 33 1 0 4.796882 5.055706 3.467992 34 1 0 1.194177 6.323795 3.179579 35 1 0 -0.316559 10.017973 1.664573 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578732 4.609837 9.955988 38 1 0 1.225392 5.360699 12.018153 39 1 0 0.598370 6.214085 14.231583 40 1 0 0.599294 10.233981 12.694942 41 1 0 1.227856 9.367151 10.456064 42 1 0 4.677161 8.589124 4.958068 43 1 0 5.001276 6.923776 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071284 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411021 3.635988 4.013767 4.674979 8 N 5.307058 5.471806 3.732314 2.864478 3.653161 9 N 2.602385 7.635496 4.766103 4.205658 4.230723 10 N 9.354796 14.603811 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207496 12 C 5.565797 5.618913 5.004853 3.048895 3.774318 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497487 17 C 6.330240 1.343591 4.104391 4.175375 3.827186 18 C 7.068096 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604334 2.372213 4.865896 4.817620 20 C 5.556579 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658186 4.204382 2.869040 2.961243 23 C 1.694261 8.395150 6.632346 4.444831 4.353584 24 C 2.561577 8.533306 6.093214 4.903706 4.851044 25 C 3.994579 9.756610 7.090989 6.362629 6.286634 26 C 4.688232 10.837688 8.447369 7.314193 7.207626 27 C 6.066643 12.011452 9.458127 8.653335 8.538874 28 C 6.771052 12.215355 9.308771 9.142209 9.043040 29 C 6.317600 11.273580 8.100543 8.407194 8.334767 30 C 5.007781 10.017926 6.901921 7.023115 6.966173 31 C 8.195627 13.523396 10.550407 10.566802 10.460463 32 H 8.311273 5.798129 5.449494 5.624513 6.164706 33 H 5.001343 5.999614 5.600548 2.745900 3.465650 34 H 4.752777 2.555174 4.535727 2.437164 2.000032 35 H 8.050886 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159386 7.700164 5.217716 5.082372 38 H 4.400673 10.878148 8.835807 7.160643 7.043112 39 H 6.755096 12.870739 10.485861 9.439298 9.310300 40 H 7.151639 11.626910 8.228177 9.036726 8.976494 41 H 4.957026 9.343406 5.957511 6.588312 6.562523 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917383 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041538 0.000000 10 N 15.577337 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061812 16 C 4.477001 3.855666 3.561109 5.577348 12.911174 17 C 5.187083 4.483640 4.554394 6.619289 13.696539 18 C 5.901954 4.717993 5.056897 6.860356 13.665551 19 C 5.868067 4.241349 4.606466 6.137783 12.895857 20 C 5.216100 3.514285 3.595376 5.044399 12.109380 21 C 5.781466 4.612809 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300997 10.507919 9.461350 3.719363 4.831937 27 C 12.619356 11.728782 10.727907 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182082 10.905521 10.120245 4.214065 3.512403 30 C 10.813343 9.585298 8.770181 2.828965 4.834357 31 C 14.432659 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784938 13.146259 35 H 6.749067 5.627290 6.073854 7.770428 14.311137 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675357 3.343944 7.714774 38 H 11.146136 10.566484 9.434357 4.079135 5.631120 39 H 13.416730 12.633415 11.584819 5.824413 3.488199 40 H 12.680730 11.251076 10.571955 4.851568 3.494553 41 H 10.218616 8.838990 8.129064 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570555 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194195 5.649267 4.742800 5.854507 24 C 9.038707 7.618478 5.694209 4.797864 5.767736 25 C 10.400501 9.042897 7.011554 6.164719 7.039644 26 C 11.508774 10.011476 8.130546 7.303065 8.254312 27 C 12.773645 11.333825 9.365170 8.560964 9.447648 28 C 13.039953 11.775555 9.625853 8.842440 9.595829 29 C 12.078759 10.970467 8.706364 7.933865 8.578610 30 C 10.736506 9.600650 7.366342 6.560869 7.248888 31 C 14.412731 13.183194 10.997612 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911981 6.561900 5.689039 6.816006 38 H 11.480646 9.845189 8.172845 7.352302 8.397559 39 H 13.641114 12.118563 10.245625 9.450730 10.382717 40 H 12.469281 11.511276 9.158744 8.425356 8.946041 41 H 10.031288 9.057176 6.730606 5.944537 6.506375 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669102 6.088617 5.470656 4.288918 23 C 6.442502 7.632144 8.228907 7.774991 6.664259 24 C 6.548170 7.632999 7.998595 7.380341 6.304192 25 C 7.851431 8.846646 9.090270 8.413629 7.413072 26 C 8.978887 10.009581 10.345662 9.736263 8.728371 27 C 10.202283 11.169864 11.413889 10.762495 9.809617 28 C 10.435858 11.302319 11.375273 10.634163 9.760382 29 C 9.489349 10.292284 10.251302 9.441749 8.608129 30 C 8.164083 9.024931 9.053528 8.260659 7.359587 31 C 11.794876 12.613101 12.623890 11.864690 11.042352 32 H 5.006686 5.250509 5.514678 5.408581 5.112418 33 H 4.300696 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298227 8.491869 9.167379 8.784967 7.691974 38 H 9.027780 10.126703 10.601151 10.077186 9.028354 39 H 11.087295 12.078760 12.382792 11.772501 10.809150 40 H 9.901398 10.606568 10.424681 9.554239 8.809712 41 H 7.492095 8.285439 8.201081 7.337133 6.473067 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878572 10.032360 11.374394 33 H 4.663704 5.293823 6.643462 7.240338 8.685821 34 H 3.877742 4.602083 6.253342 6.588733 7.958017 35 H 6.017131 7.071352 9.156697 8.892026 9.919591 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470596 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929360 7.120864 43 H 2.774187 3.498320 5.239625 5.405984 6.718518 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514291 13.762585 13.980086 12.975158 11.647395 33 H 9.541196 10.892259 11.450225 10.754923 9.385357 34 H 8.971590 10.251269 10.625566 9.791812 8.445660 35 H 11.171054 12.191491 12.097586 10.956737 9.815632 36 H 6.257586 7.326758 7.313278 6.217135 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324125 9.472569 9.582961 8.562428 7.277377 43 H 7.728032 8.977287 9.336684 8.525141 7.200943 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012122 5.209476 3.830237 0.000000 35 H 13.301389 6.175069 7.350082 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000375 10.079069 38 H 4.579980 12.516279 9.271128 8.890946 11.457070 39 H 2.671917 14.649276 11.611384 11.068596 13.161930 40 H 2.675443 13.315250 11.382921 10.304638 11.070433 41 H 4.598915 10.896504 8.953192 7.887356 8.949811 42 H 10.904930 4.580619 3.836627 4.519503 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222874 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537873 6.331837 4.959730 4.303583 0.000000 41 H 4.106035 4.796376 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496013 10.405548 8.899088 43 H 3.321997 6.072238 7.688363 9.799393 9.056396 41 42 43 41 H 0.000000 42 H 6.536895 0.000000 43 H 6.686826 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436024297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1923 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2934 852. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000390 -0.000000006 -0.000000036 2 9 -0.000000813 -0.000000223 0.000000371 3 9 -0.000000626 0.000000124 -0.000000079 4 8 -0.000000093 0.000000094 -0.000000110 5 1 -0.000000070 -0.000000022 0.000000034 6 7 -0.000000625 0.000000434 -0.000000479 7 7 -0.000000737 0.000000395 -0.000000399 8 7 -0.000000474 0.000000364 -0.000000412 9 7 0.000000264 -0.000000057 0.000000033 10 7 0.000001184 -0.000000398 0.000000366 11 6 -0.000000810 0.000000421 -0.000000454 12 6 -0.000000419 0.000000377 -0.000000434 13 6 -0.000000315 0.000000300 -0.000000347 14 6 -0.000000220 0.000000107 -0.000000120 15 6 -0.000000475 0.000000023 0.000000044 16 6 -0.000000535 -0.000000079 0.000000148 17 6 -0.000000768 -0.000000151 0.000000259 18 6 -0.000000931 -0.000000123 0.000000290 19 6 -0.000000866 -0.000000043 0.000000188 20 6 -0.000000654 0.000000037 0.000000036 21 6 -0.000000102 0.000000073 -0.000000057 22 6 0.000000153 -0.000000019 0.000000004 23 6 0.000000622 -0.000000080 0.000000032 24 6 0.000000525 -0.000000112 0.000000067 25 6 0.000000661 -0.000000165 0.000000129 26 6 0.000000928 -0.000000208 0.000000146 27 6 0.000001056 -0.000000270 0.000000202 28 6 0.000000932 -0.000000281 0.000000259 29 6 0.000000680 -0.000000249 0.000000239 30 6 0.000000541 -0.000000185 0.000000179 31 6 0.000001073 -0.000000347 0.000000317 32 1 -0.000001013 0.000000472 -0.000000479 33 1 -0.000000221 0.000000361 -0.000000439 34 1 -0.000000417 -0.000000064 0.000000128 35 1 -0.000001087 -0.000000217 0.000000409 36 1 -0.000000204 0.000000050 -0.000000042 37 1 0.000000815 -0.000000107 0.000000042 38 1 0.000001031 -0.000000183 0.000000109 39 1 0.000001268 -0.000000292 0.000000216 40 1 0.000000570 -0.000000267 0.000000276 41 1 0.000000334 -0.000000163 0.000000172 42 1 -0.000000417 0.000000321 -0.000000367 43 1 -0.000000134 0.000000356 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 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 0.000000010 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 Trust test= 0.00D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00343 0.00415 0.00492 0.00895 Eigenvalues --- 0.01246 0.01504 0.01531 0.01712 0.01786 Eigenvalues --- 0.01816 0.01865 0.01958 0.02019 0.02062 Eigenvalues --- 0.02063 0.02075 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02239 Eigenvalues --- 0.02288 0.02315 0.02393 0.02482 0.02504 Eigenvalues --- 0.02567 0.03418 0.04562 0.04689 0.04955 Eigenvalues --- 0.05519 0.06186 0.06420 0.07258 0.07430 Eigenvalues --- 0.07880 0.08224 0.09462 0.12577 0.12894 Eigenvalues --- 0.15555 0.15569 0.15806 0.15949 0.15976 Eigenvalues --- 0.15991 0.16003 0.16007 0.16023 0.16115 Eigenvalues --- 0.16203 0.16629 0.19044 0.20555 0.22044 Eigenvalues --- 0.22551 0.22926 0.23247 0.23443 0.23696 Eigenvalues --- 0.23896 0.24322 0.24445 0.24762 0.24907 Eigenvalues --- 0.25079 0.25153 0.25423 0.25829 0.25968 Eigenvalues --- 0.27130 0.28330 0.31985 0.33325 0.34090 Eigenvalues --- 0.34443 0.34611 0.34953 0.35208 0.35315 Eigenvalues --- 0.35358 0.35380 0.35455 0.35548 0.35679 Eigenvalues --- 0.35838 0.35908 0.36371 0.36582 0.39637 Eigenvalues --- 0.40193 0.40606 0.40989 0.41747 0.42379 Eigenvalues --- 0.43259 0.43690 0.44563 0.45335 0.45547 Eigenvalues --- 0.46198 0.46494 0.46653 0.46963 0.48908 Eigenvalues --- 0.49334 0.51008 0.51560 0.52078 0.52148 Eigenvalues --- 0.53389 0.53952 0.54483 0.55606 0.56597 Eigenvalues --- 0.59889 0.65755 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.99413385D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34033796D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06459 -0.00000 0.00000 -0.00005 -0.00005 -3.06465 D80 0.07644 -0.00000 0.00000 -0.00005 -0.00005 0.07638 D81 0.08935 -0.00000 0.00000 -0.00006 -0.00006 0.08930 D82 -3.05280 -0.00000 0.00000 -0.00006 -0.00006 -3.05286 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.010739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185023 5.343645 7.723419 2 9 0 -0.334116 7.422699 1.451701 3 9 0 2.955955 10.171522 4.811724 4 8 0 2.720126 5.928159 5.038284 5 1 0 1.770444 5.750525 5.006995 6 7 0 5.167103 6.083884 1.617364 7 7 0 4.921043 8.146139 2.518986 8 7 0 4.750318 7.190800 3.460535 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100249 9.168822 15.948854 11 6 0 5.168073 7.431331 1.436419 12 6 0 4.896399 5.971341 2.903401 13 6 0 4.418110 7.541574 4.817748 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016690 8.106826 4.121853 16 6 0 1.203528 7.406188 3.225192 17 6 0 0.442691 8.112273 2.303931 18 6 0 0.410087 9.510511 2.297118 19 6 0 1.250234 10.170812 3.163114 20 6 0 2.055323 9.499667 4.037473 21 6 0 2.567858 7.838285 6.474457 22 6 0 2.204851 7.114838 7.599080 23 6 0 1.744940 5.491775 9.352807 24 6 0 1.633886 6.832181 9.733938 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085425 6.428451 12.149886 27 6 0 0.734251 6.901975 13.404179 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736444 9.169575 12.537561 30 6 0 1.087143 8.685723 11.287554 31 6 0 0.194524 8.770006 14.897420 32 1 0 5.362262 7.900694 0.481599 33 1 0 4.796899 5.055720 3.467989 34 1 0 1.194186 6.323780 3.179585 35 1 0 -0.316583 10.017945 1.664578 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578751 4.609836 9.955991 38 1 0 1.225278 5.360689 12.018128 39 1 0 0.598259 6.214078 14.231557 40 1 0 0.599402 10.233993 12.694964 41 1 0 1.227963 9.367159 10.456088 42 1 0 4.677156 8.589138 4.958064 43 1 0 5.001285 6.923793 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664210 5.639317 4.208876 4.810199 7 N 6.513517 5.411022 3.635986 4.013768 4.674979 8 N 5.307062 5.471806 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592302 11.725909 11.615013 11 C 7.265218 5.502217 4.877991 4.607104 5.207495 12 C 5.565801 5.618911 5.004851 3.048895 3.774316 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175374 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830268 19 C 6.706098 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204381 2.869040 2.961244 23 C 1.694261 8.395142 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286634 26 C 4.688233 10.837656 8.447372 7.314193 7.207616 27 C 6.066644 12.011423 9.458128 8.653335 8.538866 28 C 6.771053 12.215348 9.308768 9.142209 9.043040 29 C 6.317601 11.273596 8.100536 8.407194 8.334776 30 C 5.007782 10.017944 6.901915 7.023116 6.966183 31 C 8.195628 13.523389 10.550404 10.566802 10.460464 32 H 8.311276 5.798130 5.449491 5.624514 6.164705 33 H 5.001348 5.999610 5.600547 2.745899 3.465649 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217715 5.082370 38 H 4.400674 10.878096 8.835815 7.160644 7.043094 39 H 6.755097 12.870695 10.485864 9.439297 9.310287 40 H 7.151640 11.626943 8.228167 9.036726 8.976508 41 H 4.957027 9.343447 5.957500 6.588313 6.562541 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917390 6.719472 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317528 2.957900 4.649028 12.061809 16 C 4.476999 3.855667 3.561109 5.577345 12.911170 17 C 5.187081 4.483641 4.554394 6.619286 13.696533 18 C 5.901952 4.717993 5.056897 6.860352 13.665544 19 C 5.868064 4.241348 4.606465 6.137780 12.895850 20 C 5.216097 3.514284 3.595375 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989642 6.829191 2.306809 7.773882 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390761 26 C 11.301010 10.507933 9.461366 3.719365 4.831937 27 C 12.619368 11.728794 10.727920 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061411 2.592648 29 C 12.182074 10.905510 10.120234 4.214063 3.512404 30 C 10.813334 9.585287 8.770169 2.828962 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275763 4.200814 3.671067 5.784935 13.146256 35 H 6.749064 5.627290 6.073854 7.770423 14.311128 36 H 6.292050 4.771855 4.192077 2.556544 9.723479 37 H 9.196835 8.887373 7.675361 3.343945 7.714778 38 H 11.146160 10.566509 9.434385 4.079139 5.631119 39 H 13.416749 12.633434 11.584839 5.824415 3.488199 40 H 12.680715 11.251056 10.571936 4.851565 3.494553 41 H 10.218599 8.838966 8.129040 2.462087 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998212 43 H 3.981588 3.228274 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786508 2.563318 1.569671 0.000000 16 C 4.349477 3.974875 3.590000 2.570494 1.398616 17 C 4.852370 4.977798 4.738031 3.845556 2.404651 18 C 5.263290 5.746329 5.127820 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847903 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649271 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164719 7.039641 26 C 11.508786 10.011491 8.130564 7.303068 8.254302 27 C 12.773656 11.333839 9.365185 8.560966 9.447639 28 C 13.039954 11.775558 9.625854 8.842439 9.595825 29 C 12.078749 10.970459 8.706352 7.933862 8.578613 30 C 10.736496 9.600641 7.366328 6.560866 7.248892 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853910 3.382667 4.179276 34 H 4.478512 3.729192 3.815794 2.793323 2.177989 35 H 6.068284 6.714526 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480670 9.845217 8.172876 7.352308 8.397545 39 H 13.641132 12.118583 10.245648 9.450733 10.382705 40 H 12.469263 11.511260 9.158722 8.425351 8.946048 41 H 10.031268 9.057157 6.730578 5.944531 6.506386 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442497 7.632137 8.228900 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978868 10.009555 10.345637 9.736246 8.728363 27 C 10.202266 11.169840 11.413866 10.762478 9.809609 28 C 10.435854 11.302313 11.375266 10.634157 9.760378 29 C 9.489358 10.292296 10.251313 9.441754 8.608130 30 C 8.164094 9.024945 9.053541 8.260666 7.359589 31 C 11.794872 12.613095 12.623883 11.864684 11.042347 32 H 5.006686 5.250509 5.514677 5.408579 5.112416 33 H 4.300693 5.445795 6.360835 6.231849 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298221 8.491862 9.167373 8.784962 7.691972 38 H 9.027750 10.126662 10.601113 10.077161 9.028343 39 H 11.087270 12.078725 12.382758 11.772478 10.809139 40 H 9.901416 10.606594 10.424705 9.554253 8.809717 41 H 7.492120 8.285473 8.201113 7.337153 6.473076 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878574 10.032362 11.374396 33 H 4.663704 5.293825 6.643468 7.240343 8.685826 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017130 7.071349 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218786 4.854338 2.718671 2.747686 2.166441 39 H 8.166393 6.883478 5.063477 4.656518 3.406753 40 H 6.950464 6.186650 5.913620 4.627111 3.406978 41 H 4.470589 3.766929 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929364 7.120867 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514302 13.762594 13.980086 12.975148 11.647385 33 H 9.541213 10.892274 11.450229 10.754916 9.385350 34 H 8.971570 10.251252 10.625563 9.791822 8.445672 35 H 11.171024 12.191462 12.097577 10.956750 9.815647 36 H 6.257590 7.326761 7.313277 6.217129 4.919640 37 H 2.892042 4.225764 5.273535 5.307090 4.315969 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324145 9.472585 9.582962 8.562411 7.277359 43 H 7.728060 8.977311 9.336689 8.525126 7.200926 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012119 5.209477 3.830234 0.000000 35 H 13.301380 6.175069 7.350079 4.269019 0.000000 36 H 8.629440 6.802324 5.445444 4.513847 5.832921 37 H 6.606120 10.719553 7.255994 7.000369 10.079061 38 H 4.579980 12.516301 9.271157 8.890914 11.457023 39 H 2.671917 14.649292 11.611406 11.068570 13.161888 40 H 2.675443 13.315233 11.382906 10.304658 11.070462 41 H 4.598915 10.896485 8.953175 7.887382 8.949849 42 H 10.904930 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615568 2.222866 0.000000 39 H 8.329433 4.670698 2.453710 0.000000 40 H 6.537864 6.331843 4.959730 4.303583 0.000000 41 H 4.106022 4.796382 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496049 10.405574 8.899059 43 H 3.321997 6.072244 7.688411 9.799428 9.056367 41 42 43 41 H 0.000000 42 H 6.536858 0.000000 43 H 6.686788 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437355929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000048 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 904 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2885 1742. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000400 -0.000000028 -0.000000061 2 9 -0.000000791 -0.000000199 0.000000395 3 9 -0.000000581 0.000000142 -0.000000068 4 8 -0.000000127 0.000000056 -0.000000102 5 1 -0.000000026 -0.000000011 0.000000039 6 7 -0.000000623 0.000000408 -0.000000472 7 7 -0.000000744 0.000000354 -0.000000426 8 7 -0.000000480 0.000000355 -0.000000368 9 7 0.000000282 -0.000000074 0.000000002 10 7 0.000001180 -0.000000395 0.000000377 11 6 -0.000000800 0.000000485 -0.000000469 12 6 -0.000000417 0.000000383 -0.000000448 13 6 -0.000000305 0.000000279 -0.000000338 14 6 -0.000000212 0.000000171 -0.000000107 15 6 -0.000000491 0.000000026 0.000000038 16 6 -0.000000561 -0.000000034 0.000000114 17 6 -0.000000765 -0.000000144 0.000000258 18 6 -0.000000910 -0.000000147 0.000000301 19 6 -0.000000857 -0.000000075 0.000000172 20 6 -0.000000750 0.000000010 0.000000016 21 6 -0.000000101 0.000000006 -0.000000068 22 6 0.000000158 0.000000064 -0.000000011 23 6 0.000000614 -0.000000099 0.000000052 24 6 0.000000496 -0.000000082 0.000000067 25 6 0.000000671 -0.000000165 0.000000152 26 6 0.000000930 -0.000000216 0.000000160 27 6 0.000001074 -0.000000225 0.000000237 28 6 0.000000930 -0.000000285 0.000000267 29 6 0.000000645 -0.000000261 0.000000255 30 6 0.000000530 -0.000000173 0.000000186 31 6 0.000001088 -0.000000368 0.000000261 32 1 -0.000001011 0.000000468 -0.000000483 33 1 -0.000000226 0.000000368 -0.000000431 34 1 -0.000000415 -0.000000046 0.000000135 35 1 -0.000001081 -0.000000227 0.000000420 36 1 -0.000000194 0.000000051 -0.000000055 37 1 0.000000812 -0.000000133 0.000000059 38 1 0.000001047 -0.000000187 0.000000110 39 1 0.000001280 -0.000000287 0.000000209 40 1 0.000000562 -0.000000281 0.000000269 41 1 0.000000319 -0.000000166 0.000000161 42 1 -0.000000407 0.000000320 -0.000000366 43 1 -0.000000144 0.000000363 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000448 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 0.000000016 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= -5.05D-11 DEPred=-5.01D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00345 0.00415 0.00494 0.00890 Eigenvalues --- 0.01244 0.01505 0.01531 0.01712 0.01786 Eigenvalues --- 0.01816 0.01870 0.01949 0.02018 0.02062 Eigenvalues --- 0.02063 0.02081 0.02127 0.02133 0.02167 Eigenvalues --- 0.02170 0.02177 0.02201 0.02207 0.02254 Eigenvalues --- 0.02288 0.02315 0.02393 0.02482 0.02504 Eigenvalues --- 0.02566 0.03424 0.04564 0.04691 0.04956 Eigenvalues --- 0.05518 0.06182 0.06415 0.07256 0.07424 Eigenvalues --- 0.07879 0.08222 0.09457 0.12565 0.12898 Eigenvalues --- 0.15549 0.15577 0.15797 0.15948 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16022 0.16113 Eigenvalues --- 0.16205 0.16652 0.19046 0.20525 0.22043 Eigenvalues --- 0.22553 0.22921 0.23240 0.23438 0.23693 Eigenvalues --- 0.23897 0.24323 0.24449 0.24761 0.24907 Eigenvalues --- 0.25079 0.25154 0.25428 0.25830 0.25980 Eigenvalues --- 0.27115 0.28327 0.31979 0.33326 0.34078 Eigenvalues --- 0.34438 0.34613 0.34954 0.35207 0.35314 Eigenvalues --- 0.35358 0.35381 0.35455 0.35549 0.35683 Eigenvalues --- 0.35835 0.35908 0.36354 0.36587 0.39619 Eigenvalues --- 0.40197 0.40609 0.40992 0.41751 0.42380 Eigenvalues --- 0.43269 0.43683 0.44549 0.45331 0.45549 Eigenvalues --- 0.46198 0.46491 0.46649 0.46972 0.48914 Eigenvalues --- 0.49314 0.51008 0.51550 0.52084 0.52152 Eigenvalues --- 0.53382 0.53949 0.54483 0.55606 0.56595 Eigenvalues --- 0.59881 0.65718 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.94370412D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.39043348D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 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2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 -0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06465 0.00000 0.00000 0.00006 0.00006 -3.06459 D80 0.07638 0.00000 0.00000 0.00006 0.00006 0.07644 D81 0.08930 0.00000 0.00000 0.00006 0.00006 0.08936 D82 -3.05286 0.00000 0.00000 0.00006 0.00006 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.155711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185006 5.343645 7.723416 2 9 0 -0.334112 7.422731 1.451693 3 9 0 2.955974 10.171521 4.811727 4 8 0 2.720109 5.928160 5.038281 5 1 0 1.770426 5.750533 5.006991 6 7 0 5.167097 6.083866 1.617368 7 7 0 4.921050 8.146122 2.518990 8 7 0 4.750316 7.190784 3.460538 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100247 9.168816 15.948857 11 6 0 5.168077 7.431314 1.436423 12 6 0 4.896389 5.971325 2.903404 13 6 0 4.418107 7.541560 4.817751 14 6 0 2.919270 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121852 16 6 0 1.203528 7.406204 3.225187 17 6 0 0.442698 8.112297 2.303925 18 6 0 0.410107 9.510535 2.297115 19 6 0 1.250258 10.170827 3.163114 20 6 0 2.055338 9.499674 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204844 7.114839 7.599078 23 6 0 1.744928 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085492 6.428456 12.149901 27 6 0 0.734319 6.901979 13.404195 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736378 9.169567 12.537547 30 6 0 1.087078 8.685717 11.287539 31 6 0 0.194525 8.770002 14.897422 32 1 0 5.362272 7.900676 0.481604 33 1 0 4.796881 5.055704 3.467992 34 1 0 1.194177 6.323797 3.179579 35 1 0 -0.316557 10.017976 1.664573 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578730 4.609837 9.955988 38 1 0 1.225403 5.360700 12.018156 39 1 0 0.598380 6.214086 14.231586 40 1 0 0.599284 10.233980 12.694939 41 1 0 1.227846 9.367150 10.456062 42 1 0 4.677162 8.589122 4.958068 43 1 0 5.001275 6.923774 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071284 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635988 4.013767 4.674979 8 N 5.307058 5.471806 3.732314 2.864478 3.653161 9 N 2.602385 7.635496 4.766102 4.205658 4.230723 10 N 9.354796 14.603811 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207496 12 C 5.565797 5.618913 5.004853 3.048895 3.774318 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497487 17 C 6.330241 1.343591 4.104391 4.175375 3.827186 18 C 7.068096 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604334 2.372213 4.865896 4.817619 20 C 5.556579 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658186 4.204382 2.869040 2.961244 23 C 1.694261 8.395151 6.632347 4.444831 4.353585 24 C 2.561577 8.533307 6.093214 4.903706 4.851044 25 C 3.994579 9.756611 7.090989 6.362629 6.286634 26 C 4.688232 10.837690 8.447368 7.314193 7.207627 27 C 6.066643 12.011455 9.458127 8.653335 8.538875 28 C 6.771052 12.215355 9.308771 9.142209 9.043040 29 C 6.317600 11.273578 8.100544 8.407194 8.334766 30 C 5.007781 10.017924 6.901922 7.023115 6.966172 31 C 8.195627 13.523396 10.550407 10.566802 10.460463 32 H 8.311274 5.798129 5.449494 5.624513 6.164706 33 H 5.001343 5.999614 5.600548 2.745900 3.465650 34 H 4.752777 2.555174 4.535727 2.437165 2.000032 35 H 8.050886 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159387 7.700165 5.217716 5.082372 38 H 4.400673 10.878153 8.835807 7.160643 7.043114 39 H 6.755096 12.870743 10.485860 9.439298 9.310302 40 H 7.151639 11.626906 8.228178 9.036725 8.976493 41 H 4.957025 9.343401 5.957512 6.588312 6.562521 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917383 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947768 6.041538 0.000000 10 N 15.577337 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061812 16 C 4.477001 3.855666 3.561109 5.577348 12.911174 17 C 5.187083 4.483640 4.554394 6.619290 13.696539 18 C 5.901955 4.717993 5.056897 6.860356 13.665551 19 C 5.868067 4.241349 4.606466 6.137783 12.895857 20 C 5.216100 3.514285 3.595376 5.044399 12.109380 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300996 10.507918 9.461349 3.719363 4.831937 27 C 12.619355 11.728781 10.727906 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182083 10.905522 10.120246 4.214065 3.512403 30 C 10.813344 9.585299 8.770182 2.828965 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784938 13.146259 35 H 6.749067 5.627290 6.073854 7.770429 14.311137 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675358 3.343945 7.714774 38 H 11.146134 10.566482 9.434355 4.079135 5.631120 39 H 13.416729 12.633414 11.584817 5.824413 3.488199 40 H 12.680731 11.251078 10.571957 4.851569 3.494553 41 H 10.218618 8.838992 8.129066 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570554 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194195 5.649266 4.742800 5.854507 24 C 9.038707 7.618478 5.694208 4.797864 5.767737 25 C 10.400500 9.042897 7.011554 6.164719 7.039644 26 C 11.508773 10.011475 8.130544 7.303065 8.254312 27 C 12.773644 11.333824 9.365169 8.560963 9.447649 28 C 13.039953 11.775555 9.625853 8.842440 9.595829 29 C 12.078760 10.970468 8.706365 7.933865 8.578610 30 C 10.736507 9.600651 7.366343 6.560869 7.248888 31 C 14.412731 13.183194 10.997613 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561900 5.689040 6.816006 38 H 11.480644 9.845187 8.172842 7.352302 8.397560 39 H 13.641113 12.118561 10.245623 9.450730 10.382718 40 H 12.469282 11.511277 9.158746 8.425356 8.946040 41 H 10.031289 9.057178 6.730608 5.944537 6.506373 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669102 6.088617 5.470657 4.288918 23 C 6.442503 7.632144 8.228908 7.774991 6.664259 24 C 6.548170 7.633000 7.998595 7.380341 6.304192 25 C 7.851432 8.846646 9.090270 8.413629 7.413072 26 C 8.978889 10.009583 10.345664 9.736264 8.728372 27 C 10.202284 11.169866 11.413891 10.762496 9.809617 28 C 10.435858 11.302320 11.375274 10.634163 9.760382 29 C 9.489348 10.292283 10.251301 9.441748 8.608129 30 C 8.164082 9.024929 9.053527 8.260658 7.359586 31 C 11.794876 12.613101 12.623890 11.864690 11.042352 32 H 5.006686 5.250509 5.514678 5.408581 5.112418 33 H 4.300696 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298227 8.491870 9.167380 8.784967 7.691975 38 H 9.027783 10.126706 10.601154 10.077188 9.028355 39 H 11.087297 12.078763 12.382795 11.772502 10.809151 40 H 9.901395 10.606565 10.424678 9.554237 8.809711 41 H 7.492092 8.285435 8.201078 7.337131 6.473066 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968492 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878572 10.032360 11.374394 33 H 4.663704 5.293823 6.643462 7.240338 8.685821 34 H 3.877742 4.602083 6.253343 6.588733 7.958017 35 H 6.017131 7.071352 9.156697 8.892026 9.919591 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854334 2.718674 2.747685 2.166440 39 H 8.166389 6.883476 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124153 5.929360 7.120864 43 H 2.774186 3.498320 5.239625 5.405983 6.718518 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514290 13.762584 13.980086 12.975159 11.647395 33 H 9.541195 10.892258 11.450225 10.754924 9.385358 34 H 8.971591 10.251270 10.625566 9.791811 8.445659 35 H 11.171057 12.191493 12.097586 10.956735 9.815630 36 H 6.257586 7.326758 7.313278 6.217136 4.919647 37 H 2.892043 4.225764 5.273531 5.307084 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324124 9.472567 9.582961 8.562429 7.277378 43 H 7.728030 8.977285 9.336684 8.525142 7.200945 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012122 5.209476 3.830237 0.000000 35 H 13.301389 6.175069 7.350082 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000375 10.079069 38 H 4.579980 12.516277 9.271126 8.890949 11.457074 39 H 2.671917 14.649275 11.611383 11.068598 13.161933 40 H 2.675443 13.315252 11.382922 10.304636 11.070429 41 H 4.598915 10.896506 8.953194 7.887353 8.949806 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615559 2.222875 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537874 6.331837 4.959730 4.303583 0.000000 41 H 4.106036 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496010 10.405546 8.899091 43 H 3.321997 6.072238 7.688359 9.799390 9.056399 41 42 43 41 H 0.000000 42 H 6.536898 0.000000 43 H 6.686830 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435940429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2946 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000388 -0.000000010 -0.000000029 2 9 -0.000000820 -0.000000231 0.000000364 3 9 -0.000000617 0.000000135 -0.000000062 4 8 -0.000000111 0.000000096 -0.000000111 5 1 -0.000000057 -0.000000026 0.000000038 6 7 -0.000000634 0.000000440 -0.000000478 7 7 -0.000000738 0.000000409 -0.000000401 8 7 -0.000000477 0.000000375 -0.000000416 9 7 0.000000250 -0.000000045 0.000000047 10 7 0.000001183 -0.000000395 0.000000373 11 6 -0.000000806 0.000000400 -0.000000443 12 6 -0.000000407 0.000000368 -0.000000453 13 6 -0.000000326 0.000000305 -0.000000349 14 6 -0.000000213 0.000000116 -0.000000142 15 6 -0.000000490 0.000000010 0.000000036 16 6 -0.000000508 -0.000000071 0.000000178 17 6 -0.000000755 -0.000000139 0.000000263 18 6 -0.000000943 -0.000000111 0.000000296 19 6 -0.000000879 -0.000000036 0.000000171 20 6 -0.000000653 0.000000002 0.000000023 21 6 -0.000000100 0.000000090 -0.000000075 22 6 0.000000145 -0.000000039 0.000000006 23 6 0.000000619 -0.000000074 0.000000033 24 6 0.000000542 -0.000000137 0.000000080 25 6 0.000000652 -0.000000175 0.000000128 26 6 0.000000930 -0.000000210 0.000000135 27 6 0.000001049 -0.000000299 0.000000191 28 6 0.000000927 -0.000000278 0.000000272 29 6 0.000000692 -0.000000231 0.000000228 30 6 0.000000546 -0.000000188 0.000000174 31 6 0.000001074 -0.000000344 0.000000320 32 1 -0.000001016 0.000000470 -0.000000470 33 1 -0.000000219 0.000000362 -0.000000438 34 1 -0.000000418 -0.000000062 0.000000128 35 1 -0.000001080 -0.000000222 0.000000414 36 1 -0.000000202 0.000000054 -0.000000038 37 1 0.000000818 -0.000000091 0.000000031 38 1 0.000001023 -0.000000173 0.000000111 39 1 0.000001264 -0.000000293 0.000000216 40 1 0.000000574 -0.000000261 0.000000278 41 1 0.000000340 -0.000000160 0.000000175 42 1 -0.000000415 0.000000316 -0.000000367 43 1 -0.000000133 0.000000354 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 7.28D-11 DEPred=-6.16D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00347 0.00416 0.00489 0.00895 Eigenvalues --- 0.01247 0.01504 0.01531 0.01712 0.01786 Eigenvalues --- 0.01817 0.01864 0.01959 0.02019 0.02062 Eigenvalues --- 0.02063 0.02072 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02235 Eigenvalues --- 0.02289 0.02315 0.02393 0.02482 0.02505 Eigenvalues --- 0.02567 0.03420 0.04567 0.04691 0.04957 Eigenvalues --- 0.05518 0.06187 0.06420 0.07257 0.07430 Eigenvalues --- 0.07879 0.08224 0.09463 0.12576 0.12886 Eigenvalues --- 0.15552 0.15561 0.15806 0.15947 0.15975 Eigenvalues --- 0.15991 0.16003 0.16007 0.16024 0.16114 Eigenvalues --- 0.16203 0.16611 0.19047 0.20556 0.22044 Eigenvalues --- 0.22551 0.22927 0.23251 0.23425 0.23694 Eigenvalues --- 0.23894 0.24325 0.24450 0.24761 0.24907 Eigenvalues --- 0.25080 0.25152 0.25430 0.25828 0.25970 Eigenvalues --- 0.27130 0.28338 0.31972 0.33328 0.34092 Eigenvalues --- 0.34445 0.34616 0.34954 0.35209 0.35315 Eigenvalues --- 0.35358 0.35380 0.35456 0.35549 0.35680 Eigenvalues --- 0.35840 0.35908 0.36387 0.36590 0.39625 Eigenvalues --- 0.40198 0.40603 0.40995 0.41748 0.42380 Eigenvalues --- 0.43259 0.43686 0.44568 0.45337 0.45549 Eigenvalues --- 0.46195 0.46486 0.46655 0.46960 0.48911 Eigenvalues --- 0.49352 0.50980 0.51561 0.52072 0.52148 Eigenvalues --- 0.53359 0.53960 0.54489 0.55620 0.56600 Eigenvalues --- 0.59892 0.65774 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.50623784D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39018 0.60982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 -0.00000 0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 0.00000 2.72241 R13 2.53090 0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 0.00000 2.64300 R24 2.63792 -0.00000 -0.00000 0.00000 0.00000 2.63792 R25 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 -0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 -0.00000 0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 -0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 0.00000 -0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96378 0.00000 -0.00000 0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 0.00000 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0.00000 2.10622 A60 2.07013 -0.00000 -0.00000 0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 -0.00000 0.00000 0.00000 2.09180 A64 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 -0.00000 0.00000 0.00000 2.09152 A69 2.10088 0.00000 -0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 0.00000 2.10673 A71 2.07597 0.00000 -0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08539 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 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0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 -0.00000 -0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 -0.00000 0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 -0.00000 0.00000 1.13676 D31 -0.96894 0.00000 0.00000 -0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 -0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 -0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 -0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 -0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 -0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 -0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 -0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 -0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 -0.00000 0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 -0.00000 0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 -0.00000 0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 -0.00000 0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 -0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 -0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 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3.13774 D77 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D78 0.00648 -0.00000 -0.00000 -0.00000 -0.00000 0.00648 D79 -3.06459 -0.00000 -0.00004 -0.00000 -0.00004 -3.06463 D80 0.07644 -0.00000 -0.00004 -0.00000 -0.00004 0.07641 D81 0.08936 -0.00000 -0.00004 -0.00000 -0.00004 0.08932 D82 -3.05279 -0.00000 -0.00004 -0.00000 -0.00004 -3.05283 D83 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 -0.00000 0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 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=-9.553667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185017 5.343645 7.723418 2 9 0 -0.334116 7.422712 1.451700 3 9 0 2.955964 10.171521 4.811725 4 8 0 2.720120 5.928159 5.038283 5 1 0 1.770438 5.750528 5.006994 6 7 0 5.167100 6.083877 1.617365 7 7 0 4.921045 8.146132 2.518986 8 7 0 4.750318 7.190793 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168820 15.948855 11 6 0 5.168074 7.431324 1.436419 12 6 0 4.896396 5.971335 2.903401 13 6 0 4.418110 7.541568 4.817749 14 6 0 2.919274 7.320713 5.137350 15 6 0 2.016692 8.106829 4.121853 16 6 0 1.203528 7.406195 3.225191 17 6 0 0.442693 8.112283 2.303930 18 6 0 0.410094 9.510521 2.297119 19 6 0 1.250244 10.170818 3.163115 20 6 0 2.055330 9.499670 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204849 7.114838 7.599079 23 6 0 1.744936 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085451 6.428453 12.149892 27 6 0 0.734276 6.901977 13.404185 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736418 9.169572 12.537555 30 6 0 1.087118 8.685721 11.287548 31 6 0 0.194524 8.770005 14.897420 32 1 0 5.362265 7.900687 0.481600 33 1 0 4.796893 5.055714 3.467990 34 1 0 1.194182 6.323787 3.179584 35 1 0 -0.316574 10.017957 1.664578 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578743 4.609836 9.955990 38 1 0 1.225326 5.360693 12.018139 39 1 0 0.598305 6.214082 14.231568 40 1 0 0.599355 10.233988 12.694954 41 1 0 1.227917 9.367156 10.456077 42 1 0 4.677159 8.589131 4.958065 43 1 0 5.001282 6.923785 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208876 4.810200 7 N 6.513516 5.411021 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592304 11.725909 11.615012 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565800 5.618914 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497486 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395144 6.632347 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994580 9.756604 7.090989 6.362629 6.286633 26 C 4.688233 10.837667 8.447371 7.314193 7.207620 27 C 6.066643 12.011433 9.458128 8.653335 8.538869 28 C 6.771053 12.215348 9.308769 9.142209 9.043040 29 C 6.317601 11.273586 8.100539 8.407194 8.334771 30 C 5.007782 10.017934 6.901918 7.023115 6.966178 31 C 8.195628 13.523389 10.550405 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624514 6.164705 33 H 5.001347 5.999614 5.600548 2.745900 3.465650 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159380 7.700165 5.217716 5.082370 38 H 4.400674 10.878116 8.835812 7.160644 7.043101 39 H 6.755097 12.870712 10.485863 9.439298 9.310292 40 H 7.151640 11.626926 8.228171 9.036726 8.976501 41 H 4.957026 9.343427 5.957505 6.588312 6.562533 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917388 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061809 16 C 4.477001 3.855667 3.561110 5.577345 12.911169 17 C 5.187083 4.483640 4.554394 6.619286 13.696533 18 C 5.901954 4.717993 5.056897 6.860352 13.665544 19 C 5.868066 4.241348 4.606465 6.137780 12.895851 20 C 5.216099 3.514284 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479318 7.989641 6.829190 2.306809 7.773881 24 C 8.883823 8.036629 7.014009 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390760 26 C 11.301005 10.507927 9.461360 3.719365 4.831937 27 C 12.619364 11.728789 10.727915 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182078 10.905515 10.120239 4.214064 3.512403 30 C 10.813338 9.585292 8.770175 2.828964 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275765 4.200814 3.671067 5.784935 13.146256 35 H 6.749067 5.627290 6.073854 7.770424 14.311128 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887372 7.675360 3.343945 7.714777 38 H 11.146151 10.566499 9.434374 4.079138 5.631119 39 H 13.416742 12.633426 11.584831 5.824414 3.488199 40 H 12.680722 11.251065 10.571944 4.851567 3.494553 41 H 10.218607 8.838976 8.129051 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580002 2.571556 3.620849 23 C 8.840186 7.194199 5.649270 4.742800 5.854504 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042900 7.011556 6.164720 7.039642 26 C 11.508781 10.011486 8.130557 7.303067 8.254306 27 C 12.773652 11.333834 9.365179 8.560965 9.447642 28 C 13.039954 11.775558 9.625854 8.842439 9.595826 29 C 12.078754 10.970463 8.706357 7.933863 8.578611 30 C 10.736500 9.600646 7.366335 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068286 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816004 38 H 11.480660 9.845206 8.172864 7.352306 8.397550 39 H 13.641125 12.118575 10.245639 9.450732 10.382709 40 H 12.469271 11.511267 9.158732 8.425353 8.946044 41 H 10.031276 9.057166 6.730590 5.944533 6.506380 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442498 7.632138 8.228902 7.774987 6.664257 24 C 6.548166 7.632994 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090264 8.413624 7.413069 26 C 8.978875 10.009564 10.345646 9.736252 8.728366 27 C 10.202272 11.169848 11.413874 10.762484 9.809611 28 C 10.435854 11.302313 11.375267 10.634158 9.760379 29 C 9.489353 10.292289 10.251306 9.441750 8.608129 30 C 8.164088 9.024937 9.053533 8.260661 7.359587 31 C 11.794872 12.613095 12.623883 11.864685 11.042348 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298223 8.491864 9.167374 8.784963 7.691972 38 H 9.027762 10.126678 10.601128 10.077171 9.028347 39 H 11.087279 12.078738 12.382771 11.772486 10.809143 40 H 9.901406 10.606580 10.424692 9.554245 8.809714 41 H 7.492108 8.285456 8.201097 7.337143 6.473071 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758872 2.422725 30 C 5.106524 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663705 5.293825 6.643467 7.240342 8.685825 34 H 3.877741 4.602081 6.253338 6.588729 7.958013 35 H 6.017130 7.071349 9.156691 8.892019 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854336 2.718672 2.747685 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950467 6.186651 5.913619 4.627111 3.406977 41 H 4.470592 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929363 7.120866 43 H 2.774187 3.498323 5.239630 5.405989 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514298 13.762591 13.980086 12.975153 11.647389 33 H 9.541207 10.892268 11.450228 10.754920 9.385354 34 H 8.971577 10.251258 10.625563 9.791816 8.445666 35 H 11.171035 12.191472 12.097577 10.956741 9.815638 36 H 6.257588 7.326760 7.313277 6.217132 4.919643 37 H 2.892042 4.225764 5.273533 5.307088 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324138 9.472579 9.582962 8.562419 7.277367 43 H 7.728050 8.977302 9.336688 8.525133 7.200934 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830238 0.000000 35 H 13.301380 6.175070 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719552 7.255993 7.000371 10.079063 38 H 4.579980 12.516292 9.271146 8.890927 11.457041 39 H 2.671917 14.649286 11.611398 11.068579 13.161903 40 H 2.675443 13.315240 11.382913 10.304647 11.070446 41 H 4.598915 10.896493 8.953183 7.887369 8.949830 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710535 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615565 2.222870 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537868 6.331841 4.959730 4.303583 0.000000 41 H 4.106028 4.796379 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496035 10.405564 8.899072 43 H 3.321997 6.072242 7.688392 9.799414 9.056380 41 42 43 41 H 0.000000 42 H 6.536874 0.000000 43 H 6.686806 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436814886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000032 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2628 2495. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000000003 -0.000000020 2 9 -0.000000815 -0.000000224 0.000000367 3 9 -0.000000652 0.000000103 -0.000000102 4 8 -0.000000096 0.000000081 -0.000000111 5 1 -0.000000060 -0.000000012 0.000000033 6 7 -0.000000626 0.000000423 -0.000000461 7 7 -0.000000730 0.000000409 -0.000000415 8 7 -0.000000475 0.000000338 -0.000000402 9 7 0.000000259 -0.000000087 0.000000069 10 7 0.000001183 -0.000000397 0.000000369 11 6 -0.000000813 0.000000436 -0.000000457 12 6 -0.000000419 0.000000372 -0.000000444 13 6 -0.000000302 0.000000300 -0.000000335 14 6 -0.000000254 0.000000094 -0.000000096 15 6 -0.000000469 0.000000052 0.000000038 16 6 -0.000000542 -0.000000069 0.000000136 17 6 -0.000000776 -0.000000185 0.000000264 18 6 -0.000000950 -0.000000170 0.000000262 19 6 -0.000000828 0.000000035 0.000000228 20 6 -0.000000620 0.000000023 0.000000068 21 6 -0.000000101 0.000000055 -0.000000035 22 6 0.000000168 -0.000000005 -0.000000033 23 6 0.000000618 -0.000000062 0.000000024 24 6 0.000000521 -0.000000099 0.000000066 25 6 0.000000667 -0.000000171 0.000000122 26 6 0.000000939 -0.000000196 0.000000137 27 6 0.000001073 -0.000000265 0.000000203 28 6 0.000000937 -0.000000287 0.000000243 29 6 0.000000664 -0.000000252 0.000000231 30 6 0.000000528 -0.000000199 0.000000184 31 6 0.000001071 -0.000000347 0.000000319 32 1 -0.000001011 0.000000472 -0.000000483 33 1 -0.000000223 0.000000368 -0.000000440 34 1 -0.000000417 -0.000000067 0.000000128 35 1 -0.000001100 -0.000000202 0.000000393 36 1 -0.000000202 0.000000048 -0.000000048 37 1 0.000000817 -0.000000099 0.000000035 38 1 0.000001041 -0.000000177 0.000000113 39 1 0.000001277 -0.000000289 0.000000218 40 1 0.000000561 -0.000000271 0.000000275 41 1 0.000000323 -0.000000164 0.000000171 42 1 -0.000000415 0.000000329 -0.000000369 43 1 -0.000000138 0.000000358 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000013 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= -2.14D-11 DEPred=-9.55D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00350 0.00415 0.00492 0.00886 Eigenvalues --- 0.01242 0.01505 0.01531 0.01712 0.01786 Eigenvalues --- 0.01816 0.01872 0.01942 0.02018 0.02061 Eigenvalues --- 0.02063 0.02081 0.02127 0.02133 0.02166 Eigenvalues --- 0.02170 0.02176 0.02201 0.02207 0.02257 Eigenvalues --- 0.02288 0.02315 0.02393 0.02482 0.02504 Eigenvalues --- 0.02564 0.03426 0.04568 0.04693 0.04957 Eigenvalues --- 0.05517 0.06177 0.06412 0.07256 0.07422 Eigenvalues --- 0.07877 0.08222 0.09455 0.12567 0.12911 Eigenvalues --- 0.15544 0.15573 0.15791 0.15944 0.15973 Eigenvalues --- 0.15992 0.16003 0.16007 0.16022 0.16111 Eigenvalues --- 0.16205 0.16658 0.19045 0.20500 0.22042 Eigenvalues --- 0.22557 0.22917 0.23235 0.23434 0.23695 Eigenvalues --- 0.23892 0.24326 0.24455 0.24752 0.24906 Eigenvalues --- 0.25080 0.25152 0.25434 0.25829 0.25984 Eigenvalues --- 0.27098 0.28331 0.31971 0.33321 0.34058 Eigenvalues --- 0.34437 0.34614 0.34952 0.35207 0.35316 Eigenvalues --- 0.35358 0.35382 0.35456 0.35550 0.35677 Eigenvalues --- 0.35840 0.35910 0.36360 0.36584 0.39594 Eigenvalues --- 0.40183 0.40625 0.40992 0.41744 0.42381 Eigenvalues --- 0.43289 0.43706 0.44542 0.45333 0.45549 Eigenvalues --- 0.46198 0.46501 0.46652 0.46987 0.48909 Eigenvalues --- 0.49338 0.50991 0.51535 0.52038 0.52143 Eigenvalues --- 0.53359 0.53948 0.54507 0.55620 0.56594 Eigenvalues --- 0.59876 0.65705 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.90040913D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35004332D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13072 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06463 0.00000 0.00000 0.00003 0.00003 -3.06459 D80 0.07641 0.00000 0.00000 0.00003 0.00003 0.07644 D81 0.08932 0.00000 0.00000 0.00004 0.00004 0.08936 D82 -3.05283 0.00000 0.00000 0.00004 0.00004 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.141799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185006 5.343645 7.723416 2 9 0 -0.334112 7.422730 1.451692 3 9 0 2.955973 10.171521 4.811727 4 8 0 2.720109 5.928160 5.038281 5 1 0 1.770426 5.750533 5.006991 6 7 0 5.167097 6.083866 1.617368 7 7 0 4.921050 8.146123 2.518990 8 7 0 4.750316 7.190785 3.460538 9 7 0 1.882933 7.714798 8.752391 10 7 0 -0.100247 9.168816 15.948857 11 6 0 5.168077 7.431314 1.436423 12 6 0 4.896389 5.971326 2.903404 13 6 0 4.418107 7.541561 4.817751 14 6 0 2.919269 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121851 16 6 0 1.203528 7.406204 3.225187 17 6 0 0.442698 8.112296 2.303925 18 6 0 0.410107 9.510534 2.297114 19 6 0 1.250257 10.170827 3.163113 20 6 0 2.055338 9.499674 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204844 7.114839 7.599078 23 6 0 1.744928 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085491 6.428456 12.149901 27 6 0 0.734317 6.901979 13.404195 28 6 0 0.556932 8.277909 13.604454 29 6 0 0.736380 9.169568 12.537548 30 6 0 1.087079 8.685717 11.287540 31 6 0 0.194526 8.770001 14.897422 32 1 0 5.362273 7.900676 0.481604 33 1 0 4.796881 5.055705 3.467992 34 1 0 1.194177 6.323796 3.179579 35 1 0 -0.316557 10.017975 1.664572 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578731 4.609838 9.955988 38 1 0 1.225400 5.360700 12.018155 39 1 0 0.598378 6.214086 14.231585 40 1 0 0.599287 10.233980 12.694940 41 1 0 1.227849 9.367150 10.456063 42 1 0 4.677161 8.589123 4.958068 43 1 0 5.001275 6.923775 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071284 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664212 5.639319 4.208876 4.810200 7 N 6.513514 5.411021 3.635988 4.013767 4.674979 8 N 5.307058 5.471806 3.732314 2.864478 3.653160 9 N 2.602385 7.635496 4.766102 4.205658 4.230723 10 N 9.354796 14.603811 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207496 12 C 5.565797 5.618913 5.004853 3.048895 3.774317 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497487 17 C 6.330241 1.343591 4.104391 4.175375 3.827186 18 C 7.068096 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604335 2.372213 4.865896 4.817620 20 C 5.556579 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658186 4.204381 2.869039 2.961244 23 C 1.694261 8.395151 6.632346 4.444831 4.353585 24 C 2.561577 8.533307 6.093214 4.903706 4.851044 25 C 3.994579 9.756611 7.090989 6.362629 6.286634 26 C 4.688232 10.837690 8.447368 7.314192 7.207626 27 C 6.066643 12.011455 9.458127 8.653335 8.538875 28 C 6.771052 12.215356 9.308771 9.142209 9.043040 29 C 6.317600 11.273579 8.100544 8.407194 8.334766 30 C 5.007781 10.017925 6.901922 7.023115 6.966173 31 C 8.195627 13.523397 10.550407 10.566802 10.460463 32 H 8.311273 5.798129 5.449494 5.624513 6.164706 33 H 5.001342 5.999613 5.600548 2.745900 3.465650 34 H 4.752777 2.555174 4.535727 2.437164 2.000032 35 H 8.050886 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159387 7.700164 5.217716 5.082372 38 H 4.400673 10.878152 8.835807 7.160643 7.043113 39 H 6.755096 12.870743 10.485860 9.439297 9.310301 40 H 7.151639 11.626908 8.228178 9.036725 8.976493 41 H 4.957026 9.343403 5.957512 6.588312 6.562522 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917383 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947768 6.041538 0.000000 10 N 15.577336 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536566 12 C 1.319029 2.208648 1.348635 6.806707 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122912 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649031 12.061812 16 C 4.477001 3.855666 3.561109 5.577348 12.911174 17 C 5.187083 4.483640 4.554394 6.619290 13.696540 18 C 5.901954 4.717992 5.056897 6.860356 13.665553 19 C 5.868067 4.241349 4.606465 6.137784 12.895858 20 C 5.216099 3.514284 3.595376 5.044399 12.109380 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989638 6.829186 2.306809 7.773880 24 C 8.883821 8.036627 7.014006 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300995 10.507918 9.461348 3.719363 4.831937 27 C 12.619355 11.728781 10.727906 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182082 10.905522 10.120245 4.214065 3.512403 30 C 10.813343 9.585299 8.770181 2.828965 4.834357 31 C 14.432658 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784938 13.146259 35 H 6.749066 5.627289 6.073854 7.770429 14.311138 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196831 8.887370 7.675357 3.343944 7.714774 38 H 11.146134 10.566482 9.434355 4.079135 5.631120 39 H 13.416729 12.633414 11.584817 5.824413 3.488199 40 H 12.680731 11.251078 10.571956 4.851569 3.494553 41 H 10.218618 8.838991 8.129065 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570554 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974876 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263290 5.746330 5.127819 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194195 5.649266 4.742800 5.854507 24 C 9.038707 7.618478 5.694208 4.797864 5.767737 25 C 10.400500 9.042896 7.011553 6.164719 7.039644 26 C 11.508772 10.011474 8.130544 7.303064 8.254312 27 C 12.773644 11.333824 9.365169 8.560963 9.447649 28 C 13.039953 11.775555 9.625852 8.842440 9.595829 29 C 12.078760 10.970467 8.706364 7.933865 8.578610 30 C 10.736506 9.600651 7.366343 6.560869 7.248888 31 C 14.412730 13.183193 10.997612 10.236391 10.948654 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729193 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665770 7.911981 6.561900 5.689039 6.816006 38 H 11.480644 9.845187 8.172842 7.352301 8.397560 39 H 13.641113 12.118561 10.245623 9.450729 10.382718 40 H 12.469282 11.511277 9.158745 8.425356 8.946041 41 H 10.031289 9.057177 6.730608 5.944537 6.506374 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669102 6.088617 5.470657 4.288919 23 C 6.442503 7.632144 8.228908 7.774992 6.664259 24 C 6.548170 7.633000 7.998595 7.380342 6.304192 25 C 7.851432 8.846647 9.090271 8.413630 7.413072 26 C 8.978889 10.009583 10.345664 9.736265 8.728372 27 C 10.202284 11.169866 11.413891 10.762496 9.809618 28 C 10.435859 11.302320 11.375274 10.634164 9.760383 29 C 9.489349 10.292284 10.251302 9.441749 8.608130 30 C 8.164083 9.024931 9.053528 8.260659 7.359587 31 C 11.794876 12.613102 12.623891 11.864691 11.042352 32 H 5.006686 5.250509 5.514677 5.408581 5.112418 33 H 4.300696 5.445797 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298227 8.491870 9.167380 8.784967 7.691975 38 H 9.027782 10.126706 10.601154 10.077188 9.028355 39 H 11.087297 12.078763 12.382795 11.772503 10.809151 40 H 9.901397 10.606567 10.424680 9.554239 8.809712 41 H 7.492093 8.285437 8.201079 7.337132 6.473067 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878571 10.032359 11.374394 33 H 4.663704 5.293823 6.643462 7.240338 8.685821 34 H 3.877742 4.602083 6.253343 6.588733 7.958017 35 H 6.017131 7.071352 9.156698 8.892027 9.919592 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854334 2.718673 2.747685 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906507 6.124153 5.929360 7.120863 43 H 2.774186 3.498320 5.239625 5.405983 6.718518 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514290 13.762584 13.980086 12.975159 11.647395 33 H 9.541195 10.892257 11.450224 10.754923 9.385358 34 H 8.971591 10.251270 10.625567 9.791812 8.445660 35 H 11.171057 12.191494 12.097587 10.956737 9.815631 36 H 6.257586 7.326758 7.313279 6.217136 4.919647 37 H 2.892043 4.225763 5.273531 5.307084 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324124 9.472567 9.582961 8.562428 7.277378 43 H 7.728030 8.977285 9.336684 8.525142 7.200944 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012122 5.209476 3.830237 0.000000 35 H 13.301390 6.175069 7.350081 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000375 10.079070 38 H 4.579980 12.516277 9.271126 8.890948 11.457073 39 H 2.671917 14.649275 11.611382 11.068597 13.161934 40 H 2.675443 13.315251 11.382922 10.304637 11.070432 41 H 4.598915 10.896505 8.953194 7.887354 8.949809 42 H 10.904930 4.580619 3.836627 4.519503 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615559 2.222874 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537874 6.331837 4.959730 4.303583 0.000000 41 H 4.106036 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100294 8.496010 10.405546 8.899090 43 H 3.321997 6.072237 7.688360 9.799390 9.056398 41 42 43 41 H 0.000000 42 H 6.536897 0.000000 43 H 6.686829 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436187115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2154 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2519 1730. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000000018 -0.000000036 2 9 -0.000000804 -0.000000212 0.000000385 3 9 -0.000000599 0.000000144 -0.000000062 4 8 -0.000000087 0.000000104 -0.000000105 5 1 -0.000000078 -0.000000030 0.000000036 6 7 -0.000000634 0.000000443 -0.000000500 7 7 -0.000000730 0.000000376 -0.000000404 8 7 -0.000000485 0.000000376 -0.000000393 9 7 0.000000263 -0.000000021 0.000000015 10 7 0.000001185 -0.000000398 0.000000365 11 6 -0.000000806 0.000000419 -0.000000456 12 6 -0.000000401 0.000000390 -0.000000438 13 6 -0.000000333 0.000000292 -0.000000355 14 6 -0.000000204 0.000000145 -0.000000152 15 6 -0.000000504 -0.000000020 0.000000027 16 6 -0.000000521 -0.000000051 0.000000162 17 6 -0.000000740 -0.000000085 0.000000267 18 6 -0.000000911 -0.000000108 0.000000333 19 6 -0.000000932 -0.000000127 0.000000109 20 6 -0.000000688 0.000000024 0.000000021 21 6 -0.000000091 0.000000070 -0.000000100 22 6 0.000000146 -0.000000026 0.000000025 23 6 0.000000623 -0.000000101 0.000000030 24 6 0.000000525 -0.000000133 0.000000087 25 6 0.000000656 -0.000000163 0.000000137 26 6 0.000000926 -0.000000213 0.000000152 27 6 0.000001052 -0.000000274 0.000000207 28 6 0.000000929 -0.000000285 0.000000273 29 6 0.000000680 -0.000000238 0.000000245 30 6 0.000000546 -0.000000183 0.000000171 31 6 0.000001073 -0.000000347 0.000000315 32 1 -0.000001014 0.000000468 -0.000000475 33 1 -0.000000221 0.000000352 -0.000000430 34 1 -0.000000417 -0.000000056 0.000000130 35 1 -0.000001060 -0.000000236 0.000000434 36 1 -0.000000205 0.000000063 -0.000000038 37 1 0.000000813 -0.000000118 0.000000049 38 1 0.000001028 -0.000000186 0.000000109 39 1 0.000001266 -0.000000292 0.000000216 40 1 0.000000572 -0.000000261 0.000000277 41 1 0.000000338 -0.000000157 0.000000167 42 1 -0.000000412 0.000000319 -0.000000365 43 1 -0.000000130 0.000000353 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000017 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -3.05D-11 DEPred=-2.14D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00344 0.00416 0.00489 0.00893 Eigenvalues --- 0.01246 0.01504 0.01531 0.01712 0.01786 Eigenvalues --- 0.01817 0.01866 0.01959 0.02019 0.02062 Eigenvalues --- 0.02063 0.02074 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02240 Eigenvalues --- 0.02289 0.02316 0.02394 0.02482 0.02505 Eigenvalues --- 0.02566 0.03425 0.04571 0.04693 0.04958 Eigenvalues --- 0.05518 0.06177 0.06419 0.07258 0.07429 Eigenvalues --- 0.07875 0.08225 0.09463 0.12576 0.12884 Eigenvalues --- 0.15553 0.15563 0.15806 0.15945 0.15976 Eigenvalues --- 0.15991 0.16003 0.16007 0.16024 0.16113 Eigenvalues --- 0.16205 0.16619 0.19050 0.20554 0.22044 Eigenvalues --- 0.22553 0.22926 0.23248 0.23416 0.23692 Eigenvalues --- 0.23895 0.24328 0.24455 0.24758 0.24907 Eigenvalues --- 0.25080 0.25151 0.25438 0.25828 0.25978 Eigenvalues --- 0.27129 0.28341 0.31958 0.33332 0.34091 Eigenvalues --- 0.34443 0.34615 0.34953 0.35208 0.35316 Eigenvalues --- 0.35358 0.35381 0.35455 0.35549 0.35683 Eigenvalues --- 0.35841 0.35909 0.36379 0.36582 0.39619 Eigenvalues --- 0.40179 0.40617 0.40997 0.41745 0.42381 Eigenvalues --- 0.43245 0.43686 0.44561 0.45335 0.45551 Eigenvalues --- 0.46192 0.46484 0.46654 0.46960 0.48914 Eigenvalues --- 0.49333 0.50955 0.51571 0.52070 0.52144 Eigenvalues --- 0.53355 0.53962 0.54514 0.55639 0.56608 Eigenvalues --- 0.59891 0.65756 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.05416651D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.29581687D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 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2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 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-3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 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-0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D79 -3.06459 -0.00000 0.00000 -0.00007 -0.00007 -3.06466 D80 0.07644 -0.00000 0.00000 -0.00007 -0.00007 0.07637 D81 0.08936 -0.00000 0.00000 -0.00008 -0.00008 0.08928 D82 -3.05280 -0.00000 0.00000 -0.00008 -0.00008 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.130565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185026 5.343645 7.723420 2 9 0 -0.334116 7.422690 1.451701 3 9 0 2.955949 10.171522 4.811723 4 8 0 2.720129 5.928160 5.038285 5 1 0 1.770448 5.750523 5.006995 6 7 0 5.167104 6.083888 1.617364 7 7 0 4.921042 8.146143 2.518985 8 7 0 4.750319 7.190804 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100248 9.168823 15.948854 11 6 0 5.168072 7.431335 1.436418 12 6 0 4.896401 5.971346 2.903400 13 6 0 4.418110 7.541577 4.817748 14 6 0 2.919276 7.320715 5.137350 15 6 0 2.016689 8.106824 4.121853 16 6 0 1.203529 7.406184 3.225192 17 6 0 0.442689 8.112267 2.303931 18 6 0 0.410082 9.510505 2.297118 19 6 0 1.250228 10.170808 3.163114 20 6 0 2.055319 9.499665 4.037472 21 6 0 2.567859 7.838286 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744943 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085408 6.428449 12.149882 27 6 0 0.734234 6.901974 13.404175 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736461 9.169577 12.537565 30 6 0 1.087160 8.685724 11.287557 31 6 0 0.194525 8.770007 14.897420 32 1 0 5.362261 7.900698 0.481598 33 1 0 4.796903 5.055724 3.467989 34 1 0 1.194189 6.323776 3.179586 35 1 0 -0.316589 10.017936 1.664577 36 1 0 2.580435 8.915162 6.605642 37 1 0 1.578756 4.609835 9.955992 38 1 0 1.225246 5.360686 12.018122 39 1 0 0.598228 6.214076 14.231550 40 1 0 0.599432 10.233996 12.694971 41 1 0 1.227992 9.367162 10.456095 42 1 0 4.677154 8.589142 4.958063 43 1 0 5.001287 6.923798 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664208 5.639317 4.208876 4.810198 7 N 6.513518 5.411022 3.635987 4.013768 4.674979 8 N 5.307063 5.471805 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354798 14.603805 11.592301 11.725909 11.615014 11 C 7.265219 5.502216 4.877991 4.607104 5.207495 12 C 5.565802 5.618909 5.004851 3.048894 3.774315 13 C 4.273231 5.824779 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827183 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775663 6.658183 4.204381 2.869040 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353583 24 C 2.561577 8.533298 6.093213 4.903706 4.851043 25 C 3.994580 9.756602 7.090987 6.362630 6.286634 26 C 4.688233 10.837649 8.447372 7.314193 7.207614 27 C 6.066644 12.011417 9.458129 8.653335 8.538864 28 C 6.771054 12.215348 9.308767 9.142210 9.043041 29 C 6.317601 11.273603 8.100534 8.407195 8.334778 30 C 5.007782 10.017951 6.901913 7.023116 6.966186 31 C 8.195629 13.523390 10.550402 10.566803 10.460464 32 H 8.311277 5.798129 5.449492 5.624514 6.164705 33 H 5.001348 5.999608 5.600547 2.745899 3.465647 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808467 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878084 8.835817 7.160644 7.043090 39 H 6.755097 12.870685 10.485865 9.439297 9.310284 40 H 7.151641 11.626954 8.228164 9.036726 8.976512 41 H 4.957027 9.343460 5.957496 6.588313 6.562547 42 H 4.938740 6.226396 2.342625 3.304120 4.063138 43 H 3.917391 6.719472 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947770 6.041540 0.000000 10 N 15.577338 14.374304 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504426 3.317529 2.957899 4.649028 12.061808 16 C 4.476998 3.855667 3.561108 5.577345 12.911170 17 C 5.187079 4.483641 4.554393 6.619286 13.696533 18 C 5.901951 4.717993 5.056896 6.860352 13.665543 19 C 5.868064 4.241349 4.606465 6.137780 12.895849 20 C 5.216097 3.514284 3.595375 5.044397 12.109374 21 C 5.781465 4.612809 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342758 8.376040 2.437984 5.390761 26 C 11.301014 10.507937 9.461370 3.719366 4.831937 27 C 12.619371 11.728797 10.727924 4.859968 3.508612 28 C 13.029111 11.914295 11.030204 5.061411 2.592648 29 C 12.182071 10.905506 10.120231 4.214063 3.512403 30 C 10.813332 9.585283 8.770166 2.828962 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275761 4.200814 3.671066 5.784936 13.146257 35 H 6.749063 5.627291 6.073853 7.770423 14.311127 36 H 6.292050 4.771855 4.192077 2.556544 9.723478 37 H 9.196836 8.887374 7.675362 3.343945 7.714779 38 H 11.146167 10.566516 9.434393 4.079140 5.631119 39 H 13.416753 12.633439 11.584845 5.824415 3.488199 40 H 12.680710 11.251050 10.571930 4.851564 3.494553 41 H 10.218594 8.838960 8.129033 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786508 2.563318 1.569671 0.000000 16 C 4.349477 3.974873 3.590000 2.570494 1.398616 17 C 4.852370 4.977797 4.738030 3.845556 2.404651 18 C 5.263290 5.746328 5.127820 4.377002 2.807340 19 C 5.082882 5.567541 4.436907 3.847903 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649272 4.742800 5.854503 24 C 9.038710 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164720 7.039641 26 C 11.508790 10.011495 8.130569 7.303069 8.254300 27 C 12.773659 11.333842 9.365189 8.560966 9.447637 28 C 13.039953 11.775558 9.625854 8.842439 9.595825 29 C 12.078747 10.970456 8.706348 7.933861 8.578615 30 C 10.736493 9.600638 7.366324 6.560865 7.248894 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179275 34 H 4.478512 3.729190 3.815794 2.793323 2.177989 35 H 6.068284 6.714525 6.204209 5.459485 3.890339 36 H 5.968123 5.266531 2.908668 2.193845 2.672158 37 H 9.665774 7.911986 6.561905 5.689039 6.816003 38 H 11.480676 9.845224 8.172885 7.352310 8.397542 39 H 13.641136 12.118588 10.245654 9.450734 10.382702 40 H 12.469258 11.511255 9.158715 8.425350 8.946051 41 H 10.031262 9.057151 6.730569 5.944529 6.506390 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259319 2.993622 22 C 4.496491 5.669099 6.088614 5.470654 4.288917 23 C 6.442496 7.632136 8.228899 7.774985 6.664255 24 C 6.548165 7.632992 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413622 7.413068 26 C 8.978865 10.009549 10.345631 9.736242 8.728361 27 C 10.202262 11.169835 11.413861 10.762475 9.809607 28 C 10.435854 11.302313 11.375265 10.634156 9.760377 29 C 9.489362 10.292301 10.251317 9.441756 8.608131 30 C 8.164098 9.024951 9.053546 8.260669 7.359590 31 C 11.794872 12.613095 12.623882 11.864683 11.042347 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300692 5.445793 6.360834 6.231848 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870248 4.860889 3.898345 2.685682 37 H 7.298221 8.491862 9.167372 8.784961 7.691971 38 H 9.027743 10.126653 10.601103 10.077155 9.028340 39 H 11.087264 12.078717 12.382750 11.772472 10.809136 40 H 9.901422 10.606602 10.424713 9.554257 8.809718 41 H 7.492128 8.285483 8.201123 7.337160 6.473078 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456111 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293825 6.643469 7.240344 8.685826 34 H 3.877742 4.602081 6.253337 6.588729 7.958013 35 H 6.017130 7.071348 9.156688 8.892017 9.919581 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766928 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124159 5.929365 7.120867 43 H 2.774187 3.498324 5.239634 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514305 13.762597 13.980086 12.975146 11.647382 33 H 9.541217 10.892277 11.450229 10.754914 9.385347 34 H 8.971567 10.251249 10.625564 9.791827 8.445677 35 H 11.171017 12.191456 12.097576 10.956755 9.815653 36 H 6.257591 7.326761 7.313276 6.217127 4.919638 37 H 2.892041 4.225764 5.273536 5.307092 4.315971 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324151 9.472590 9.582962 8.562407 7.277354 43 H 7.728067 8.977317 9.336689 8.525120 7.200920 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012119 5.209476 3.830232 0.000000 35 H 13.301379 6.175069 7.350078 4.269019 0.000000 36 H 8.629439 6.802324 5.445444 4.513848 5.832922 37 H 6.606121 10.719553 7.255995 7.000369 10.079060 38 H 4.579980 12.516306 9.271165 8.890907 11.457012 39 H 2.671917 14.649296 11.611412 11.068564 13.161878 40 H 2.675443 13.315228 11.382902 10.304665 11.070473 41 H 4.598915 10.896480 8.953169 7.887390 8.949861 42 H 10.904929 4.580619 3.836627 4.519503 6.150283 43 H 10.710536 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615570 2.222864 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537861 6.331845 4.959729 4.303583 0.000000 41 H 4.106019 4.796383 4.300207 4.959094 2.481745 42 H 2.686454 7.100299 8.496059 10.405582 8.899051 43 H 3.321997 6.072245 7.688424 9.799437 9.056358 41 42 43 41 H 0.000000 42 H 6.536848 0.000000 43 H 6.686777 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437418966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000064 -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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2685 2474. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2847 2602. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 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 0.000000397 -0.000000043 -0.000000027 2 9 -0.000000789 -0.000000202 0.000000394 3 9 -0.000000541 0.000000170 -0.000000034 4 8 -0.000000154 0.000000035 -0.000000100 5 1 0.000000003 -0.000000005 0.000000043 6 7 -0.000000614 0.000000411 -0.000000446 7 7 -0.000000767 0.000000372 -0.000000444 8 7 -0.000000473 0.000000359 -0.000000343 9 7 0.000000275 -0.000000086 0.000000042 10 7 0.000001178 -0.000000395 0.000000381 11 6 -0.000000791 0.000000475 -0.000000469 12 6 -0.000000429 0.000000359 -0.000000490 13 6 -0.000000306 0.000000272 -0.000000337 14 6 -0.000000181 0.000000171 -0.000000131 15 6 -0.000000465 0.000000017 0.000000076 16 6 -0.000000578 -0.000000049 0.000000099 17 6 -0.000000789 -0.000000172 0.000000239 18 6 -0.000000921 -0.000000154 0.000000279 19 6 -0.000000838 -0.000000004 0.000000187 20 6 -0.000000788 -0.000000021 -0.000000007 21 6 -0.000000105 -0.000000003 -0.000000076 22 6 0.000000146 0.000000061 0.000000000 23 6 0.000000612 -0.000000059 0.000000053 24 6 0.000000490 -0.000000120 0.000000045 25 6 0.000000676 -0.000000184 0.000000156 26 6 0.000000938 -0.000000209 0.000000107 27 6 0.000001086 -0.000000302 0.000000221 28 6 0.000000934 -0.000000297 0.000000251 29 6 0.000000655 -0.000000211 0.000000193 30 6 0.000000543 -0.000000204 0.000000168 31 6 0.000001066 -0.000000333 0.000000345 32 1 -0.000001012 0.000000471 -0.000000477 33 1 -0.000000227 0.000000374 -0.000000428 34 1 -0.000000414 -0.000000043 0.000000139 35 1 -0.000001088 -0.000000227 0.000000418 36 1 -0.000000190 0.000000068 -0.000000058 37 1 0.000000820 -0.000000097 0.000000033 38 1 0.000001041 -0.000000164 0.000000119 39 1 0.000001274 -0.000000285 0.000000222 40 1 0.000000560 -0.000000269 0.000000280 41 1 0.000000315 -0.000000166 0.000000171 42 1 -0.000000403 0.000000323 -0.000000364 43 1 -0.000000148 0.000000364 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000019 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= 1.00D-11 DEPred=-9.13D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00352 0.00416 0.00492 0.00886 Eigenvalues --- 0.01243 0.01505 0.01531 0.01712 0.01786 Eigenvalues --- 0.01816 0.01871 0.01947 0.02019 0.02061 Eigenvalues --- 0.02063 0.02080 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02176 0.02201 0.02207 0.02253 Eigenvalues --- 0.02288 0.02316 0.02394 0.02482 0.02505 Eigenvalues --- 0.02564 0.03427 0.04577 0.04695 0.04958 Eigenvalues --- 0.05517 0.06185 0.06414 0.07256 0.07426 Eigenvalues --- 0.07881 0.08221 0.09459 0.12568 0.12901 Eigenvalues --- 0.15547 0.15568 0.15796 0.15942 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16023 0.16110 Eigenvalues --- 0.16206 0.16644 0.19053 0.20525 0.22043 Eigenvalues --- 0.22557 0.22920 0.23239 0.23415 0.23690 Eigenvalues --- 0.23895 0.24328 0.24460 0.24757 0.24906 Eigenvalues --- 0.25080 0.25152 0.25442 0.25829 0.25990 Eigenvalues --- 0.27114 0.28342 0.31958 0.33332 0.34072 Eigenvalues --- 0.34439 0.34613 0.34955 0.35208 0.35317 Eigenvalues --- 0.35357 0.35380 0.35456 0.35550 0.35682 Eigenvalues --- 0.35842 0.35909 0.36359 0.36590 0.39607 Eigenvalues --- 0.40198 0.40620 0.40989 0.41738 0.42383 Eigenvalues --- 0.43256 0.43686 0.44547 0.45343 0.45572 Eigenvalues --- 0.46195 0.46491 0.46655 0.46966 0.48911 Eigenvalues --- 0.49332 0.50973 0.51552 0.52097 0.52151 Eigenvalues --- 0.53334 0.53943 0.54501 0.55647 0.56600 Eigenvalues --- 0.59881 0.65725 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.00975938D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.12151583D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23667 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 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1.26809 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01057 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0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06466 0.00000 0.00000 0.00005 0.00005 -3.06461 D80 0.07637 0.00000 0.00000 0.00005 0.00005 0.07642 D81 0.08928 0.00000 0.00000 0.00005 0.00005 0.08934 D82 -3.05287 0.00000 0.00000 0.00005 0.00005 -3.05282 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.628931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185013 5.343644 7.723417 2 9 0 -0.334116 7.422719 1.451699 3 9 0 2.955968 10.171521 4.811726 4 8 0 2.720117 5.928159 5.038282 5 1 0 1.770435 5.750530 5.006993 6 7 0 5.167099 6.083873 1.617365 7 7 0 4.921046 8.146128 2.518987 8 7 0 4.750317 7.190790 3.460536 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100250 9.168819 15.948855 11 6 0 5.168074 7.431320 1.436420 12 6 0 4.896394 5.971331 2.903402 13 6 0 4.418109 7.541565 4.817749 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016693 8.106831 4.121853 16 6 0 1.203528 7.406198 3.225191 17 6 0 0.442694 8.112288 2.303930 18 6 0 0.410098 9.510526 2.297119 19 6 0 1.250248 10.170822 3.163116 20 6 0 2.055333 9.499671 4.037474 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204848 7.114838 7.599079 23 6 0 1.744932 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085466 6.428454 12.149895 27 6 0 0.734291 6.901978 13.404188 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736403 9.169571 12.537552 30 6 0 1.087103 8.685719 11.287544 31 6 0 0.194524 8.770004 14.897420 32 1 0 5.362267 7.900683 0.481601 33 1 0 4.796890 5.055710 3.467990 34 1 0 1.194179 6.323790 3.179583 35 1 0 -0.316569 10.017964 1.664578 36 1 0 2.580441 8.915161 6.605642 37 1 0 1.578738 4.609837 9.955989 38 1 0 1.225354 5.360696 12.018145 39 1 0 0.598332 6.214084 14.231574 40 1 0 0.599329 10.233985 12.694948 41 1 0 1.227892 9.367153 10.456071 42 1 0 4.677161 8.589128 4.958066 43 1 0 5.001281 6.923781 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664215 5.639318 4.208876 4.810200 7 N 6.513516 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354796 14.603804 11.592305 11.725909 11.615012 11 C 7.265217 5.502218 4.877992 4.607103 5.207495 12 C 5.565800 5.618915 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395145 6.632347 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994579 9.756604 7.090989 6.362629 6.286634 26 C 4.688232 10.837674 8.447370 7.314193 7.207622 27 C 6.066643 12.011439 9.458127 8.653335 8.538871 28 C 6.771053 12.215349 9.308770 9.142209 9.043040 29 C 6.317600 11.273581 8.100541 8.407194 8.334769 30 C 5.007781 10.017928 6.901919 7.023115 6.966176 31 C 8.195628 13.523389 10.550406 10.566802 10.460463 32 H 8.311275 5.798131 5.449492 5.624513 6.164705 33 H 5.001346 5.999615 5.600548 2.745901 3.465651 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159381 7.700165 5.217716 5.082371 38 H 4.400673 10.878128 8.835810 7.160644 7.043106 39 H 6.755097 12.870721 10.485862 9.439298 9.310296 40 H 7.151640 11.626916 8.228174 9.036726 8.976498 41 H 4.957026 9.343415 5.957507 6.588312 6.562528 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374306 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649029 12.061809 16 C 4.477002 3.855666 3.561110 5.577345 12.911170 17 C 5.187085 4.483640 4.554395 6.619286 13.696533 18 C 5.901955 4.717993 5.056898 6.860352 13.665545 19 C 5.868067 4.241349 4.606466 6.137781 12.895851 20 C 5.216100 3.514284 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479318 7.989641 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301002 10.507924 9.461356 3.719364 4.831937 27 C 12.619361 11.728787 10.727912 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182080 10.905517 10.120242 4.214065 3.512404 30 C 10.813341 9.585295 8.770178 2.828964 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275766 4.200814 3.671068 5.784936 13.146256 35 H 6.749068 5.627290 6.073855 7.770424 14.311128 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675360 3.343944 7.714776 38 H 11.146146 10.566493 9.434367 4.079137 5.631119 39 H 13.416738 12.633422 11.584827 5.824413 3.488199 40 H 12.680725 11.251070 10.571949 4.851567 3.494553 41 H 10.218611 8.838982 8.129056 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570557 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349479 3.974878 3.590000 2.570494 1.398616 17 C 4.852372 4.977802 4.738031 3.845556 2.404651 18 C 5.263292 5.746332 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847904 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620849 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042899 7.011556 6.164720 7.039642 26 C 11.508778 10.011482 8.130553 7.303066 8.254307 27 C 12.773649 11.333831 9.365176 8.560964 9.447644 28 C 13.039954 11.775558 9.625854 8.842439 9.595826 29 C 12.078756 10.970465 8.706360 7.933864 8.578610 30 C 10.736503 9.600648 7.366338 6.560868 7.248888 31 C 14.412731 13.183196 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911984 6.561903 5.689040 6.816004 38 H 11.480655 9.845200 8.172856 7.352304 8.397553 39 H 13.641121 12.118571 10.245633 9.450731 10.382711 40 H 12.469275 11.511271 9.158737 8.425354 8.946042 41 H 10.031281 9.057171 6.730597 5.944535 6.506377 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470655 4.288917 23 C 6.442499 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998590 7.380338 6.304190 25 C 7.851427 8.846641 9.090264 8.413625 7.413070 26 C 8.978879 10.009569 10.345651 9.736255 8.728367 27 C 10.202275 11.169853 11.413878 10.762487 9.809613 28 C 10.435854 11.302314 11.375267 10.634159 9.760379 29 C 9.489350 10.292285 10.251302 9.441747 8.608128 30 C 8.164084 9.024933 9.053529 8.260659 7.359586 31 C 11.794872 12.613096 12.623884 11.864685 11.042349 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300698 5.445799 6.360839 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298223 8.491865 9.167375 8.784963 7.691973 38 H 9.027768 10.126687 10.601136 10.077176 9.028349 39 H 11.087284 12.078745 12.382778 11.772491 10.809145 40 H 9.901401 10.606573 10.424685 9.554241 8.809712 41 H 7.492101 8.285447 8.201088 7.337137 6.473068 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968492 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663705 5.293825 6.643466 7.240342 8.685824 34 H 3.877741 4.602081 6.253339 6.588730 7.958013 35 H 6.017130 7.071349 9.156691 8.892020 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218782 4.854335 2.718673 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470594 3.766931 4.062398 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498323 5.239630 5.405988 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514295 13.762588 13.980086 12.975155 11.647391 33 H 9.541204 10.892265 11.450227 10.754922 9.385356 34 H 8.971581 10.251261 10.625563 9.791813 8.445662 35 H 11.171040 12.191477 12.097578 10.956736 9.815632 36 H 6.257587 7.326759 7.313278 6.217133 4.919645 37 H 2.892043 4.225764 5.273533 5.307086 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324133 9.472575 9.582962 8.562423 7.277372 43 H 7.728043 8.977297 9.336687 8.525137 7.200939 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012118 5.209477 3.830239 0.000000 35 H 13.301381 6.175070 7.350083 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606117 10.719552 7.255993 7.000371 10.079063 38 H 4.579980 12.516287 9.271140 8.890934 11.457051 39 H 2.671917 14.649282 11.611393 11.068585 13.161912 40 H 2.675443 13.315244 11.382917 10.304642 11.070438 41 H 4.598915 10.896498 8.953188 7.887362 8.949819 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710535 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615562 2.222872 0.000000 39 H 8.329430 4.670699 2.453710 0.000000 40 H 6.537870 6.331839 4.959730 4.303584 0.000000 41 H 4.106031 4.796377 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496026 10.405558 8.899079 43 H 3.321997 6.072242 7.688381 9.799407 9.056388 41 42 43 41 H 0.000000 42 H 6.536883 0.000000 43 H 6.686815 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436428720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000045 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1905 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3272 361. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000384 0.000000002 -0.000000031 2 9 -0.000000817 -0.000000228 0.000000365 3 9 -0.000000660 0.000000099 -0.000000102 4 8 -0.000000084 0.000000101 -0.000000112 5 1 -0.000000076 -0.000000017 0.000000034 6 7 -0.000000637 0.000000430 -0.000000479 7 7 -0.000000720 0.000000413 -0.000000403 8 7 -0.000000479 0.000000352 -0.000000427 9 7 0.000000249 -0.000000075 0.000000054 10 7 0.000001187 -0.000000397 0.000000366 11 6 -0.000000814 0.000000416 -0.000000446 12 6 -0.000000402 0.000000375 -0.000000432 13 6 -0.000000319 0.000000309 -0.000000346 14 6 -0.000000255 0.000000083 -0.000000115 15 6 -0.000000473 0.000000038 0.000000036 16 6 -0.000000525 -0.000000070 0.000000149 17 6 -0.000000763 -0.000000153 0.000000266 18 6 -0.000000944 -0.000000141 0.000000284 19 6 -0.000000858 -0.000000029 0.000000204 20 6 -0.000000604 0.000000046 0.000000063 21 6 -0.000000099 0.000000077 -0.000000049 22 6 0.000000160 -0.000000023 -0.000000014 23 6 0.000000622 -0.000000064 0.000000025 24 6 0.000000541 -0.000000108 0.000000084 25 6 0.000000654 -0.000000167 0.000000119 26 6 0.000000932 -0.000000191 0.000000131 27 6 0.000001053 -0.000000277 0.000000199 28 6 0.000000938 -0.000000289 0.000000236 29 6 0.000000685 -0.000000243 0.000000237 30 6 0.000000541 -0.000000206 0.000000183 31 6 0.000001065 -0.000000342 0.000000333 32 1 -0.000001013 0.000000471 -0.000000480 33 1 -0.000000221 0.000000363 -0.000000439 34 1 -0.000000418 -0.000000072 0.000000129 35 1 -0.000001090 -0.000000209 0.000000402 36 1 -0.000000205 0.000000051 -0.000000041 37 1 0.000000816 -0.000000105 0.000000037 38 1 0.000001027 -0.000000183 0.000000112 39 1 0.000001267 -0.000000290 0.000000220 40 1 0.000000570 -0.000000267 0.000000280 41 1 0.000000335 -0.000000159 0.000000175 42 1 -0.000000417 0.000000325 -0.000000370 43 1 -0.000000131 0.000000353 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000013 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= -4.55D-12 DEPred=-4.63D-12 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00348 0.00417 0.00488 0.00890 Eigenvalues --- 0.01245 0.01504 0.01531 0.01712 0.01786 Eigenvalues --- 0.01817 0.01867 0.01956 0.02019 0.02062 Eigenvalues --- 0.02063 0.02076 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02240 Eigenvalues --- 0.02289 0.02316 0.02394 0.02482 0.02505 Eigenvalues --- 0.02565 0.03427 0.04577 0.04695 0.04959 Eigenvalues --- 0.05517 0.06184 0.06417 0.07257 0.07426 Eigenvalues --- 0.07880 0.08225 0.09464 0.12578 0.12894 Eigenvalues --- 0.15546 0.15564 0.15804 0.15941 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16024 0.16112 Eigenvalues --- 0.16205 0.16619 0.19053 0.20549 0.22044 Eigenvalues --- 0.22556 0.22925 0.23248 0.23410 0.23692 Eigenvalues --- 0.23892 0.24330 0.24460 0.24759 0.24907 Eigenvalues --- 0.25080 0.25150 0.25445 0.25828 0.25988 Eigenvalues --- 0.27124 0.28349 0.31954 0.33335 0.34091 Eigenvalues --- 0.34446 0.34612 0.34954 0.35209 0.35318 Eigenvalues --- 0.35358 0.35380 0.35456 0.35550 0.35680 Eigenvalues --- 0.35844 0.35910 0.36391 0.36595 0.39617 Eigenvalues --- 0.40196 0.40611 0.40998 0.41734 0.42383 Eigenvalues --- 0.43245 0.43694 0.44554 0.45344 0.45564 Eigenvalues --- 0.46190 0.46496 0.46659 0.46968 0.48911 Eigenvalues --- 0.49361 0.50955 0.51550 0.52068 0.52144 Eigenvalues --- 0.53328 0.53949 0.54519 0.55661 0.56603 Eigenvalues --- 0.59889 0.65765 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.20702643D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.09912566D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 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0.01057 D27 -3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02125 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12467 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06461 -0.00000 0.00000 -0.00007 -0.00007 -3.06468 D80 0.07642 -0.00000 0.00000 -0.00006 -0.00006 0.07636 D81 0.08934 -0.00000 0.00000 -0.00007 -0.00007 0.08927 D82 -3.05282 -0.00000 0.00000 -0.00007 -0.00007 -3.05289 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00306 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.003251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185030 5.343645 7.723421 2 9 0 -0.334116 7.422683 1.451702 3 9 0 2.955943 10.171523 4.811722 4 8 0 2.720132 5.928159 5.038286 5 1 0 1.770452 5.750522 5.006996 6 7 0 5.167106 6.083892 1.617364 7 7 0 4.921040 8.146146 2.518985 8 7 0 4.750319 7.190807 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100247 9.168824 15.948854 11 6 0 5.168072 7.431339 1.436418 12 6 0 4.896404 5.971349 2.903400 13 6 0 4.418110 7.541581 4.817748 14 6 0 2.919276 7.320715 5.137350 15 6 0 2.016688 8.106823 4.121853 16 6 0 1.203529 7.406180 3.225193 17 6 0 0.442688 8.112262 2.303931 18 6 0 0.410078 9.510499 2.297118 19 6 0 1.250222 10.170804 3.163113 20 6 0 2.055315 9.499663 4.037472 21 6 0 2.567859 7.838286 6.474457 22 6 0 2.204854 7.114838 7.599080 23 6 0 1.744946 5.491775 9.352808 24 6 0 1.633888 6.832181 9.733938 25 6 0 1.264459 7.311062 11.075806 26 6 0 1.085393 6.428448 12.149879 27 6 0 0.734219 6.901973 13.404171 28 6 0 0.556932 8.277913 13.604453 29 6 0 0.736477 9.169578 12.537568 30 6 0 1.087175 8.685726 11.287561 31 6 0 0.194526 8.770008 14.897420 32 1 0 5.362260 7.900703 0.481598 33 1 0 4.796906 5.055727 3.467990 34 1 0 1.194192 6.323772 3.179586 35 1 0 -0.316595 10.017929 1.664577 36 1 0 2.580433 8.915163 6.605642 37 1 0 1.578761 4.609835 9.955993 38 1 0 1.225218 5.360683 12.018115 39 1 0 0.598201 6.214074 14.231544 40 1 0 0.599460 10.233999 12.694977 41 1 0 1.228019 9.367164 10.456101 42 1 0 4.677152 8.589146 4.958063 43 1 0 5.001288 6.923803 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071276 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664208 5.639317 4.208876 4.810198 7 N 6.513518 5.411022 3.635987 4.013769 4.674979 8 N 5.307063 5.471805 3.732313 2.864479 3.653160 9 N 2.602384 7.635491 4.766102 4.205658 4.230724 10 N 9.354798 14.603805 11.592300 11.725909 11.615015 11 C 7.265220 5.502216 4.877991 4.607104 5.207495 12 C 5.565802 5.618909 5.004851 3.048894 3.774315 13 C 4.273231 5.824779 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044943 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827183 18 C 7.068089 2.372241 3.638903 5.067890 4.830267 19 C 6.706097 3.604334 2.372213 4.865896 4.817617 20 C 5.556576 4.087717 1.364548 3.768189 3.882935 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775663 6.658183 4.204381 2.869040 2.961244 23 C 1.694261 8.395140 6.632346 4.444831 4.353583 24 C 2.561577 8.533297 6.093213 4.903706 4.851043 25 C 3.994580 9.756601 7.090987 6.362629 6.286634 26 C 4.688233 10.837642 8.447373 7.314193 7.207611 27 C 6.066644 12.011411 9.458129 8.653335 8.538863 28 C 6.771054 12.215348 9.308766 9.142210 9.043042 29 C 6.317602 11.273608 8.100532 8.407195 8.334781 30 C 5.007782 10.017957 6.901911 7.023116 6.966189 31 C 8.195629 13.523390 10.550402 10.566803 10.460465 32 H 8.311277 5.798129 5.449492 5.624515 6.164705 33 H 5.001349 5.999607 5.600547 2.745898 3.465647 34 H 4.752772 2.555174 4.535727 2.437164 2.000029 35 H 8.050878 2.604021 4.542864 6.109815 5.808467 36 H 3.763179 6.106160 2.222070 3.376138 3.636852 37 H 2.427018 9.159376 7.700164 5.217715 5.082370 38 H 4.400674 10.878072 8.835819 7.160644 7.043085 39 H 6.755097 12.870676 10.485866 9.439297 9.310281 40 H 7.151641 11.626964 8.228161 9.036727 8.976517 41 H 4.957027 9.343472 5.957494 6.588314 6.562552 42 H 4.938740 6.226396 2.342625 3.304120 4.063138 43 H 3.917392 6.719472 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947770 6.041540 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376363 15 C 4.504426 3.317529 2.957899 4.649028 12.061808 16 C 4.476997 3.855667 3.561108 5.577345 12.911170 17 C 5.187079 4.483641 4.554393 6.619285 13.696533 18 C 5.901950 4.717994 5.056896 6.860351 13.665543 19 C 5.868064 4.241349 4.606465 6.137779 12.895848 20 C 5.216096 3.514284 3.595375 5.044396 12.109374 21 C 5.781465 4.612809 3.777048 2.381881 9.932438 22 C 6.754164 5.852234 4.859293 1.339294 8.902307 23 C 8.479321 7.989643 6.829192 2.306809 7.773883 24 C 8.883825 8.036631 7.014011 1.343305 6.862384 25 C 10.305277 9.342759 8.376040 2.437984 5.390761 26 C 11.301016 10.507940 9.461373 3.719366 4.831937 27 C 12.619373 11.728799 10.727927 4.859968 3.508612 28 C 13.029111 11.914294 11.030203 5.061411 2.592648 29 C 12.182069 10.905503 10.120228 4.214062 3.512404 30 C 10.813329 9.585280 8.770163 2.828961 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275761 4.200815 3.671066 5.784936 13.146258 35 H 6.749063 5.627291 6.073853 7.770423 14.311127 36 H 6.292050 4.771854 4.192077 2.556544 9.723477 37 H 9.196836 8.887374 7.675362 3.343945 7.714780 38 H 11.146172 10.566522 9.434399 4.079141 5.631119 39 H 13.416757 12.633443 11.584849 5.824416 3.488199 40 H 12.680706 11.251045 10.571925 4.851564 3.494553 41 H 10.218589 8.838954 8.129027 2.462084 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998211 43 H 3.981588 3.228274 2.077854 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786507 2.563318 1.569671 0.000000 16 C 4.349477 3.974873 3.590000 2.570494 1.398616 17 C 4.852370 4.977796 4.738030 3.845556 2.404651 18 C 5.263290 5.746327 5.127820 4.377002 2.807340 19 C 5.082882 5.567541 4.436907 3.847903 2.401389 20 C 4.553318 4.669786 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840189 7.194201 5.649272 4.742800 5.854503 24 C 9.038711 7.618483 5.694214 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164719 7.039641 26 C 11.508792 10.011498 8.130572 7.303069 8.254298 27 C 12.773661 11.333845 9.365192 8.560967 9.447636 28 C 13.039953 11.775558 9.625854 8.842439 9.595825 29 C 12.078744 10.970454 8.706344 7.933860 8.578616 30 C 10.736490 9.600636 7.366320 6.560864 7.248896 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179275 34 H 4.478512 3.729190 3.815794 2.793323 2.177989 35 H 6.068284 6.714525 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672158 37 H 9.665775 7.911987 6.561905 5.689039 6.816002 38 H 11.480681 9.845230 8.172892 7.352311 8.397539 39 H 13.641140 12.118593 10.245659 9.450735 10.382699 40 H 12.469254 11.511250 9.158709 8.425349 8.946053 41 H 10.031257 9.057146 6.730562 5.944528 6.506393 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442495 7.632135 8.228898 7.774984 6.664255 24 C 6.548164 7.632992 7.998587 7.380335 6.304188 25 C 7.851426 8.846638 9.090261 8.413621 7.413068 26 C 8.978861 10.009544 10.345626 9.736239 8.728359 27 C 10.202259 11.169831 11.413856 10.762471 9.809605 28 C 10.435854 11.302313 11.375265 10.634155 9.760377 29 C 9.489365 10.292306 10.251321 9.441758 8.608132 30 C 8.164102 9.024956 9.053550 8.260671 7.359591 31 C 11.794872 12.613095 12.623882 11.864682 11.042346 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300691 5.445792 6.360833 6.231848 5.252542 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870248 4.860889 3.898345 2.685682 37 H 7.298220 8.491861 9.167371 8.784960 7.691971 38 H 9.027736 10.126643 10.601095 10.077150 9.028338 39 H 11.087259 12.078710 12.382743 11.772468 10.809134 40 H 9.901428 10.606610 10.424720 9.554262 8.809720 41 H 7.492136 8.285493 8.201133 7.337166 6.473081 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456111 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032890 4.736464 3.022577 2.510103 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798116 29 C 6.472065 5.546778 4.968495 3.758872 2.422725 30 C 5.106520 4.161944 3.791735 2.479570 1.402130 31 C 8.800405 7.748985 6.625205 5.699867 4.228240 32 H 6.612634 7.825941 9.878576 10.032362 11.374396 33 H 4.663704 5.293825 6.643470 7.240344 8.685827 34 H 3.877742 4.602081 6.253336 6.588728 7.958012 35 H 6.017130 7.071348 9.156686 8.892017 9.919581 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940986 38 H 6.218790 4.854340 2.718670 2.747687 2.166441 39 H 8.166395 6.883479 5.063477 4.656518 3.406753 40 H 6.950461 6.186648 5.913622 4.627111 3.406978 41 H 4.470585 3.766928 4.062402 2.666906 2.147770 42 H 2.704138 3.906509 6.124159 5.929365 7.120867 43 H 2.774187 3.498325 5.239635 5.405993 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514308 13.762599 13.980085 12.975143 11.647379 33 H 9.541221 10.892280 11.450229 10.754911 9.385344 34 H 8.971563 10.251245 10.625564 9.791830 8.445681 35 H 11.171011 12.191450 12.097576 10.956760 9.815659 36 H 6.257592 7.326762 7.313276 6.217126 4.919637 37 H 2.892041 4.225764 5.273537 5.307093 4.315972 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324155 9.472593 9.582961 8.562402 7.277349 43 H 7.728073 8.977321 9.336689 8.525116 7.200915 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012120 5.209476 3.830231 0.000000 35 H 13.301379 6.175069 7.350077 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513848 5.832922 37 H 6.606122 10.719554 7.255995 7.000369 10.079059 38 H 4.579980 12.516311 9.271171 8.890900 11.457001 39 H 2.671917 14.649300 11.611416 11.068559 13.161869 40 H 2.675443 13.315223 11.382898 10.304671 11.070482 41 H 4.598915 10.896475 8.953164 7.887398 8.949872 42 H 10.904929 4.580618 3.836627 4.519503 6.150283 43 H 10.710536 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615573 2.222862 0.000000 39 H 8.329436 4.670697 2.453709 0.000000 40 H 6.537858 6.331847 4.959729 4.303583 0.000000 41 H 4.106016 4.796385 4.300207 4.959094 2.481745 42 H 2.686454 7.100299 8.496067 10.405588 8.899043 43 H 3.321996 6.072246 7.688435 9.799445 9.056349 41 42 43 41 H 0.000000 42 H 6.536838 0.000000 43 H 6.686767 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437519358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000057 -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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2528 1784. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000400 -0.000000051 -0.000000041 2 9 -0.000000784 -0.000000190 0.000000404 3 9 -0.000000593 0.000000130 -0.000000081 4 8 -0.000000160 0.000000028 -0.000000103 5 1 0.000000008 -0.000000005 0.000000044 6 7 -0.000000624 0.000000399 -0.000000433 7 7 -0.000000761 0.000000378 -0.000000450 8 7 -0.000000486 0.000000336 -0.000000323 9 7 0.000000276 -0.000000092 0.000000022 10 7 0.000001172 -0.000000394 0.000000386 11 6 -0.000000789 0.000000485 -0.000000475 12 6 -0.000000417 0.000000366 -0.000000501 13 6 -0.000000294 0.000000273 -0.000000337 14 6 -0.000000163 0.000000159 -0.000000107 15 6 -0.000000483 0.000000079 0.000000070 16 6 -0.000000584 -0.000000052 0.000000101 17 6 -0.000000800 -0.000000232 0.000000217 18 6 -0.000000917 -0.000000141 0.000000286 19 6 -0.000000796 -0.000000003 0.000000225 20 6 -0.000000757 0.000000013 0.000000012 21 6 -0.000000115 0.000000012 -0.000000063 22 6 0.000000150 0.000000077 -0.000000006 23 6 0.000000610 -0.000000065 0.000000055 24 6 0.000000492 -0.000000105 0.000000053 25 6 0.000000677 -0.000000177 0.000000150 26 6 0.000000943 -0.000000208 0.000000129 27 6 0.000001091 -0.000000283 0.000000232 28 6 0.000000930 -0.000000287 0.000000259 29 6 0.000000644 -0.000000229 0.000000199 30 6 0.000000526 -0.000000189 0.000000187 31 6 0.000001083 -0.000000350 0.000000301 32 1 -0.000001012 0.000000471 -0.000000477 33 1 -0.000000226 0.000000379 -0.000000431 34 1 -0.000000411 -0.000000046 0.000000136 35 1 -0.000001099 -0.000000217 0.000000407 36 1 -0.000000187 0.000000053 -0.000000065 37 1 0.000000816 -0.000000112 0.000000042 38 1 0.000001049 -0.000000170 0.000000121 39 1 0.000001282 -0.000000282 0.000000216 40 1 0.000000555 -0.000000279 0.000000275 41 1 0.000000310 -0.000000168 0.000000169 42 1 -0.000000404 0.000000320 -0.000000363 43 1 -0.000000155 0.000000369 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000026 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= -2.27D-11 DEPred=-7.00D-12 R= 3.25D+00 Trust test= 3.25D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00346 0.00415 0.00491 0.00884 Eigenvalues --- 0.01242 0.01506 0.01532 0.01711 0.01786 Eigenvalues --- 0.01816 0.01874 0.01944 0.02019 0.02061 Eigenvalues --- 0.02063 0.02083 0.02127 0.02133 0.02166 Eigenvalues --- 0.02170 0.02177 0.02201 0.02207 0.02266 Eigenvalues --- 0.02288 0.02316 0.02393 0.02482 0.02505 Eigenvalues --- 0.02564 0.03432 0.04577 0.04697 0.04958 Eigenvalues --- 0.05516 0.06174 0.06411 0.07251 0.07415 Eigenvalues --- 0.07874 0.08222 0.09457 0.12567 0.12897 Eigenvalues --- 0.15543 0.15567 0.15793 0.15938 0.15973 Eigenvalues --- 0.15992 0.16003 0.16007 0.16023 0.16111 Eigenvalues --- 0.16207 0.16645 0.19049 0.20506 0.22043 Eigenvalues --- 0.22560 0.22919 0.23237 0.23411 0.23690 Eigenvalues --- 0.23893 0.24331 0.24464 0.24751 0.24906 Eigenvalues --- 0.25079 0.25152 0.25449 0.25829 0.26000 Eigenvalues --- 0.27102 0.28345 0.31950 0.33332 0.34067 Eigenvalues --- 0.34439 0.34610 0.34953 0.35207 0.35318 Eigenvalues --- 0.35358 0.35380 0.35456 0.35551 0.35679 Eigenvalues --- 0.35842 0.35911 0.36364 0.36590 0.39597 Eigenvalues --- 0.40193 0.40614 0.40992 0.41734 0.42383 Eigenvalues --- 0.43254 0.43707 0.44535 0.45339 0.45565 Eigenvalues --- 0.46193 0.46499 0.46656 0.46980 0.48910 Eigenvalues --- 0.49336 0.50957 0.51537 0.52050 0.52139 Eigenvalues --- 0.53304 0.53933 0.54533 0.55663 0.56599 Eigenvalues --- 0.59878 0.65711 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.49384604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.36759 0.63241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 -0.00000 0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 0.00000 2.57862 R5 1.82672 -0.00000 -0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 -0.00000 0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 -0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 -0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 -0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 0.00000 2.63792 R25 2.62267 -0.00000 -0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 -0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 -0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 -0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 0.00000 2.05018 R33 2.64175 -0.00000 -0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 -0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 -0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 -0.00000 0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 A1 1.55383 -0.00000 -0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A5 1.91508 -0.00000 -0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 -0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 -0.00000 0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 -0.00000 0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 -0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 -0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 -0.00000 0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 -0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 -0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 -0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 -0.00000 0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 -0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 -0.00000 0.00000 2.09231 A28 2.12104 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 -0.00000 0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 -0.00000 0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 -0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 -0.00000 -0.00000 -0.00000 2.06604 A41 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0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 0.00000 2.07013 A61 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 -0.00000 0.00000 -0.00000 2.09625 A67 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 -0.00000 0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 -0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 -0.00000 -0.00000 -0.00000 3.08540 D3 -0.00146 0.00000 -0.00000 0.00000 -0.00000 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-2.40492 -0.00000 -0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 -0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 -0.00000 -0.00000 -0.00000 2.85436 D25 0.77765 -0.00000 -0.00000 -0.00000 -0.00000 0.77764 D26 0.01057 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 -0.00000 -0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 -0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 -0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 -0.00000 0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 -0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 -0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 -0.00000 0.00000 -0.00000 -0.92958 D36 -0.97043 0.00000 -0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 -0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 -0.00000 0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18650 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 -0.00000 0.00000 0.10777 D46 -3.02125 0.00000 0.00000 -0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 -0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 -0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 0.00000 0.06236 D56 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 -0.00000 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3.13774 D77 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12335 D78 0.00647 0.00000 0.00000 -0.00000 0.00000 0.00647 D79 -3.06468 0.00000 0.00004 -0.00000 0.00004 -3.06464 D80 0.07636 0.00000 0.00004 -0.00000 0.00004 0.07640 D81 0.08927 0.00000 0.00004 0.00000 0.00004 0.08931 D82 -3.05289 0.00000 0.00004 0.00000 0.00004 -3.05284 D83 -3.13877 -0.00000 0.00000 -0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 -0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D86 -3.13118 0.00000 0.00000 -0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 -0.00000 0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00306 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 -0.00000 0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 -0.00000 0.00000 -0.00000 3.13343 D94 -0.00569 -0.00000 -0.00000 0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.250922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185020 5.343645 7.723418 2 9 0 -0.334117 7.422706 1.451701 3 9 0 2.955960 10.171521 4.811724 4 8 0 2.720123 5.928159 5.038283 5 1 0 1.770441 5.750527 5.006994 6 7 0 5.167102 6.083879 1.617364 7 7 0 4.921043 8.146135 2.518986 8 7 0 4.750318 7.190796 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168821 15.948854 11 6 0 5.168073 7.431327 1.436419 12 6 0 4.896398 5.971338 2.903401 13 6 0 4.418110 7.541571 4.817748 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016691 8.106828 4.121853 16 6 0 1.203528 7.406192 3.225192 17 6 0 0.442691 8.112279 2.303931 18 6 0 0.410091 9.510517 2.297119 19 6 0 1.250239 10.170815 3.163115 20 6 0 2.055327 9.499668 4.037473 21 6 0 2.567859 7.838285 6.474456 22 6 0 2.204850 7.114838 7.599079 23 6 0 1.744938 5.491776 9.352806 24 6 0 1.633886 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085439 6.428452 12.149889 27 6 0 0.734265 6.901976 13.404182 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736430 9.169573 12.537558 30 6 0 1.087129 8.685722 11.287550 31 6 0 0.194523 8.770005 14.897420 32 1 0 5.362263 7.900689 0.481599 33 1 0 4.796897 5.055716 3.467990 34 1 0 1.194183 6.323784 3.179585 35 1 0 -0.316579 10.017952 1.664579 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578747 4.609836 9.955990 38 1 0 1.225304 5.360691 12.018134 39 1 0 0.598284 6.214080 14.231563 40 1 0 0.599376 10.233990 12.694958 41 1 0 1.227938 9.367157 10.456082 42 1 0 4.677158 8.589134 4.958065 43 1 0 5.001284 6.923789 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664213 5.639317 4.208876 4.810199 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592303 11.725909 11.615013 11 C 7.265218 5.502218 4.877991 4.607103 5.207495 12 C 5.565801 5.618914 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395142 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286633 26 C 4.688233 10.837661 8.447371 7.314193 7.207618 27 C 6.066643 12.011427 9.458128 8.653335 8.538867 28 C 6.771053 12.215347 9.308769 9.142209 9.043040 29 C 6.317601 11.273590 8.100538 8.407194 8.334773 30 C 5.007782 10.017937 6.901917 7.023116 6.966180 31 C 8.195628 13.523388 10.550405 10.566803 10.460463 32 H 8.311276 5.798131 5.449491 5.624513 6.164705 33 H 5.001347 5.999614 5.600547 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159379 7.700164 5.217716 5.082370 38 H 4.400674 10.878106 8.835813 7.160644 7.043098 39 H 6.755097 12.870703 10.485864 9.439297 9.310290 40 H 7.151640 11.626932 8.228170 9.036726 8.976504 41 H 4.957026 9.343435 5.957503 6.588313 6.562536 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917389 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187084 4.483641 4.554395 6.619285 13.696532 18 C 5.901954 4.717993 5.056897 6.860351 13.665543 19 C 5.868067 4.241349 4.606466 6.137780 12.895850 20 C 5.216099 3.514284 3.595376 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390761 26 C 11.301007 10.507930 9.461362 3.719365 4.831937 27 C 12.619366 11.728791 10.727918 4.859967 3.508612 28 C 13.029111 11.914295 11.030204 5.061412 2.592648 29 C 12.182076 10.905513 10.120237 4.214064 3.512404 30 C 10.813337 9.585290 8.770172 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275766 4.200814 3.671068 5.784935 13.146255 35 H 6.749067 5.627290 6.073855 7.770423 14.311126 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887372 7.675360 3.343944 7.714777 38 H 11.146155 10.566504 9.434379 4.079138 5.631119 39 H 13.416745 12.633430 11.584835 5.824414 3.488199 40 H 12.680719 11.251061 10.571941 4.851566 3.494553 41 H 10.218603 8.838972 8.129046 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194199 5.649270 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164720 7.039641 26 C 11.508784 10.011488 8.130560 7.303067 8.254304 27 C 12.773654 11.333836 9.365182 8.560965 9.447640 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078752 10.970461 8.706355 7.933862 8.578611 30 C 10.736498 9.600644 7.366332 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816003 38 H 11.480665 9.845211 8.172870 7.352307 8.397548 39 H 13.641128 12.118579 10.245643 9.450733 10.382707 40 H 12.469268 11.511264 9.158728 8.425352 8.946046 41 H 10.031273 9.057162 6.730585 5.944532 6.506383 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442497 7.632137 8.228901 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978871 10.009559 10.345641 9.736249 8.728364 27 C 10.202268 11.169844 11.413869 10.762481 9.809610 28 C 10.435853 11.302312 11.375265 10.634157 9.760378 29 C 9.489354 10.292291 10.251308 9.441751 8.608129 30 C 8.164090 9.024940 9.053536 8.260663 7.359588 31 C 11.794871 12.613094 12.623882 11.864684 11.042348 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300696 5.445798 6.360838 6.231851 5.252545 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491863 9.167373 8.784962 7.691972 38 H 9.027756 10.126670 10.601120 10.077166 9.028345 39 H 11.087274 12.078731 12.382764 11.772482 10.809141 40 H 9.901410 10.606585 10.424697 9.554248 8.809715 41 H 7.492113 8.285463 8.201103 7.337147 6.473073 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968493 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293825 6.643468 7.240343 8.685825 34 H 3.877741 4.602080 6.253337 6.588728 7.958012 35 H 6.017129 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718672 2.747686 2.166441 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406978 41 H 4.470591 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929364 7.120867 43 H 2.774187 3.498324 5.239632 5.405990 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514300 13.762592 13.980086 12.975151 11.647387 33 H 9.541210 10.892271 11.450228 10.754918 9.385352 34 H 8.971573 10.251254 10.625562 9.791818 8.445668 35 H 11.171029 12.191466 12.097576 10.956744 9.815641 36 H 6.257589 7.326760 7.313277 6.217131 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315968 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324142 9.472582 9.582962 8.562416 7.277364 43 H 7.728055 8.977306 9.336688 8.525130 7.200930 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830238 0.000000 35 H 13.301379 6.175070 7.350082 4.269019 0.000000 36 H 8.629440 6.802324 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255994 7.000370 10.079061 38 H 4.579980 12.516296 9.271151 8.890920 11.457032 39 H 2.671917 14.649288 11.611402 11.068574 13.161895 40 H 2.675443 13.315237 11.382910 10.304651 11.070452 41 H 4.598915 10.896490 8.953179 7.887374 8.949837 42 H 10.904931 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615566 2.222868 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537866 6.331842 4.959730 4.303584 0.000000 41 H 4.106026 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496042 10.405569 8.899067 43 H 3.321997 6.072243 7.688401 9.799421 9.056374 41 42 43 41 H 0.000000 42 H 6.536867 0.000000 43 H 6.686798 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436884465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1702 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2156 428. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000000005 -0.000000039 2 9 -0.000000811 -0.000000217 0.000000373 3 9 -0.000000651 0.000000101 -0.000000106 4 8 -0.000000093 0.000000091 -0.000000107 5 1 -0.000000067 -0.000000019 0.000000033 6 7 -0.000000625 0.000000427 -0.000000473 7 7 -0.000000733 0.000000390 -0.000000410 8 7 -0.000000475 0.000000346 -0.000000395 9 7 0.000000270 -0.000000057 0.000000025 10 7 0.000001183 -0.000000395 0.000000371 11 6 -0.000000811 0.000000437 -0.000000462 12 6 -0.000000418 0.000000385 -0.000000439 13 6 -0.000000308 0.000000302 -0.000000339 14 6 -0.000000240 0.000000116 -0.000000103 15 6 -0.000000490 0.000000053 0.000000022 16 6 -0.000000529 -0.000000061 0.000000154 17 6 -0.000000767 -0.000000157 0.000000261 18 6 -0.000000927 -0.000000133 0.000000293 19 6 -0.000000854 -0.000000053 0.000000196 20 6 -0.000000639 0.000000036 0.000000058 21 6 -0.000000099 0.000000056 -0.000000049 22 6 0.000000166 0.000000004 -0.000000028 23 6 0.000000620 -0.000000096 0.000000027 24 6 0.000000514 -0.000000096 0.000000079 25 6 0.000000664 -0.000000159 0.000000132 26 6 0.000000928 -0.000000206 0.000000162 27 6 0.000001059 -0.000000229 0.000000220 28 6 0.000000930 -0.000000279 0.000000266 29 6 0.000000663 -0.000000269 0.000000265 30 6 0.000000531 -0.000000179 0.000000192 31 6 0.000001088 -0.000000370 0.000000260 32 1 -0.000001011 0.000000470 -0.000000481 33 1 -0.000000223 0.000000363 -0.000000437 34 1 -0.000000417 -0.000000061 0.000000127 35 1 -0.000001088 -0.000000214 0.000000406 36 1 -0.000000202 0.000000042 -0.000000047 37 1 0.000000812 -0.000000122 0.000000053 38 1 0.000001038 -0.000000190 0.000000108 39 1 0.000001274 -0.000000289 0.000000209 40 1 0.000000568 -0.000000277 0.000000271 41 1 0.000000329 -0.000000162 0.000000165 42 1 -0.000000415 0.000000319 -0.000000368 43 1 -0.000000135 0.000000357 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000448 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 0.000000007 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= 3.50D-11 DEPred=-1.25D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00338 0.00415 0.00491 0.00892 Eigenvalues --- 0.01247 0.01506 0.01531 0.01712 0.01786 Eigenvalues --- 0.01817 0.01868 0.01962 0.02020 0.02062 Eigenvalues --- 0.02064 0.02075 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02246 Eigenvalues --- 0.02288 0.02316 0.02394 0.02482 0.02505 Eigenvalues --- 0.02567 0.03428 0.04582 0.04697 0.04959 Eigenvalues --- 0.05516 0.06179 0.06420 0.07255 0.07420 Eigenvalues --- 0.07875 0.08225 0.09466 0.12583 0.12890 Eigenvalues --- 0.15549 0.15566 0.15810 0.15940 0.15976 Eigenvalues --- 0.15991 0.16003 0.16007 0.16026 0.16114 Eigenvalues --- 0.16206 0.16617 0.19049 0.20560 0.22044 Eigenvalues --- 0.22553 0.22929 0.23253 0.23406 0.23690 Eigenvalues --- 0.23893 0.24332 0.24464 0.24760 0.24907 Eigenvalues --- 0.25079 0.25151 0.25452 0.25829 0.25997 Eigenvalues --- 0.27131 0.28352 0.31940 0.33342 0.34097 Eigenvalues --- 0.34446 0.34611 0.34952 0.35208 0.35317 Eigenvalues --- 0.35358 0.35382 0.35455 0.35551 0.35685 Eigenvalues --- 0.35843 0.35911 0.36400 0.36585 0.39628 Eigenvalues --- 0.40205 0.40646 0.41015 0.41741 0.42383 Eigenvalues --- 0.43241 0.43710 0.44558 0.45342 0.45555 Eigenvalues --- 0.46184 0.46495 0.46659 0.46969 0.48913 Eigenvalues --- 0.49343 0.50914 0.51564 0.52042 0.52140 Eigenvalues --- 0.53330 0.53970 0.54557 0.55682 0.56608 Eigenvalues --- 0.59893 0.65773 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.64932570D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.26958110D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13073 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89544 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09504 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D78 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06464 -0.00000 0.00000 -0.00000 -0.00000 -3.06464 D80 0.07640 -0.00000 0.00000 -0.00000 -0.00000 0.07639 D81 0.08931 -0.00000 0.00000 -0.00000 -0.00000 0.08931 D82 -3.05284 -0.00000 0.00000 -0.00000 -0.00000 -3.05285 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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 0.000002 0.000004 YES Predicted change in Energy=-4.027624D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185021 5.343645 7.723419 2 9 0 -0.334117 7.422704 1.451702 3 9 0 2.955959 10.171521 4.811724 4 8 0 2.720124 5.928159 5.038284 5 1 0 1.770442 5.750526 5.006995 6 7 0 5.167102 6.083881 1.617364 7 7 0 4.921043 8.146136 2.518985 8 7 0 4.750318 7.190797 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168821 15.948854 11 6 0 5.168073 7.431328 1.436418 12 6 0 4.896399 5.971339 2.903401 13 6 0 4.418110 7.541571 4.817748 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016691 8.106828 4.121853 16 6 0 1.203528 7.406191 3.225192 17 6 0 0.442691 8.112277 2.303932 18 6 0 0.410090 9.510515 2.297119 19 6 0 1.250238 10.170814 3.163115 20 6 0 2.055326 9.499668 4.037473 21 6 0 2.567859 7.838285 6.474456 22 6 0 2.204851 7.114838 7.599079 23 6 0 1.744939 5.491776 9.352806 24 6 0 1.633886 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085435 6.428452 12.149888 27 6 0 0.734260 6.901976 13.404181 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736434 9.169574 12.537558 30 6 0 1.087134 8.685722 11.287551 31 6 0 0.194523 8.770005 14.897420 32 1 0 5.362263 7.900691 0.481599 33 1 0 4.796898 5.055717 3.467990 34 1 0 1.194184 6.323783 3.179585 35 1 0 -0.316580 10.017950 1.664579 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578749 4.609836 9.955991 38 1 0 1.225296 5.360691 12.018132 39 1 0 0.598276 6.214080 14.231561 40 1 0 0.599384 10.233991 12.694960 41 1 0 1.227946 9.367158 10.456084 42 1 0 4.677158 8.589135 4.958064 43 1 0 5.001284 6.923790 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664213 5.639317 4.208877 4.810200 7 N 6.513517 5.411022 3.635986 4.013767 4.674978 8 N 5.307062 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635490 4.766102 4.205658 4.230723 10 N 9.354797 14.603802 11.592303 11.725909 11.615013 11 C 7.265218 5.502218 4.877991 4.607104 5.207495 12 C 5.565801 5.618913 5.004851 3.048895 3.774317 13 C 4.273229 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175375 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706098 3.604335 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395142 6.632346 4.444831 4.353583 24 C 2.561577 8.533298 6.093214 4.903706 4.851042 25 C 3.994580 9.756602 7.090988 6.362629 6.286633 26 C 4.688233 10.837659 8.447371 7.314193 7.207617 27 C 6.066643 12.011426 9.458128 8.653335 8.538867 28 C 6.771053 12.215347 9.308769 9.142209 9.043040 29 C 6.317601 11.273591 8.100538 8.407194 8.334774 30 C 5.007782 10.017939 6.901916 7.023116 6.966181 31 C 8.195628 13.523388 10.550405 10.566802 10.460463 32 H 8.311276 5.798131 5.449491 5.624514 6.164705 33 H 5.001348 5.999613 5.600547 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217716 5.082370 38 H 4.400674 10.878103 8.835814 7.160644 7.043096 39 H 6.755097 12.870700 10.485864 9.439297 9.310289 40 H 7.151640 11.626935 8.228169 9.036726 8.976505 41 H 4.957027 9.343438 5.957502 6.588313 6.562538 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917389 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187083 4.483641 4.554395 6.619285 13.696532 18 C 5.901954 4.717993 5.056897 6.860351 13.665543 19 C 5.868066 4.241348 4.606465 6.137780 12.895849 20 C 5.216098 3.514283 3.595375 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989642 6.829191 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390761 26 C 11.301009 10.507931 9.461364 3.719365 4.831937 27 C 12.619367 11.728792 10.727919 4.859967 3.508612 28 C 13.029111 11.914295 11.030204 5.061411 2.592648 29 C 12.182076 10.905512 10.120236 4.214064 3.512404 30 C 10.813336 9.585289 8.770172 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275765 4.200815 3.671068 5.784935 13.146255 35 H 6.749067 5.627290 6.073854 7.770423 14.311126 36 H 6.292050 4.771854 4.192077 2.556544 9.723479 37 H 9.196835 8.887373 7.675361 3.343944 7.714778 38 H 11.146157 10.566506 9.434381 4.079139 5.631119 39 H 13.416746 12.633431 11.584837 5.824414 3.488199 40 H 12.680718 11.251059 10.571939 4.851566 3.494553 41 H 10.218602 8.838970 8.129044 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570559 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195124 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746330 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553318 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649271 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767733 25 C 10.400502 9.042900 7.011557 6.164720 7.039641 26 C 11.508785 10.011489 8.130562 7.303067 8.254303 27 C 12.773654 11.333837 9.365183 8.560965 9.447640 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078751 10.970461 8.706354 7.933862 8.578612 30 C 10.736498 9.600643 7.366331 6.560866 7.248891 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815795 2.793323 2.177989 35 H 6.068285 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665773 7.911985 6.561904 5.689039 6.816003 38 H 11.480666 9.845213 8.172872 7.352307 8.397547 39 H 13.641129 12.118580 10.245645 9.450733 10.382706 40 H 12.469266 11.511263 9.158726 8.425352 8.946046 41 H 10.031271 9.057160 6.730583 5.944532 6.506383 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442497 7.632137 8.228901 7.774986 6.664256 24 C 6.548164 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978870 10.009558 10.345639 9.736248 8.728364 27 C 10.202267 11.169842 11.413868 10.762480 9.809609 28 C 10.435853 11.302312 11.375265 10.634157 9.760378 29 C 9.489355 10.292292 10.251309 9.441751 8.608129 30 C 8.164091 9.024941 9.053537 8.260664 7.359588 31 C 11.794871 12.613094 12.623882 11.864683 11.042347 32 H 5.006687 5.250510 5.514678 5.408580 5.112416 33 H 4.300696 5.445797 6.360837 6.231851 5.252545 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298221 8.491862 9.167373 8.784962 7.691972 38 H 9.027754 10.126667 10.601118 10.077164 9.028344 39 H 11.087272 12.078729 12.382762 11.772480 10.809140 40 H 9.901411 10.606587 10.424699 9.554249 8.809715 41 H 7.492114 8.285465 8.201106 7.337149 6.473073 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293826 6.643468 7.240343 8.685826 34 H 3.877741 4.602080 6.253337 6.588728 7.958012 35 H 6.017129 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718672 2.747686 2.166441 39 H 8.166393 6.883477 5.063478 4.656517 3.406753 40 H 6.950465 6.186650 5.913620 4.627111 3.406978 41 H 4.470590 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929364 7.120867 43 H 2.774187 3.498324 5.239632 5.405990 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514300 13.762593 13.980086 12.975150 11.647386 33 H 9.541211 10.892272 11.450229 10.754918 9.385352 34 H 8.971572 10.251253 10.625562 9.791819 8.445669 35 H 11.171027 12.191465 12.097575 10.956745 9.815642 36 H 6.257589 7.326761 7.313277 6.217130 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315969 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324143 9.472583 9.582962 8.562415 7.277363 43 H 7.728057 8.977308 9.336689 8.525129 7.200929 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012117 5.209477 3.830237 0.000000 35 H 13.301378 6.175070 7.350082 4.269019 0.000000 36 H 8.629440 6.802323 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255994 7.000369 10.079061 38 H 4.579980 12.516297 9.271154 8.890918 11.457029 39 H 2.671917 14.649290 11.611404 11.068573 13.161893 40 H 2.675443 13.315236 11.382909 10.304653 11.070455 41 H 4.598915 10.896488 8.953178 7.887376 8.949840 42 H 10.904931 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615567 2.222867 0.000000 39 H 8.329433 4.670699 2.453710 0.000000 40 H 6.537865 6.331842 4.959730 4.303583 0.000000 41 H 4.106025 4.796381 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496044 10.405571 8.899064 43 H 3.321997 6.072243 7.688404 9.799424 9.056372 41 42 43 41 H 0.000000 42 H 6.536865 0.000000 43 H 6.686795 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437069430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2085 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1355. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000000016 -0.000000036 2 9 -0.000000801 -0.000000209 0.000000385 3 9 -0.000000600 0.000000142 -0.000000066 4 8 -0.000000088 0.000000093 -0.000000106 5 1 -0.000000071 -0.000000020 0.000000033 6 7 -0.000000627 0.000000429 -0.000000485 7 7 -0.000000729 0.000000380 -0.000000412 8 7 -0.000000480 0.000000361 -0.000000399 9 7 0.000000264 -0.000000060 0.000000049 10 7 0.000001185 -0.000000399 0.000000363 11 6 -0.000000811 0.000000441 -0.000000454 12 6 -0.000000412 0.000000383 -0.000000434 13 6 -0.000000315 0.000000291 -0.000000346 14 6 -0.000000233 0.000000124 -0.000000128 15 6 -0.000000489 -0.000000011 0.000000028 16 6 -0.000000542 -0.000000049 0.000000136 17 6 -0.000000751 -0.000000118 0.000000275 18 6 -0.000000923 -0.000000156 0.000000299 19 6 -0.000000902 -0.000000049 0.000000141 20 6 -0.000000676 0.000000014 0.000000043 21 6 -0.000000093 0.000000047 -0.000000068 22 6 0.000000156 -0.000000004 -0.000000001 23 6 0.000000617 -0.000000088 0.000000033 24 6 0.000000518 -0.000000099 0.000000067 25 6 0.000000665 -0.000000170 0.000000134 26 6 0.000000935 -0.000000207 0.000000142 27 6 0.000001072 -0.000000277 0.000000204 28 6 0.000000934 -0.000000290 0.000000253 29 6 0.000000665 -0.000000239 0.000000228 30 6 0.000000535 -0.000000191 0.000000169 31 6 0.000001064 -0.000000336 0.000000343 32 1 -0.000001012 0.000000469 -0.000000481 33 1 -0.000000224 0.000000357 -0.000000434 34 1 -0.000000416 -0.000000056 0.000000131 35 1 -0.000001074 -0.000000222 0.000000419 36 1 -0.000000202 0.000000061 -0.000000043 37 1 0.000000814 -0.000000112 0.000000045 38 1 0.000001041 -0.000000181 0.000000111 39 1 0.000001276 -0.000000292 0.000000221 40 1 0.000000561 -0.000000263 0.000000276 41 1 0.000000324 -0.000000162 0.000000166 42 1 -0.000000412 0.000000327 -0.000000366 43 1 -0.000000135 0.000000355 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000448 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 0.000000007 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 Trust test= 0.00D+00 RLast= 8.24D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00347 0.00416 0.00491 0.00886 Eigenvalues --- 0.01244 0.01505 0.01532 0.01711 0.01786 Eigenvalues --- 0.01816 0.01870 0.01951 0.02019 0.02061 Eigenvalues --- 0.02063 0.02079 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02252 Eigenvalues --- 0.02288 0.02316 0.02395 0.02482 0.02505 Eigenvalues --- 0.02564 0.03432 0.04582 0.04699 0.04959 Eigenvalues --- 0.05516 0.06190 0.06413 0.07256 0.07420 Eigenvalues --- 0.07875 0.08221 0.09462 0.12570 0.12899 Eigenvalues --- 0.15544 0.15567 0.15800 0.15937 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16025 0.16112 Eigenvalues --- 0.16207 0.16634 0.19053 0.20546 0.22043 Eigenvalues --- 0.22556 0.22923 0.23246 0.23401 0.23690 Eigenvalues --- 0.23893 0.24333 0.24470 0.24754 0.24906 Eigenvalues --- 0.25079 0.25150 0.25455 0.25829 0.26005 Eigenvalues --- 0.27122 0.28360 0.31941 0.33344 0.34080 Eigenvalues --- 0.34443 0.34612 0.34954 0.35208 0.35317 Eigenvalues --- 0.35358 0.35383 0.35455 0.35552 0.35685 Eigenvalues --- 0.35844 0.35911 0.36385 0.36585 0.39631 Eigenvalues --- 0.40237 0.40658 0.40999 0.41745 0.42385 Eigenvalues --- 0.43260 0.43699 0.44550 0.45339 0.45564 Eigenvalues --- 0.46190 0.46492 0.46658 0.46968 0.48914 Eigenvalues --- 0.49358 0.50917 0.51567 0.52094 0.52151 Eigenvalues --- 0.53325 0.53964 0.54546 0.55695 0.56611 Eigenvalues --- 0.59885 0.65749 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-7.02727175D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.22089907D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 -0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 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2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06464 0.00000 0.00000 0.00002 0.00002 -3.06462 D80 0.07639 0.00000 0.00000 0.00002 0.00002 0.07642 D81 0.08931 0.00000 0.00000 0.00003 0.00003 0.08933 D82 -3.05285 0.00000 0.00000 0.00003 0.00003 -3.05282 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.762060D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185014 5.343645 7.723417 2 9 0 -0.334116 7.422717 1.451698 3 9 0 2.955966 10.171521 4.811726 4 8 0 2.720117 5.928160 5.038282 5 1 0 1.770435 5.750530 5.006993 6 7 0 5.167100 6.083873 1.617366 7 7 0 4.921046 8.146129 2.518987 8 7 0 4.750317 7.190791 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948855 11 6 0 5.168075 7.431321 1.436420 12 6 0 4.896395 5.971332 2.903402 13 6 0 4.418109 7.541566 4.817749 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016692 8.106831 4.121853 16 6 0 1.203528 7.406197 3.225190 17 6 0 0.442694 8.112287 2.303929 18 6 0 0.410097 9.510525 2.297118 19 6 0 1.250247 10.170821 3.163115 20 6 0 2.055332 9.499671 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744933 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085462 6.428454 12.149894 27 6 0 0.734287 6.901977 13.404187 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736408 9.169571 12.537553 30 6 0 1.087107 8.685720 11.287545 31 6 0 0.194524 8.770004 14.897421 32 1 0 5.362267 7.900683 0.481601 33 1 0 4.796891 5.055711 3.467991 34 1 0 1.194180 6.323789 3.179583 35 1 0 -0.316570 10.017962 1.664577 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578740 4.609837 9.955989 38 1 0 1.225346 5.360695 12.018143 39 1 0 0.598325 6.214083 14.231572 40 1 0 0.599336 10.233986 12.694950 41 1 0 1.227899 9.367154 10.456073 42 1 0 4.677160 8.589129 4.958066 43 1 0 5.001281 6.923783 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664214 5.639318 4.208876 4.810200 7 N 6.513515 5.411021 3.635987 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603805 11.592305 11.725909 11.615012 11 C 7.265217 5.502218 4.877992 4.607103 5.207495 12 C 5.565799 5.618914 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395145 6.632346 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994579 9.756605 7.090989 6.362629 6.286634 26 C 4.688232 10.837673 8.447370 7.314193 7.207621 27 C 6.066643 12.011438 9.458127 8.653335 8.538871 28 C 6.771053 12.215350 9.308770 9.142209 9.043040 29 C 6.317600 11.273584 8.100540 8.407194 8.334770 30 C 5.007781 10.017931 6.901919 7.023115 6.966177 31 C 8.195628 13.523391 10.550406 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624513 6.164705 33 H 5.001346 5.999615 5.600548 2.745900 3.465651 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159381 7.700164 5.217716 5.082370 38 H 4.400673 10.878125 8.835810 7.160644 7.043105 39 H 6.755097 12.870719 10.485862 9.439298 9.310295 40 H 7.151640 11.626920 8.228173 9.036726 8.976499 41 H 4.957026 9.343420 5.957507 6.588312 6.562530 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374306 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649029 12.061810 16 C 4.477002 3.855666 3.561110 5.577345 12.911170 17 C 5.187084 4.483640 4.554395 6.619286 13.696534 18 C 5.901955 4.717993 5.056898 6.860353 13.665546 19 C 5.868067 4.241349 4.606466 6.137781 12.895852 20 C 5.216099 3.514284 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479318 7.989640 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301002 10.507925 9.461357 3.719364 4.831937 27 C 12.619361 11.728787 10.727913 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905517 10.120241 4.214064 3.512404 30 C 10.813340 9.585294 8.770177 2.828964 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023965 34 H 4.275766 4.200814 3.671068 5.784936 13.146257 35 H 6.749068 5.627290 6.073855 7.770425 14.311130 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675359 3.343944 7.714776 38 H 11.146146 10.566495 9.434369 4.079137 5.631119 39 H 13.416738 12.633423 11.584827 5.824414 3.488199 40 H 12.680724 11.251069 10.571948 4.851567 3.494553 41 H 10.218610 8.838981 8.129055 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974878 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746332 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847904 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618480 5.694211 4.797865 5.767735 25 C 10.400502 9.042899 7.011556 6.164720 7.039642 26 C 11.508779 10.011483 8.130554 7.303066 8.254307 27 C 12.773650 11.333831 9.365177 8.560965 9.447644 28 C 13.039954 11.775557 9.625854 8.842439 9.595826 29 C 12.078756 10.970464 8.706359 7.933863 8.578610 30 C 10.736502 9.600647 7.366337 6.560868 7.248889 31 C 14.412731 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815794 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911984 6.561902 5.689039 6.816004 38 H 11.480656 9.845201 8.172858 7.352305 8.397553 39 H 13.641122 12.118571 10.245635 9.450731 10.382711 40 H 12.469274 11.511270 9.158736 8.425354 8.946043 41 H 10.031280 9.057169 6.730595 5.944535 6.506378 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288917 23 C 6.442499 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998590 7.380338 6.304190 25 C 7.851428 8.846641 9.090265 8.413625 7.413070 26 C 8.978878 10.009569 10.345650 9.736255 8.728367 27 C 10.202275 11.169852 11.413878 10.762487 9.809613 28 C 10.435855 11.302315 11.375268 10.634159 9.760379 29 C 9.489351 10.292287 10.251304 9.441749 8.608129 30 C 8.164086 9.024935 9.053531 8.260660 7.359587 31 C 11.794873 12.613096 12.623885 11.864686 11.042349 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300697 5.445799 6.360838 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298223 8.491865 9.167375 8.784964 7.691973 38 H 9.027767 10.126685 10.601134 10.077175 9.028349 39 H 11.087283 12.078744 12.382777 11.772490 10.809145 40 H 9.901403 10.606576 10.424688 9.554243 8.809713 41 H 7.492103 8.285450 8.201092 7.337140 6.473069 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663704 5.293825 6.643466 7.240341 8.685824 34 H 3.877741 4.602081 6.253339 6.588730 7.958014 35 H 6.017130 7.071349 9.156692 8.892021 9.919585 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218782 4.854335 2.718672 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062398 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498322 5.239629 5.405987 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514295 13.762589 13.980086 12.975155 11.647391 33 H 9.541204 10.892265 11.450227 10.754921 9.385355 34 H 8.971581 10.251261 10.625563 9.791815 8.445664 35 H 11.171040 12.191477 12.097579 10.956739 9.815635 36 H 6.257588 7.326759 7.313278 6.217133 4.919644 37 H 2.892042 4.225764 5.273533 5.307087 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324134 9.472576 9.582962 8.562422 7.277370 43 H 7.728044 8.977297 9.336687 8.525135 7.200937 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209477 3.830238 0.000000 35 H 13.301382 6.175070 7.350083 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719551 7.255992 7.000371 10.079064 38 H 4.579980 12.516288 9.271141 8.890932 11.457049 39 H 2.671917 14.649283 11.611394 11.068584 13.161911 40 H 2.675443 13.315244 11.382916 10.304644 11.070441 41 H 4.598915 10.896497 8.953186 7.887364 8.949823 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710535 5.131028 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615563 2.222871 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303584 0.000000 41 H 4.106030 4.796378 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496028 10.405559 8.899077 43 H 3.321997 6.072241 7.688383 9.799408 9.056385 41 42 43 41 H 0.000000 42 H 6.536881 0.000000 43 H 6.686812 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436482712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2856 1379. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 0.000000019 -0.000000028 2 9 -0.000000832 -0.000000245 0.000000346 3 9 -0.000000616 0.000000138 -0.000000064 4 8 -0.000000118 0.000000105 -0.000000103 5 1 -0.000000051 -0.000000026 0.000000028 6 7 -0.000000619 0.000000428 -0.000000493 7 7 -0.000000735 0.000000373 -0.000000386 8 7 -0.000000469 0.000000366 -0.000000418 9 7 0.000000286 -0.000000094 -0.000000052 10 7 0.000001189 -0.000000403 0.000000353 11 6 -0.000000813 0.000000429 -0.000000456 12 6 -0.000000426 0.000000394 -0.000000411 13 6 -0.000000306 0.000000299 -0.000000331 14 6 -0.000000261 0.000000144 -0.000000041 15 6 -0.000000480 -0.000000014 0.000000026 16 6 -0.000000495 -0.000000047 0.000000189 17 6 -0.000000760 -0.000000157 0.000000279 18 6 -0.000000977 -0.000000221 0.000000241 19 6 -0.000000864 0.000000180 0.000000189 20 6 -0.000000621 -0.000000108 0.000000067 21 6 -0.000000117 0.000000043 -0.000000015 22 6 0.000000170 0.000000049 -0.000000030 23 6 0.000000630 -0.000000124 -0.000000002 24 6 0.000000529 -0.000000054 0.000000046 25 6 0.000000657 -0.000000151 0.000000144 26 6 0.000000914 -0.000000221 0.000000213 27 6 0.000001038 -0.000000139 0.000000234 28 6 0.000000922 -0.000000266 0.000000300 29 6 0.000000659 -0.000000326 0.000000341 30 6 0.000000527 -0.000000136 0.000000207 31 6 0.000001118 -0.000000410 0.000000152 32 1 -0.000001011 0.000000472 -0.000000485 33 1 -0.000000220 0.000000361 -0.000000443 34 1 -0.000000420 -0.000000057 0.000000123 35 1 -0.000001095 -0.000000199 0.000000398 36 1 -0.000000202 -0.000000003 -0.000000048 37 1 0.000000812 -0.000000124 0.000000058 38 1 0.000001028 -0.000000197 0.000000097 39 1 0.000001269 -0.000000285 0.000000181 40 1 0.000000585 -0.000000296 0.000000258 41 1 0.000000343 -0.000000171 0.000000168 42 1 -0.000000415 0.000000305 -0.000000373 43 1 -0.000000138 0.000000367 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000031 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 Trust test= 0.00D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00352 0.00417 0.00485 0.00888 Eigenvalues --- 0.01245 0.01504 0.01531 0.01711 0.01786 Eigenvalues --- 0.01817 0.01866 0.01956 0.02019 0.02062 Eigenvalues --- 0.02063 0.02075 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02239 Eigenvalues --- 0.02289 0.02317 0.02394 0.02482 0.02505 Eigenvalues --- 0.02564 0.03430 0.04587 0.04699 0.04960 Eigenvalues --- 0.05516 0.06186 0.06416 0.07257 0.07425 Eigenvalues --- 0.07877 0.08224 0.09463 0.12599 0.12933 Eigenvalues --- 0.15533 0.15562 0.15803 0.15936 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16026 0.16113 Eigenvalues --- 0.16205 0.16616 0.19048 0.20554 0.22044 Eigenvalues --- 0.22556 0.22925 0.23248 0.23404 0.23689 Eigenvalues --- 0.23892 0.24333 0.24468 0.24765 0.24907 Eigenvalues --- 0.25080 0.25149 0.25464 0.25828 0.25998 Eigenvalues --- 0.27123 0.28366 0.31927 0.33347 0.34088 Eigenvalues --- 0.34446 0.34616 0.34953 0.35208 0.35314 Eigenvalues --- 0.35358 0.35385 0.35455 0.35552 0.35691 Eigenvalues --- 0.35844 0.35912 0.36417 0.36584 0.39631 Eigenvalues --- 0.40243 0.40630 0.41038 0.41764 0.42385 Eigenvalues --- 0.43311 0.43695 0.44552 0.45327 0.45534 Eigenvalues --- 0.46182 0.46503 0.46662 0.46991 0.48903 Eigenvalues --- 0.49383 0.50885 0.51566 0.52069 0.52150 Eigenvalues --- 0.53359 0.53998 0.54561 0.55715 0.56612 Eigenvalues --- 0.59889 0.65761 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.03363233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.98931296D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 -0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 0.00000 0.00000 -0.32820 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77765 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D27 -3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02125 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12467 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07892 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11817 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D79 -3.06462 -0.00000 0.00000 -0.00008 -0.00008 -3.06470 D80 0.07642 -0.00000 0.00000 -0.00008 -0.00008 0.07634 D81 0.08933 -0.00000 0.00000 -0.00009 -0.00009 0.08924 D82 -3.05282 -0.00000 0.00000 -0.00009 -0.00009 -3.05291 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00306 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00001 0.00001 -0.00569 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.127379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185035 5.343645 7.723422 2 9 0 -0.334115 7.422671 1.451702 3 9 0 2.955935 10.171523 4.811722 4 8 0 2.720137 5.928159 5.038287 5 1 0 1.770457 5.750519 5.006996 6 7 0 5.167108 6.083899 1.617363 7 7 0 4.921039 8.146153 2.518985 8 7 0 4.750319 7.190813 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100246 9.168826 15.948854 11 6 0 5.168071 7.431347 1.436417 12 6 0 4.896406 5.971355 2.903399 13 6 0 4.418110 7.541585 4.817748 14 6 0 2.919277 7.320715 5.137351 15 6 0 2.016686 8.106820 4.121853 16 6 0 1.203530 7.406174 3.225193 17 6 0 0.442686 8.112253 2.303931 18 6 0 0.410072 9.510490 2.297117 19 6 0 1.250214 10.170798 3.163112 20 6 0 2.055309 9.499660 4.037471 21 6 0 2.567859 7.838286 6.474457 22 6 0 2.204856 7.114838 7.599081 23 6 0 1.744950 5.491775 9.352809 24 6 0 1.633889 6.832181 9.733939 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085370 6.428446 12.149873 27 6 0 0.734196 6.901972 13.404166 28 6 0 0.556932 8.277914 13.604453 29 6 0 0.736501 9.169581 12.537574 30 6 0 1.087199 8.685728 11.287567 31 6 0 0.194527 8.770009 14.897420 32 1 0 5.362258 7.900711 0.481598 33 1 0 4.796910 5.055733 3.467988 34 1 0 1.194196 6.323766 3.179587 35 1 0 -0.316602 10.017917 1.664576 36 1 0 2.580430 8.915163 6.605642 37 1 0 1.578769 4.609835 9.955994 38 1 0 1.225174 5.360680 12.018106 39 1 0 0.598160 6.214071 14.231534 40 1 0 0.599502 10.234003 12.694987 41 1 0 1.228060 9.367168 10.456111 42 1 0 4.677149 8.589151 4.958062 43 1 0 5.001291 6.923809 5.505820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071275 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457065 4.581350 0.966658 0.000000 6 N 6.835547 5.664204 5.639316 4.208877 4.810197 7 N 6.513519 5.411022 3.635987 4.013770 4.674979 8 N 5.307064 5.471804 3.732313 2.864479 3.653160 9 N 2.602384 7.635492 4.766100 4.205657 4.230725 10 N 9.354798 14.603806 11.592297 11.725909 11.615016 11 C 7.265221 5.502214 4.877991 4.607106 5.207495 12 C 5.565804 5.618904 5.004850 3.048894 3.774314 13 C 4.273232 5.824779 3.009081 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542551 3.622711 2.370887 2.466020 2.529083 16 C 5.044942 2.347316 3.638015 2.787819 2.497483 17 C 6.330232 1.343591 4.104391 4.175374 3.827182 18 C 7.068088 2.372241 3.638903 5.067890 4.830266 19 C 6.706096 3.604335 2.372213 4.865896 4.817617 20 C 5.556575 4.087717 1.364548 3.768189 3.882934 21 C 2.815973 5.815690 2.891243 2.394652 2.673586 22 C 1.775663 6.658183 4.204380 2.869039 2.961246 23 C 1.694260 8.395139 6.632345 4.444830 4.353583 24 C 2.561577 8.533297 6.093212 4.903706 4.851044 25 C 3.994580 9.756602 7.090985 6.362629 6.286635 26 C 4.688233 10.837633 8.447373 7.314192 7.207609 27 C 6.066644 12.011403 9.458128 8.653335 8.538861 28 C 6.771054 12.215349 9.308764 9.142209 9.043043 29 C 6.317602 11.273618 8.100529 8.407195 8.334786 30 C 5.007783 10.017968 6.901908 7.023116 6.966194 31 C 8.195629 13.523391 10.550399 10.566802 10.460466 32 H 8.311279 5.798128 5.449491 5.624516 6.164705 33 H 5.001350 5.999602 5.600546 2.745897 3.465644 34 H 4.752771 2.555174 4.535727 2.437164 2.000028 35 H 8.050877 2.604021 4.542864 6.109815 5.808466 36 H 3.763178 6.106161 2.222070 3.376138 3.636853 37 H 2.427018 9.159375 7.700163 5.217714 5.082370 38 H 4.400674 10.878055 8.835820 7.160643 7.043080 39 H 6.755097 12.870662 10.485866 9.439296 9.310277 40 H 7.151641 11.626981 8.228156 9.036727 8.976523 41 H 4.957028 9.343492 5.957488 6.588314 6.562560 42 H 4.938741 6.226396 2.342626 3.304120 4.063138 43 H 3.917394 6.719471 3.900372 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577337 14.374301 13.542476 7.605016 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536564 12 C 1.319029 2.208648 1.348635 6.806710 14.330883 13 C 3.595596 2.429558 1.440637 4.683859 12.122911 14 C 4.355775 3.397681 2.486223 3.781246 11.376363 15 C 4.504424 3.317529 2.957898 4.649028 12.061808 16 C 4.476994 3.855667 3.561107 5.577345 12.911170 17 C 5.187075 4.483641 4.554391 6.619286 13.696534 18 C 5.901947 4.717993 5.056895 6.860351 13.665543 19 C 5.868061 4.241349 4.606464 6.137779 12.895847 20 C 5.216095 3.514284 3.595374 5.044396 12.109372 21 C 5.781465 4.612808 3.777048 2.381880 9.932437 22 C 6.754164 5.852234 4.859293 1.339294 8.902307 23 C 8.479322 7.989644 6.829193 2.306809 7.773883 24 C 8.883826 8.036631 7.014012 1.343305 6.862383 25 C 10.305278 9.342759 8.376040 2.437984 5.390761 26 C 11.301021 10.507944 9.461379 3.719367 4.831937 27 C 12.619377 11.728803 10.727931 4.859968 3.508612 28 C 13.029112 11.914294 11.030203 5.061411 2.592648 29 C 12.182066 10.905498 10.120223 4.214061 3.512403 30 C 10.813326 9.585275 8.770158 2.828960 4.834357 31 C 14.432660 13.264794 12.411747 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452449 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275758 4.200815 3.671064 5.784937 13.146259 35 H 6.749059 5.627290 6.073852 7.770423 14.311127 36 H 6.292049 4.771854 4.192076 2.556543 9.723476 37 H 9.196838 8.887375 7.675363 3.343945 7.714782 38 H 11.146181 10.566531 9.434409 4.079143 5.631118 39 H 13.416764 12.633449 11.584857 5.824416 3.488199 40 H 12.680700 11.251037 10.571917 4.851563 3.494553 41 H 10.218582 8.838944 8.129018 2.462083 5.654552 42 H 4.204358 2.490950 2.050194 4.792604 11.998209 43 H 3.981589 3.228274 2.077853 4.570560 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274194 1.548364 0.000000 15 C 4.195123 3.786505 2.563317 1.569671 0.000000 16 C 4.349476 3.974869 3.589999 2.570494 1.398616 17 C 4.852368 4.977792 4.738030 3.845556 2.404651 18 C 5.263288 5.746324 5.127819 4.377002 2.807340 19 C 5.082881 5.567538 4.436907 3.847904 2.401390 20 C 4.553317 4.669784 3.166342 2.589204 1.395929 21 C 5.684061 4.654032 2.501229 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840190 7.194203 5.649273 4.742800 5.854502 24 C 9.038711 7.618484 5.694214 4.797865 5.767733 25 C 10.400503 9.042902 7.011558 6.164719 7.039640 26 C 11.508797 10.011504 8.130578 7.303070 8.254296 27 C 12.773664 11.333849 9.365197 8.560967 9.447633 28 C 13.039953 11.775559 9.625854 8.842438 9.595825 29 C 12.078740 10.970450 8.706339 7.933859 8.578618 30 C 10.736486 9.600632 7.366314 6.560863 7.248898 31 C 14.412729 13.183196 10.997612 10.236389 10.948649 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382665 4.179272 34 H 4.478511 3.729186 3.815793 2.793323 2.177989 35 H 6.068282 6.714521 6.204209 5.459485 3.890339 36 H 5.968122 5.266530 2.908668 2.193845 2.672158 37 H 9.665775 7.911988 6.561905 5.689039 6.816002 38 H 11.480690 9.845239 8.172903 7.352313 8.397534 39 H 13.641146 12.118600 10.245667 9.450736 10.382695 40 H 12.469246 11.511244 9.158700 8.425347 8.946057 41 H 10.031249 9.057138 6.730550 5.944526 6.506399 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773223 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669099 6.088613 5.470654 4.288916 23 C 6.442495 7.632134 8.228897 7.774983 6.664254 24 C 6.548164 7.632991 7.998586 7.380334 6.304188 25 C 7.851426 8.846638 9.090260 8.413621 7.413067 26 C 8.978855 10.009537 10.345619 9.736234 8.728356 27 C 10.202254 11.169824 11.413849 10.762466 9.809602 28 C 10.435854 11.302313 11.375265 10.634154 9.760376 29 C 9.489371 10.292313 10.251328 9.441762 8.608133 30 C 8.164108 9.024964 9.053558 8.260676 7.359593 31 C 11.794872 12.613095 12.623882 11.864681 11.042345 32 H 5.006685 5.250508 5.514676 5.408579 5.112415 33 H 4.300686 5.445788 6.360829 6.231845 5.252540 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949726 4.870249 4.860890 3.898346 2.685682 37 H 7.298219 8.491860 9.167370 8.784959 7.691970 38 H 9.027726 10.126630 10.601082 10.077141 9.028334 39 H 11.087251 12.078699 12.382732 11.772460 10.809130 40 H 9.901438 10.606623 10.424732 9.554269 8.809722 41 H 7.492147 8.285509 8.201147 7.337175 6.473085 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456111 5.696083 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032891 4.736464 3.022577 2.510103 1.401679 27 C 7.229099 5.992259 4.407241 3.779536 2.422766 28 C 7.421181 6.335052 5.220195 4.269761 2.798116 29 C 6.472063 5.546778 4.968496 3.758872 2.422725 30 C 5.106519 4.161944 3.791736 2.479570 1.402130 31 C 8.800404 7.748984 6.625205 5.699867 4.228240 32 H 6.612634 7.825941 9.878577 10.032363 11.374396 33 H 4.663703 5.293825 6.643471 7.240345 8.685828 34 H 3.877743 4.602082 6.253336 6.588728 7.958013 35 H 6.017131 7.071348 9.156685 8.892016 9.919580 36 H 1.084911 2.090250 4.468169 3.875693 4.928213 37 H 4.849979 3.496008 1.081327 2.234092 2.940986 38 H 6.218792 4.854341 2.718669 2.747687 2.166441 39 H 8.166396 6.883479 5.063477 4.656518 3.406753 40 H 6.950459 6.186647 5.913623 4.627111 3.406978 41 H 4.470582 3.766927 4.062403 2.666906 2.147770 42 H 2.704137 3.906509 6.124159 5.929365 7.120867 43 H 2.774188 3.498325 5.239637 5.405994 6.718528 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401696 0.000000 29 C 2.790312 2.427558 1.401979 0.000000 30 C 2.416381 2.790410 2.411526 1.385504 0.000000 31 C 3.718269 2.451655 1.430125 2.454031 3.719544 32 H 12.514312 13.762602 13.980085 12.975139 11.647375 33 H 9.541226 10.892285 11.450230 10.754908 9.385341 34 H 8.971557 10.251241 10.625565 9.791837 8.445688 35 H 11.171002 12.191443 12.097576 10.956769 9.815668 36 H 6.257593 7.326763 7.313275 6.217124 4.919634 37 H 2.892040 4.225764 5.273538 5.307095 4.315974 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324162 9.472598 9.582960 8.562395 7.277341 43 H 7.728083 8.977329 9.336689 8.525109 7.200907 31 32 33 34 35 31 C 0.000000 32 H 15.338744 0.000000 33 H 12.868943 4.163177 0.000000 34 H 12.012121 5.209476 3.830226 0.000000 35 H 13.301379 6.175067 7.350073 4.269019 0.000000 36 H 8.629437 6.802323 5.445443 4.513849 5.832923 37 H 6.606123 10.719555 7.255996 7.000368 10.079058 38 H 4.579979 12.516319 9.271181 8.890889 11.456986 39 H 2.671917 14.649305 11.611424 11.068551 13.161857 40 H 2.675443 13.315216 11.382892 10.304681 11.070497 41 H 4.598915 10.896467 8.953157 7.887410 8.949891 42 H 10.904927 4.580618 3.836627 4.519503 6.150283 43 H 10.710536 5.131028 2.772046 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615576 2.222859 0.000000 39 H 8.329437 4.670697 2.453709 0.000000 40 H 6.537855 6.331849 4.959729 4.303583 0.000000 41 H 4.106011 4.796387 4.300207 4.959094 2.481744 42 H 2.686453 7.100299 8.496080 10.405596 8.899031 43 H 3.321996 6.072247 7.688452 9.799457 9.056337 41 42 43 41 H 0.000000 42 H 6.536823 0.000000 43 H 6.686751 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155473 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2438664095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000073 -0.000043 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1779 1326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3206 998. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000404 -0.000000087 -0.000000060 2 9 -0.000000772 -0.000000172 0.000000424 3 9 -0.000000622 0.000000100 -0.000000123 4 8 -0.000000178 -0.000000049 -0.000000116 5 1 0.000000040 0.000000011 0.000000058 6 7 -0.000000654 0.000000378 -0.000000381 7 7 -0.000000758 0.000000408 -0.000000486 8 7 -0.000000510 0.000000315 -0.000000303 9 7 0.000000254 -0.000000077 0.000000094 10 7 0.000001157 -0.000000377 0.000000432 11 6 -0.000000775 0.000000512 -0.000000468 12 6 -0.000000378 0.000000324 -0.000000558 13 6 -0.000000298 0.000000278 -0.000000355 14 6 -0.000000106 0.000000183 -0.000000144 15 6 -0.000000490 0.000000173 0.000000076 16 6 -0.000000615 -0.000000076 0.000000076 17 6 -0.000000825 -0.000000273 0.000000177 18 6 -0.000000878 -0.000000054 0.000000323 19 6 -0.000000742 -0.000000154 0.000000268 20 6 -0.000000800 0.000000113 -0.000000006 21 6 -0.000000108 0.000000026 -0.000000124 22 6 0.000000130 0.000000046 0.000000010 23 6 0.000000599 -0.000000010 0.000000100 24 6 0.000000482 -0.000000173 0.000000107 25 6 0.000000680 -0.000000203 0.000000133 26 6 0.000000956 -0.000000214 0.000000079 27 6 0.000001109 -0.000000383 0.000000207 28 6 0.000000920 -0.000000269 0.000000275 29 6 0.000000658 -0.000000176 0.000000115 30 6 0.000000531 -0.000000206 0.000000177 31 6 0.000001076 -0.000000332 0.000000344 32 1 -0.000001016 0.000000467 -0.000000466 33 1 -0.000000226 0.000000394 -0.000000432 34 1 -0.000000408 -0.000000051 0.000000138 35 1 -0.000001099 -0.000000228 0.000000410 36 1 -0.000000179 0.000000094 -0.000000065 37 1 0.000000819 -0.000000086 0.000000026 38 1 0.000001054 -0.000000146 0.000000131 39 1 0.000001286 -0.000000291 0.000000234 40 1 0.000000544 -0.000000260 0.000000279 41 1 0.000000301 -0.000000166 0.000000171 42 1 -0.000000400 0.000000326 -0.000000357 43 1 -0.000000164 0.000000364 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000043 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 5.91D-11 DEPred=-1.13D-11 R=-5.24D+00 Trust test=-5.24D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00345 0.00415 0.00489 0.00880 Eigenvalues --- 0.01240 0.01506 0.01531 0.01710 0.01786 Eigenvalues --- 0.01816 0.01876 0.01941 0.02019 0.02060 Eigenvalues --- 0.02063 0.02082 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02178 0.02201 0.02207 0.02274 Eigenvalues --- 0.02288 0.02317 0.02393 0.02482 0.02505 Eigenvalues --- 0.02563 0.03440 0.04580 0.04701 0.04960 Eigenvalues --- 0.05514 0.06170 0.06409 0.07247 0.07404 Eigenvalues --- 0.07860 0.08222 0.09458 0.12567 0.12891 Eigenvalues --- 0.15530 0.15556 0.15788 0.15932 0.15972 Eigenvalues --- 0.15993 0.16003 0.16007 0.16024 0.16111 Eigenvalues --- 0.16209 0.16646 0.19050 0.20485 0.22041 Eigenvalues --- 0.22564 0.22914 0.23233 0.23400 0.23688 Eigenvalues --- 0.23890 0.24335 0.24470 0.24746 0.24905 Eigenvalues --- 0.25079 0.25152 0.25463 0.25830 0.26016 Eigenvalues --- 0.27099 0.28358 0.31943 0.33339 0.34049 Eigenvalues --- 0.34439 0.34623 0.34951 0.35209 0.35317 Eigenvalues --- 0.35358 0.35383 0.35456 0.35553 0.35681 Eigenvalues --- 0.35843 0.35912 0.36363 0.36578 0.39597 Eigenvalues --- 0.40192 0.40632 0.41008 0.41756 0.42385 Eigenvalues --- 0.43283 0.43722 0.44536 0.45338 0.45553 Eigenvalues --- 0.46192 0.46495 0.46656 0.46986 0.48916 Eigenvalues --- 0.49346 0.50878 0.51542 0.52054 0.52138 Eigenvalues --- 0.53323 0.53954 0.54558 0.55671 0.56607 Eigenvalues --- 0.59875 0.65701 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.22824958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.34304 0.65696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 -0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 0.00000 2.63792 R25 2.62267 0.00000 -0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 -0.00000 -0.00000 0.00000 -0.00000 2.59918 R29 2.05767 0.00000 -0.00000 0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 -0.00000 0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R33 2.64175 -0.00000 -0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 -0.00000 0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 -0.00000 0.00000 -0.00000 2.64879 R37 2.64964 0.00000 -0.00000 0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 -0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 -0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 A1 1.55383 -0.00000 -0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 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1.94754 A23 1.95652 -0.00000 -0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 -0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 0.00000 2.08224 A31 2.13234 -0.00000 -0.00000 0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 -0.00000 0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 -0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 -0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 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-3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18650 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 -0.00000 0.00000 0.10777 D46 -3.02125 0.00000 0.00000 -0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 -0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 -0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 -0.00000 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D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D105 -3.14020 0.00000 0.00000 -0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 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=-2.330741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185022 5.343645 7.723419 2 9 0 -0.334118 7.422702 1.451703 3 9 0 2.955958 10.171521 4.811724 4 8 0 2.720125 5.928159 5.038284 5 1 0 1.770444 5.750526 5.006995 6 7 0 5.167103 6.083882 1.617364 7 7 0 4.921042 8.146137 2.518985 8 7 0 4.750318 7.190798 3.460534 9 7 0 1.882937 7.714797 8.752391 10 7 0 -0.100250 9.168821 15.948854 11 6 0 5.168072 7.431330 1.436418 12 6 0 4.896399 5.971340 2.903400 13 6 0 4.418111 7.541572 4.817748 14 6 0 2.919276 7.320714 5.137350 15 6 0 2.016691 8.106827 4.121854 16 6 0 1.203528 7.406190 3.225193 17 6 0 0.442690 8.112275 2.303933 18 6 0 0.410088 9.510513 2.297120 19 6 0 1.250236 10.170814 3.163116 20 6 0 2.055325 9.499667 4.037473 21 6 0 2.567860 7.838285 6.474457 22 6 0 2.204852 7.114838 7.599079 23 6 0 1.744940 5.491776 9.352806 24 6 0 1.633886 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085430 6.428451 12.149887 27 6 0 0.734255 6.901976 13.404180 28 6 0 0.556930 8.277912 13.604452 29 6 0 0.736439 9.169574 12.537559 30 6 0 1.087138 8.685723 11.287552 31 6 0 0.194523 8.770006 14.897419 32 1 0 5.362262 7.900692 0.481598 33 1 0 4.796899 5.055718 3.467989 34 1 0 1.194184 6.323782 3.179586 35 1 0 -0.316582 10.017947 1.664580 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578750 4.609836 9.955991 38 1 0 1.225287 5.360690 12.018130 39 1 0 0.598267 6.214079 14.231558 40 1 0 0.599392 10.233992 12.694962 41 1 0 1.227954 9.367159 10.456085 42 1 0 4.677158 8.589136 4.958064 43 1 0 5.001285 6.923791 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664213 5.639317 4.208877 4.810199 7 N 6.513517 5.411022 3.635985 4.013767 4.674978 8 N 5.307062 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635490 4.766102 4.205657 4.230723 10 N 9.354797 14.603801 11.592302 11.725909 11.615013 11 C 7.265218 5.502218 4.877990 4.607104 5.207494 12 C 5.565801 5.618913 5.004851 3.048895 3.774317 13 C 4.273230 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466021 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330235 1.343591 4.104391 4.175375 3.827184 18 C 7.068090 2.372241 3.638903 5.067890 4.830269 19 C 6.706098 3.604335 2.372213 4.865896 4.817619 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204381 2.869040 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353583 24 C 2.561577 8.533297 6.093213 4.903706 4.851043 25 C 3.994580 9.756600 7.090988 6.362629 6.286634 26 C 4.688233 10.837656 8.447371 7.314193 7.207616 27 C 6.066643 12.011423 9.458128 8.653335 8.538866 28 C 6.771053 12.215345 9.308768 9.142209 9.043040 29 C 6.317601 11.273592 8.100537 8.407194 8.334775 30 C 5.007782 10.017940 6.901915 7.023116 6.966182 31 C 8.195628 13.523386 10.550404 10.566802 10.460463 32 H 8.311276 5.798130 5.449491 5.624514 6.164705 33 H 5.001348 5.999613 5.600547 2.745900 3.465650 34 H 4.752772 2.555174 4.535727 2.437165 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222070 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878098 8.835814 7.160644 7.043095 39 H 6.755097 12.870696 10.485864 9.439297 9.310288 40 H 7.151640 11.626937 8.228168 9.036726 8.976507 41 H 4.957027 9.343441 5.957501 6.588313 6.562539 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917390 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649027 12.061807 16 C 4.477001 3.855667 3.561110 5.577343 12.911167 17 C 5.187083 4.483641 4.554394 6.619284 13.696530 18 C 5.901954 4.717993 5.056897 6.860350 13.665541 19 C 5.868066 4.241348 4.606465 6.137779 12.895848 20 C 5.216098 3.514283 3.595375 5.044396 12.109374 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989642 6.829191 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390760 26 C 11.301010 10.507932 9.461365 3.719365 4.831937 27 C 12.619368 11.728793 10.727920 4.859967 3.508612 28 C 13.029112 11.914295 11.030204 5.061412 2.592648 29 C 12.182075 10.905511 10.120236 4.214063 3.512403 30 C 10.813336 9.585288 8.770171 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275765 4.200815 3.671068 5.784934 13.146254 35 H 6.749067 5.627290 6.073854 7.770422 14.311124 36 H 6.292050 4.771854 4.192077 2.556544 9.723479 37 H 9.196836 8.887373 7.675361 3.343944 7.714778 38 H 11.146159 10.566508 9.434383 4.079139 5.631119 39 H 13.416748 12.633432 11.584838 5.824414 3.488199 40 H 12.680717 11.251058 10.571938 4.851566 3.494553 41 H 10.218601 8.838968 8.129043 2.462087 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570559 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195124 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746330 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401390 20 C 4.553318 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649271 4.742800 5.854503 24 C 9.038710 7.618482 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011557 6.164719 7.039640 26 C 11.508786 10.011491 8.130563 7.303067 8.254302 27 C 12.773655 11.333838 9.365184 8.560965 9.447639 28 C 13.039954 11.775559 9.625855 8.842439 9.595824 29 C 12.078751 10.970460 8.706353 7.933862 8.578612 30 C 10.736497 9.600643 7.366330 6.560866 7.248891 31 C 14.412731 13.183196 10.997614 10.236390 10.948649 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815795 2.793323 2.177989 35 H 6.068285 6.714528 6.204210 5.459485 3.890339 36 H 5.968122 5.266532 2.908668 2.193845 2.672156 37 H 9.665774 7.911986 6.561904 5.689039 6.816002 38 H 11.480668 9.845215 8.172874 7.352308 8.397545 39 H 13.641130 12.118582 10.245646 9.450733 10.382704 40 H 12.469265 11.511262 9.158724 8.425351 8.946046 41 H 10.031270 9.057159 6.730581 5.944532 6.506384 42 H 3.739452 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372321 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993621 22 C 4.496489 5.669098 6.088613 5.470654 4.288916 23 C 6.442496 7.632136 8.228899 7.774985 6.664255 24 C 6.548164 7.632991 7.998587 7.380335 6.304188 25 C 7.851425 8.846637 9.090261 8.413622 7.413068 26 C 8.978868 10.009555 10.345637 9.736246 8.728362 27 C 10.202265 11.169840 11.413865 10.762478 9.809608 28 C 10.435852 11.302311 11.375264 10.634155 9.760377 29 C 9.489355 10.292293 10.251309 9.441751 8.608129 30 C 8.164091 9.024942 9.053537 8.260664 7.359588 31 C 11.794870 12.613092 12.623880 11.864682 11.042346 32 H 5.006687 5.250510 5.514677 5.408580 5.112416 33 H 4.300696 5.445797 6.360837 6.231851 5.252544 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298221 8.491861 9.167372 8.784961 7.691971 38 H 9.027751 10.126664 10.601114 10.077162 9.028343 39 H 11.087270 12.078726 12.382758 11.772478 10.809139 40 H 9.901412 10.606589 10.424700 9.554249 8.809715 41 H 7.492116 8.285467 8.201108 7.337150 6.473074 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106523 4.161945 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293826 6.643469 7.240344 8.685826 34 H 3.877741 4.602080 6.253336 6.588727 7.958011 35 H 6.017129 7.071347 9.156687 8.892016 9.919580 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940984 38 H 6.218786 4.854338 2.718671 2.747686 2.166441 39 H 8.166393 6.883477 5.063477 4.656517 3.406753 40 H 6.950465 6.186650 5.913620 4.627111 3.406977 41 H 4.470590 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929364 7.120867 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401979 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718269 2.451655 1.430125 2.454031 3.719544 32 H 12.514301 13.762594 13.980086 12.975149 11.647386 33 H 9.541213 10.892273 11.450229 10.754918 9.385351 34 H 8.971570 10.251251 10.625561 9.791820 8.445670 35 H 11.171024 12.191462 12.097574 10.956745 9.815643 36 H 6.257590 7.326761 7.313277 6.217130 4.919641 37 H 2.892042 4.225764 5.273534 5.307089 4.315969 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324144 9.472585 9.582962 8.562414 7.277361 43 H 7.728059 8.977310 9.336689 8.525128 7.200928 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012117 5.209477 3.830237 0.000000 35 H 13.301377 6.175069 7.350081 4.269019 0.000000 36 H 8.629440 6.802323 5.445444 4.513846 5.832920 37 H 6.606119 10.719553 7.255995 7.000369 10.079060 38 H 4.579980 12.516299 9.271156 8.890915 11.457024 39 H 2.671917 14.649291 11.611405 11.068570 13.161888 40 H 2.675443 13.315234 11.382908 10.304654 11.070456 41 H 4.598915 10.896487 8.953177 7.887378 8.949843 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710537 5.131028 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615567 2.222867 0.000000 39 H 8.329433 4.670698 2.453710 0.000000 40 H 6.537865 6.331843 4.959729 4.303583 0.000000 41 H 4.106024 4.796381 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496047 10.405573 8.899062 43 H 3.321997 6.072244 7.688408 9.799427 9.056370 41 42 43 41 H 0.000000 42 H 6.536862 0.000000 43 H 6.686793 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437586945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000048 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2154 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2495 1740. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000391 -0.000000031 -0.000000043 2 9 -0.000000795 -0.000000200 0.000000395 3 9 -0.000000604 0.000000140 -0.000000071 4 8 -0.000000057 0.000000096 -0.000000109 5 1 -0.000000099 -0.000000023 0.000000037 6 7 -0.000000628 0.000000450 -0.000000486 7 7 -0.000000730 0.000000383 -0.000000418 8 7 -0.000000480 0.000000374 -0.000000387 9 7 0.000000252 0.000000008 0.000000082 10 7 0.000001184 -0.000000393 0.000000376 11 6 -0.000000810 0.000000421 -0.000000456 12 6 -0.000000407 0.000000377 -0.000000453 13 6 -0.000000332 0.000000297 -0.000000363 14 6 -0.000000221 0.000000131 -0.000000191 15 6 -0.000000515 0.000000010 -0.000000001 16 6 -0.000000533 -0.000000051 0.000000149 17 6 -0.000000735 -0.000000052 0.000000277 18 6 -0.000000882 -0.000000070 0.000000358 19 6 -0.000000941 -0.000000278 0.000000101 20 6 -0.000000705 0.000000086 0.000000015 21 6 -0.000000066 0.000000059 -0.000000126 22 6 0.000000146 -0.000000051 0.000000015 23 6 0.000000611 -0.000000083 0.000000062 24 6 0.000000512 -0.000000176 0.000000105 25 6 0.000000664 -0.000000173 0.000000128 26 6 0.000000927 -0.000000209 0.000000133 27 6 0.000001062 -0.000000289 0.000000194 28 6 0.000000931 -0.000000287 0.000000267 29 6 0.000000677 -0.000000229 0.000000232 30 6 0.000000549 -0.000000198 0.000000163 31 6 0.000001062 -0.000000336 0.000000343 32 1 -0.000001013 0.000000466 -0.000000471 33 1 -0.000000225 0.000000349 -0.000000427 34 1 -0.000000416 -0.000000058 0.000000130 35 1 -0.000001048 -0.000000246 0.000000441 36 1 -0.000000206 0.000000101 -0.000000032 37 1 0.000000814 -0.000000108 0.000000041 38 1 0.000001034 -0.000000182 0.000000110 39 1 0.000001268 -0.000000297 0.000000227 40 1 0.000000566 -0.000000250 0.000000279 41 1 0.000000332 -0.000000151 0.000000157 42 1 -0.000000411 0.000000333 -0.000000361 43 1 -0.000000123 0.000000341 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000024 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -5.91D-11 DEPred=-2.33D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00341 0.00416 0.00491 0.00891 Eigenvalues --- 0.01247 0.01504 0.01531 0.01712 0.01786 Eigenvalues --- 0.01817 0.01866 0.01965 0.02021 0.02062 Eigenvalues --- 0.02064 0.02071 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02242 Eigenvalues --- 0.02289 0.02317 0.02395 0.02482 0.02505 Eigenvalues --- 0.02566 0.03433 0.04591 0.04701 0.04959 Eigenvalues --- 0.05517 0.06182 0.06423 0.07257 0.07422 Eigenvalues --- 0.07876 0.08226 0.09470 0.12578 0.12879 Eigenvalues --- 0.15538 0.15567 0.15813 0.15937 0.15976 Eigenvalues --- 0.15991 0.16003 0.16007 0.16027 0.16112 Eigenvalues --- 0.16208 0.16605 0.19055 0.20566 0.22044 Eigenvalues --- 0.22553 0.22928 0.23258 0.23381 0.23687 Eigenvalues --- 0.23895 0.24336 0.24475 0.24758 0.24907 Eigenvalues --- 0.25080 0.25152 0.25464 0.25830 0.26012 Eigenvalues --- 0.27143 0.28367 0.31926 0.33355 0.34096 Eigenvalues --- 0.34445 0.34623 0.34955 0.35210 0.35319 Eigenvalues --- 0.35359 0.35383 0.35455 0.35552 0.35689 Eigenvalues --- 0.35847 0.35911 0.36401 0.36577 0.39635 Eigenvalues --- 0.40200 0.40682 0.41029 0.41746 0.42386 Eigenvalues --- 0.43224 0.43690 0.44570 0.45347 0.45566 Eigenvalues --- 0.46185 0.46478 0.46659 0.46950 0.48924 Eigenvalues --- 0.49322 0.50846 0.51591 0.52110 0.52158 Eigenvalues --- 0.53330 0.53992 0.54562 0.55729 0.56629 Eigenvalues --- 0.59898 0.65782 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.51065140D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80284 0.19716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 -0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 -0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 -0.00000 0.00000 0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 -0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 -0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 -0.00000 0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 -0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 -0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 -0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 -0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 -0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 -0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 0.00000 2.01222 A10 2.15047 -0.00000 -0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 0.00000 -0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 0.00000 -0.00000 1.94754 A23 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0.00000 2.10676 A42 2.10948 -0.00000 -0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 0.00000 -0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 -0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 -0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 -0.00000 0.00000 2.19021 A48 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 0.00000 1.94621 A50 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 -0.00000 0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 -0.00000 0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 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0.00000 3.13073 D5 -2.89544 -0.00000 0.00000 -0.00000 -0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 -0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 -0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 -0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 -0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 -0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 -0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 -0.00000 0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.13352 D41 1.98509 0.00000 -0.00000 0.00000 0.00000 1.98509 D42 -1.09504 0.00000 -0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 -0.00000 -0.00000 0.00000 0.00000 -2.18649 D44 1.01655 -0.00000 -0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 -0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 -0.00000 -0.00000 -0.00000 -3.02125 D47 -1.94741 -0.00000 -0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 -0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 -0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 -0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 -0.00000 0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 -0.00000 0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 -0.00000 0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 -0.00000 0.00000 -0.00000 3.04614 D55 0.06236 0.00000 -0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 -0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 0.00000 0.07755 D59 -3.13987 0.00000 -0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 -0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 -0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 -0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 -0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 -0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 -0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 -0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11817 D73 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12335 0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D78 0.00647 -0.00000 -0.00000 0.00000 -0.00000 0.00647 D79 -3.06464 -0.00000 -0.00001 -0.00000 -0.00001 -3.06465 D80 0.07639 -0.00000 -0.00001 -0.00000 -0.00001 0.07638 D81 0.08930 -0.00000 -0.00001 -0.00000 -0.00001 0.08929 D82 -3.05285 -0.00000 -0.00001 -0.00000 -0.00001 -3.05286 D83 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 -0.00000 0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 -0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 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 0.000007 0.000004 NO Predicted change in Energy=-1.393551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185025 5.343644 7.723419 2 9 0 -0.334119 7.422697 1.451705 3 9 0 2.955954 10.171522 4.811723 4 8 0 2.720129 5.928159 5.038284 5 1 0 1.770447 5.750524 5.006996 6 7 0 5.167104 6.083885 1.617363 7 7 0 4.921041 8.146140 2.518984 8 7 0 4.750319 7.190801 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100250 9.168823 15.948853 11 6 0 5.168072 7.431332 1.436417 12 6 0 4.896402 5.971343 2.903400 13 6 0 4.418111 7.541575 4.817747 14 6 0 2.919277 7.320714 5.137350 15 6 0 2.016690 8.106826 4.121854 16 6 0 1.203528 7.406187 3.225194 17 6 0 0.442688 8.112272 2.303934 18 6 0 0.410084 9.510509 2.297121 19 6 0 1.250232 10.170811 3.163116 20 6 0 2.055322 9.499666 4.037473 21 6 0 2.567860 7.838285 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744942 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085418 6.428450 12.149884 27 6 0 0.734243 6.901975 13.404177 28 6 0 0.556930 8.277912 13.604452 29 6 0 0.736450 9.169576 12.537562 30 6 0 1.087150 8.685723 11.287554 31 6 0 0.194523 8.770007 14.897419 32 1 0 5.362260 7.900695 0.481597 33 1 0 4.796904 5.055721 3.467989 34 1 0 1.194186 6.323779 3.179587 35 1 0 -0.316588 10.017942 1.664582 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578754 4.609835 9.955991 38 1 0 1.225264 5.360688 12.018126 39 1 0 0.598245 6.214078 14.231554 40 1 0 0.599413 10.233994 12.694966 41 1 0 1.227975 9.367160 10.456090 42 1 0 4.677157 8.589139 4.958063 43 1 0 5.001287 6.923795 5.505820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777838 4.457068 4.581351 0.966658 0.000000 6 N 6.835545 5.664214 5.639317 4.208876 4.810199 7 N 6.513518 5.411022 3.635985 4.013767 4.674978 8 N 5.307063 5.471808 3.732312 2.864478 3.653160 9 N 2.602385 7.635489 4.766102 4.205658 4.230722 10 N 9.354797 14.603800 11.592302 11.725909 11.615013 11 C 7.265219 5.502219 4.877990 4.607103 5.207495 12 C 5.565802 5.618914 5.004851 3.048895 3.774317 13 C 4.273231 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466021 2.529084 16 C 5.044943 2.347316 3.638015 2.787820 2.497486 17 C 6.330234 1.343591 4.104391 4.175375 3.827184 18 C 7.068090 2.372241 3.638903 5.067890 4.830269 19 C 6.706097 3.604334 2.372213 4.865896 4.817619 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658181 4.204382 2.869040 2.961243 23 C 1.694261 8.395139 6.632347 4.444831 4.353582 24 C 2.561577 8.533296 6.093214 4.903706 4.851042 25 C 3.994580 9.756599 7.090988 6.362630 6.286633 26 C 4.688233 10.837650 8.447372 7.314193 7.207614 27 C 6.066644 12.011417 9.458129 8.653336 8.538865 28 C 6.771054 12.215344 9.308768 9.142210 9.043040 29 C 6.317601 11.273594 8.100536 8.407195 8.334776 30 C 5.007782 10.017943 6.901914 7.023116 6.966183 31 C 8.195629 13.523385 10.550403 10.566803 10.460463 32 H 8.311277 5.798131 5.449491 5.624514 6.164705 33 H 5.001349 5.999614 5.600547 2.745900 3.465650 34 H 4.752772 2.555174 4.535727 2.437165 2.000030 35 H 8.050878 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159376 7.700164 5.217716 5.082369 38 H 4.400674 10.878088 8.835816 7.160644 7.043092 39 H 6.755097 12.870688 10.485865 9.439298 9.310285 40 H 7.151640 11.626943 8.228166 9.036726 8.976509 41 H 4.957027 9.343448 5.957499 6.588313 6.562542 42 H 4.938740 6.226397 2.342624 3.304120 4.063138 43 H 3.917391 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022111 6.947770 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330885 13 C 3.595596 2.429558 1.440637 4.683859 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649027 12.061807 16 C 4.477001 3.855667 3.561110 5.577343 12.911167 17 C 5.187084 4.483641 4.554395 6.619283 13.696529 18 C 5.901955 4.717993 5.056898 6.860349 13.665540 19 C 5.868066 4.241349 4.606466 6.137778 12.895847 20 C 5.216098 3.514284 3.595376 5.044396 12.109373 21 C 5.781466 4.612808 3.777048 2.381881 9.932438 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479321 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342759 8.376040 2.437985 5.390761 26 C 11.301013 10.507935 9.461368 3.719365 4.831937 27 C 12.619370 11.728796 10.727923 4.859967 3.508612 28 C 13.029112 11.914295 11.030204 5.061411 2.592648 29 C 12.182074 10.905509 10.120234 4.214063 3.512403 30 C 10.813334 9.585286 8.770169 2.828962 4.834357 31 C 14.432661 13.264797 12.411749 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594452 14.023968 34 H 4.275766 4.200815 3.671068 5.784934 13.146254 35 H 6.749068 5.627291 6.073855 7.770421 14.311122 36 H 6.292050 4.771854 4.192077 2.556544 9.723478 37 H 9.196837 8.887374 7.675362 3.343945 7.714779 38 H 11.146164 10.566513 9.434389 4.079140 5.631119 39 H 13.416752 12.633436 11.584843 5.824415 3.488199 40 H 12.680713 11.251054 10.571934 4.851565 3.494553 41 H 10.218597 8.838964 8.129038 2.462086 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570560 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349479 3.974877 3.590000 2.570494 1.398616 17 C 4.852372 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553318 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531856 3.580004 2.571556 3.620848 23 C 8.840188 7.194201 5.649272 4.742800 5.854503 24 C 9.038711 7.618483 5.694214 4.797865 5.767733 25 C 10.400503 9.042902 7.011558 6.164720 7.039640 26 C 11.508788 10.011494 8.130567 7.303068 8.254300 27 C 12.773658 11.333841 9.365188 8.560966 9.447637 28 C 13.039954 11.775559 9.625855 8.842439 9.595824 29 C 12.078749 10.970459 8.706351 7.933861 8.578612 30 C 10.736495 9.600641 7.366327 6.560865 7.248892 31 C 14.412731 13.183197 10.997614 10.236390 10.948648 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478514 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968122 5.266532 2.908668 2.193845 2.672157 37 H 9.665774 7.911987 6.561905 5.689039 6.816002 38 H 11.480673 9.845221 8.172881 7.352309 8.397543 39 H 13.641134 12.118586 10.245651 9.450734 10.382702 40 H 12.469261 11.511259 9.158720 8.425350 8.946048 41 H 10.031266 9.057155 6.730575 5.944530 6.506386 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993621 22 C 4.496489 5.669098 6.088612 5.470653 4.288916 23 C 6.442495 7.632135 8.228898 7.774985 6.664255 24 C 6.548163 7.632990 7.998586 7.380334 6.304188 25 C 7.851424 8.846636 9.090259 8.413621 7.413067 26 C 8.978865 10.009550 10.345632 9.736243 8.728361 27 C 10.202262 11.169835 11.413860 10.762475 9.809607 28 C 10.435851 11.302310 11.375262 10.634154 9.760376 29 C 9.489357 10.292295 10.251311 9.441752 8.608129 30 C 8.164093 9.024944 9.053540 8.260665 7.359588 31 C 11.794869 12.613091 12.623879 11.864680 11.042345 32 H 5.006687 5.250510 5.514678 5.408580 5.112416 33 H 4.300696 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298220 8.491860 9.167371 8.784960 7.691971 38 H 9.027745 10.126656 10.601107 10.077157 9.028341 39 H 11.087265 12.078719 12.382752 11.772474 10.809137 40 H 9.901416 10.606593 10.424704 9.554252 8.809715 41 H 7.492121 8.285474 8.201114 7.337153 6.473075 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536774 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472066 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699866 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663705 5.293826 6.643470 7.240345 8.685827 34 H 3.877741 4.602080 6.253335 6.588727 7.958010 35 H 6.017129 7.071347 9.156686 8.892015 9.919578 36 H 1.084911 2.090251 4.468170 3.875694 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218787 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063478 4.656518 3.406753 40 H 6.950463 6.186649 5.913620 4.627111 3.406978 41 H 4.470588 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906510 6.124159 5.929365 7.120868 43 H 2.774187 3.498325 5.239635 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514304 13.762596 13.980086 12.975147 11.647384 33 H 9.541216 10.892276 11.450230 10.754916 9.385350 34 H 8.971567 10.251248 10.625561 9.791821 8.445672 35 H 11.171018 12.191455 12.097572 10.956747 9.815645 36 H 6.257590 7.326761 7.313277 6.217129 4.919640 37 H 2.892042 4.225764 5.273535 5.307091 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324149 9.472588 9.582963 8.562410 7.277358 43 H 7.728065 8.977315 9.336690 8.525125 7.200924 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868943 4.163177 0.000000 34 H 12.012116 5.209477 3.830238 0.000000 35 H 13.301374 6.175071 7.350082 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513846 5.832920 37 H 6.606120 10.719553 7.255996 7.000368 10.079058 38 H 4.579980 12.516304 9.271162 8.890910 11.457015 39 H 2.671917 14.649294 11.611410 11.068565 13.161880 40 H 2.675443 13.315231 11.382905 10.304658 11.070461 41 H 4.598915 10.896483 8.953173 7.887383 8.949850 42 H 10.904931 4.580619 3.836627 4.519504 6.150283 43 H 10.710537 5.131029 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615569 2.222866 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537862 6.331844 4.959729 4.303583 0.000000 41 H 4.106021 4.796382 4.300207 4.959094 2.481745 42 H 2.686455 7.100299 8.496055 10.405579 8.899056 43 H 3.321997 6.072245 7.688418 9.799434 9.056364 41 42 43 41 H 0.000000 42 H 6.536855 0.000000 43 H 6.686785 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437104087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2349 1859. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2495 1740. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.10D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000000007 -0.000000045 2 9 -0.000000804 -0.000000214 0.000000379 3 9 -0.000000632 0.000000112 -0.000000085 4 8 -0.000000103 0.000000091 -0.000000111 5 1 -0.000000060 -0.000000013 0.000000032 6 7 -0.000000614 0.000000417 -0.000000465 7 7 -0.000000743 0.000000404 -0.000000409 8 7 -0.000000466 0.000000346 -0.000000407 9 7 0.000000262 -0.000000083 0.000000056 10 7 0.000001184 -0.000000399 0.000000361 11 6 -0.000000812 0.000000437 -0.000000453 12 6 -0.000000435 0.000000376 -0.000000438 13 6 -0.000000293 0.000000297 -0.000000335 14 6 -0.000000240 0.000000075 -0.000000111 15 6 -0.000000464 0.000000045 0.000000051 16 6 -0.000000560 -0.000000080 0.000000115 17 6 -0.000000777 -0.000000186 0.000000260 18 6 -0.000000938 -0.000000143 0.000000272 19 6 -0.000000831 -0.000000028 0.000000223 20 6 -0.000000646 0.000000061 0.000000044 21 6 -0.000000106 0.000000059 -0.000000017 22 6 0.000000164 -0.000000001 -0.000000015 23 6 0.000000616 -0.000000067 0.000000030 24 6 0.000000525 -0.000000073 0.000000042 25 6 0.000000666 -0.000000164 0.000000129 26 6 0.000000940 -0.000000191 0.000000130 27 6 0.000001077 -0.000000298 0.000000203 28 6 0.000000943 -0.000000297 0.000000219 29 6 0.000000668 -0.000000231 0.000000199 30 6 0.000000529 -0.000000203 0.000000178 31 6 0.000001056 -0.000000324 0.000000379 32 1 -0.000001011 0.000000473 -0.000000484 33 1 -0.000000223 0.000000368 -0.000000441 34 1 -0.000000415 -0.000000064 0.000000132 35 1 -0.000001100 -0.000000207 0.000000395 36 1 -0.000000203 0.000000049 -0.000000048 37 1 0.000000813 -0.000000116 0.000000045 38 1 0.000001042 -0.000000183 0.000000114 39 1 0.000001275 -0.000000289 0.000000228 40 1 0.000000558 -0.000000268 0.000000281 41 1 0.000000321 -0.000000167 0.000000177 42 1 -0.000000417 0.000000327 -0.000000367 43 1 -0.000000141 0.000000359 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000448 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 0.000000013 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 8.64D-12 DEPred=-1.39D-12 R=-6.20D+00 Trust test=-6.20D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00071 0.00353 0.00416 0.00490 0.00880 Eigenvalues --- 0.01242 0.01506 0.01532 0.01711 0.01786 Eigenvalues --- 0.01816 0.01873 0.01943 0.02019 0.02061 Eigenvalues --- 0.02063 0.02082 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02260 Eigenvalues --- 0.02289 0.02317 0.02395 0.02482 0.02505 Eigenvalues --- 0.02562 0.03437 0.04590 0.04704 0.04960 Eigenvalues --- 0.05515 0.06192 0.06409 0.07255 0.07415 Eigenvalues --- 0.07873 0.08219 0.09461 0.12560 0.12893 Eigenvalues --- 0.15533 0.15562 0.15794 0.15932 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16025 0.16109 Eigenvalues --- 0.16210 0.16633 0.19058 0.20528 0.22043 Eigenvalues --- 0.22562 0.22917 0.23242 0.23385 0.23689 Eigenvalues --- 0.23888 0.24336 0.24481 0.24748 0.24905 Eigenvalues --- 0.25079 0.25148 0.25466 0.25829 0.26018 Eigenvalues --- 0.27108 0.28374 0.31938 0.33350 0.34067 Eigenvalues --- 0.34443 0.34616 0.34956 0.35209 0.35318 Eigenvalues --- 0.35358 0.35383 0.35456 0.35553 0.35686 Eigenvalues --- 0.35846 0.35913 0.36385 0.36589 0.39615 Eigenvalues --- 0.40226 0.40662 0.41006 0.41746 0.42387 Eigenvalues --- 0.43254 0.43707 0.44540 0.45344 0.45580 Eigenvalues --- 0.46190 0.46493 0.46661 0.46966 0.48928 Eigenvalues --- 0.49365 0.50874 0.51552 0.52111 0.52158 Eigenvalues --- 0.53301 0.53970 0.54547 0.55746 0.56616 Eigenvalues --- 0.59881 0.65738 1.26340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.39772335D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.06174380D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 -0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 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2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07596 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09504 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02125 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11817 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06465 0.00000 0.00000 0.00004 0.00004 -3.06461 D80 0.07638 0.00000 0.00000 0.00004 0.00004 0.07642 D81 0.08929 0.00000 0.00000 0.00005 0.00005 0.08934 D82 -3.05286 0.00000 0.00000 0.00005 0.00005 -3.05282 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.163748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185013 5.343645 7.723417 2 9 0 -0.334116 7.422719 1.451698 3 9 0 2.955968 10.171521 4.811726 4 8 0 2.720116 5.928159 5.038282 5 1 0 1.770434 5.750530 5.006993 6 7 0 5.167099 6.083873 1.617366 7 7 0 4.921046 8.146128 2.518987 8 7 0 4.750317 7.190790 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948855 11 6 0 5.168075 7.431320 1.436420 12 6 0 4.896394 5.971331 2.903402 13 6 0 4.418109 7.541565 4.817750 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016692 8.106831 4.121853 16 6 0 1.203528 7.406198 3.225190 17 6 0 0.442694 8.112288 2.303929 18 6 0 0.410099 9.510526 2.297118 19 6 0 1.250249 10.170822 3.163115 20 6 0 2.055333 9.499671 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204847 7.114839 7.599079 23 6 0 1.744932 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085467 6.428454 12.149895 27 6 0 0.734293 6.901978 13.404189 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736402 9.169570 12.537552 30 6 0 1.087102 8.685719 11.287544 31 6 0 0.194524 8.770003 14.897421 32 1 0 5.362267 7.900683 0.481601 33 1 0 4.796889 5.055710 3.467990 34 1 0 1.194179 6.323790 3.179583 35 1 0 -0.316568 10.017964 1.664577 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578737 4.609837 9.955989 38 1 0 1.225356 5.360696 12.018145 39 1 0 0.598334 6.214083 14.231574 40 1 0 0.599327 10.233985 12.694948 41 1 0 1.227890 9.367153 10.456071 42 1 0 4.677161 8.589128 4.958066 43 1 0 5.001280 6.923781 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664214 5.639317 4.208877 4.810200 7 N 6.513515 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635492 4.766103 4.205658 4.230723 10 N 9.354796 14.603805 11.592305 11.725909 11.615012 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565799 5.618914 5.004852 3.048895 3.774318 13 C 4.273228 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830270 19 C 6.706100 3.604335 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395146 6.632346 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994579 9.756605 7.090989 6.362629 6.286634 26 C 4.688232 10.837675 8.447370 7.314193 7.207622 27 C 6.066643 12.011440 9.458127 8.653335 8.538871 28 C 6.771053 12.215350 9.308770 9.142209 9.043040 29 C 6.317600 11.273582 8.100541 8.407194 8.334769 30 C 5.007781 10.017929 6.901919 7.023115 6.966176 31 C 8.195628 13.523390 10.550406 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624513 6.164705 33 H 5.001346 5.999614 5.600548 2.745900 3.465651 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159381 7.700164 5.217716 5.082370 38 H 4.400673 10.878129 8.835810 7.160643 7.043106 39 H 6.755096 12.870722 10.485862 9.439298 9.310296 40 H 7.151640 11.626917 8.228174 9.036726 8.976498 41 H 4.957026 9.343416 5.957508 6.588312 6.562528 42 H 4.938737 6.226397 2.342624 3.304120 4.063138 43 H 3.917386 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504429 3.317528 2.957900 4.649029 12.061810 16 C 4.477002 3.855666 3.561110 5.577345 12.911170 17 C 5.187084 4.483640 4.554395 6.619287 13.696534 18 C 5.901954 4.717992 5.056897 6.860353 13.665546 19 C 5.868067 4.241348 4.606465 6.137781 12.895853 20 C 5.216099 3.514283 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479318 7.989640 6.829189 2.306809 7.773880 24 C 8.883823 8.036628 7.014008 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301002 10.507924 9.461355 3.719364 4.831937 27 C 12.619361 11.728786 10.727912 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182080 10.905517 10.120242 4.214065 3.512403 30 C 10.813341 9.585295 8.770178 2.828964 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275766 4.200814 3.671068 5.784936 13.146256 35 H 6.749067 5.627289 6.073854 7.770425 14.311130 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675359 3.343944 7.714775 38 H 11.146145 10.566492 9.434367 4.079136 5.631119 39 H 13.416737 12.633421 11.584826 5.824413 3.488199 40 H 12.680726 11.251070 10.571950 4.851567 3.494553 41 H 10.218611 8.838982 8.129057 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570557 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042899 7.011555 6.164719 7.039642 26 C 11.508778 10.011482 8.130552 7.303066 8.254308 27 C 12.773649 11.333830 9.365175 8.560964 9.447644 28 C 13.039954 11.775557 9.625854 8.842439 9.595826 29 C 12.078756 10.970465 8.706360 7.933864 8.578610 30 C 10.736503 9.600648 7.366338 6.560868 7.248888 31 C 14.412731 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068285 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911984 6.561902 5.689039 6.816004 38 H 11.480654 9.845199 8.172855 7.352304 8.397554 39 H 13.641120 12.118570 10.245633 9.450731 10.382712 40 H 12.469275 11.511272 9.158738 8.425354 8.946042 41 H 10.031281 9.057171 6.730597 5.944535 6.506377 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288918 23 C 6.442499 7.632140 8.228904 7.774988 6.664257 24 C 6.548166 7.632995 7.998591 7.380338 6.304190 25 C 7.851428 8.846642 9.090265 8.413626 7.413070 26 C 8.978880 10.009570 10.345652 9.736257 8.728368 27 C 10.202276 11.169854 11.413880 10.762488 9.809613 28 C 10.435855 11.302315 11.375269 10.634160 9.760380 29 C 9.489350 10.292285 10.251303 9.441748 8.608129 30 C 8.164085 9.024933 9.053530 8.260660 7.359587 31 C 11.794872 12.613097 12.623885 11.864686 11.042349 32 H 5.006687 5.250510 5.514677 5.408580 5.112417 33 H 4.300697 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298223 8.491865 9.167376 8.784964 7.691973 38 H 9.027769 10.126688 10.601137 10.077177 9.028350 39 H 11.087285 12.078747 12.382779 11.772492 10.809146 40 H 9.901401 10.606573 10.424686 9.554242 8.809713 41 H 7.492101 8.285447 8.201089 7.337138 6.473069 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736461 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968492 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032360 11.374395 33 H 4.663705 5.293825 6.643466 7.240341 8.685824 34 H 3.877741 4.602081 6.253339 6.588730 7.958013 35 H 6.017130 7.071350 9.156692 8.892021 9.919586 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218782 4.854335 2.718673 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470594 3.766932 4.062398 2.666906 2.147770 42 H 2.704138 3.906508 6.124155 5.929362 7.120865 43 H 2.774187 3.498322 5.239629 5.405987 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514294 13.762588 13.980086 12.975155 11.647391 33 H 9.541203 10.892265 11.450227 10.754922 9.385356 34 H 8.971582 10.251261 10.625563 9.791813 8.445662 35 H 11.171042 12.191479 12.097580 10.956738 9.815634 36 H 6.257587 7.326759 7.313278 6.217134 4.919645 37 H 2.892042 4.225764 5.273532 5.307086 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324132 9.472574 9.582962 8.562423 7.277372 43 H 7.728042 8.977296 9.336687 8.525137 7.200939 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209477 3.830238 0.000000 35 H 13.301383 6.175069 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606117 10.719551 7.255992 7.000371 10.079064 38 H 4.579980 12.516286 9.271139 8.890934 11.457053 39 H 2.671917 14.649281 11.611393 11.068586 13.161914 40 H 2.675443 13.315245 11.382917 10.304642 11.070439 41 H 4.598915 10.896498 8.953188 7.887362 8.949820 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710535 5.131028 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615562 2.222872 0.000000 39 H 8.329430 4.670699 2.453710 0.000000 40 H 6.537870 6.331839 4.959730 4.303583 0.000000 41 H 4.106031 4.796377 4.300207 4.959094 2.481745 42 H 2.686455 7.100296 8.496025 10.405557 8.899080 43 H 3.321997 6.072241 7.688380 9.799405 9.056388 41 42 43 41 H 0.000000 42 H 6.536884 0.000000 43 H 6.686816 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436674849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3236 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1770 1235. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.93D-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 0.000000384 0.000000002 -0.000000028 2 9 -0.000000809 -0.000000218 0.000000376 3 9 -0.000000640 0.000000113 -0.000000095 4 8 -0.000000077 0.000000112 -0.000000100 5 1 -0.000000079 -0.000000022 0.000000033 6 7 -0.000000643 0.000000435 -0.000000502 7 7 -0.000000712 0.000000387 -0.000000401 8 7 -0.000000487 0.000000353 -0.000000416 9 7 0.000000256 -0.000000056 0.000000044 10 7 0.000001189 -0.000000401 0.000000358 11 6 -0.000000811 0.000000426 -0.000000458 12 6 -0.000000394 0.000000392 -0.000000413 13 6 -0.000000327 0.000000295 -0.000000345 14 6 -0.000000240 0.000000098 -0.000000129 15 6 -0.000000490 0.000000011 0.000000031 16 6 -0.000000532 -0.000000053 0.000000143 17 6 -0.000000747 -0.000000119 0.000000274 18 6 -0.000000924 -0.000000138 0.000000305 19 6 -0.000000894 -0.000000075 0.000000159 20 6 -0.000000637 0.000000050 0.000000054 21 6 -0.000000093 0.000000073 -0.000000072 22 6 0.000000157 -0.000000030 -0.000000010 23 6 0.000000622 -0.000000086 0.000000027 24 6 0.000000523 -0.000000110 0.000000093 25 6 0.000000660 -0.000000165 0.000000126 26 6 0.000000934 -0.000000197 0.000000139 27 6 0.000001065 -0.000000288 0.000000201 28 6 0.000000942 -0.000000297 0.000000230 29 6 0.000000673 -0.000000232 0.000000229 30 6 0.000000540 -0.000000206 0.000000173 31 6 0.000001055 -0.000000328 0.000000365 32 1 -0.000001012 0.000000469 -0.000000481 33 1 -0.000000221 0.000000358 -0.000000435 34 1 -0.000000419 -0.000000064 0.000000129 35 1 -0.000001078 -0.000000219 0.000000416 36 1 -0.000000204 0.000000055 -0.000000041 37 1 0.000000816 -0.000000113 0.000000044 38 1 0.000001032 -0.000000185 0.000000113 39 1 0.000001271 -0.000000290 0.000000224 40 1 0.000000565 -0.000000262 0.000000281 41 1 0.000000331 -0.000000157 0.000000169 42 1 -0.000000414 0.000000327 -0.000000368 43 1 -0.000000130 0.000000354 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000448 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 0.000000007 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 82 DE= 1.05D-11 DEPred=-3.16D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00073 0.00343 0.00416 0.00487 0.00886 Eigenvalues --- 0.01244 0.01506 0.01531 0.01711 0.01786 Eigenvalues --- 0.01817 0.01871 0.01956 0.02020 0.02062 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02252 Eigenvalues --- 0.02289 0.02317 0.02395 0.02482 0.02505 Eigenvalues --- 0.02564 0.03440 0.04588 0.04704 0.04960 Eigenvalues --- 0.05515 0.06171 0.06415 0.07255 0.07414 Eigenvalues --- 0.07868 0.08225 0.09466 0.12578 0.12882 Eigenvalues --- 0.15535 0.15566 0.15806 0.15931 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16026 0.16113 Eigenvalues --- 0.16210 0.16623 0.19057 0.20541 0.22044 Eigenvalues --- 0.22559 0.22924 0.23246 0.23372 0.23688 Eigenvalues --- 0.23891 0.24338 0.24478 0.24754 0.24906 Eigenvalues --- 0.25079 0.25149 0.25472 0.25830 0.26016 Eigenvalues --- 0.27123 0.28373 0.31930 0.33354 0.34087 Eigenvalues --- 0.34447 0.34615 0.34955 0.35209 0.35319 Eigenvalues --- 0.35358 0.35382 0.35456 0.35553 0.35687 Eigenvalues --- 0.35847 0.35913 0.36404 0.36588 0.39622 Eigenvalues --- 0.40194 0.40634 0.41025 0.41733 0.42387 Eigenvalues --- 0.43238 0.43701 0.44556 0.45343 0.45577 Eigenvalues --- 0.46189 0.46490 0.46662 0.46963 0.48931 Eigenvalues --- 0.49370 0.50848 0.51573 0.52080 0.52147 Eigenvalues --- 0.53296 0.53988 0.54574 0.55755 0.56624 Eigenvalues --- 0.59890 0.65763 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.23114032D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31633269D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89545 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 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0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06461 -0.00000 0.00000 -0.00002 -0.00002 -3.06463 D80 0.07642 -0.00000 0.00000 -0.00002 -0.00002 0.07640 D81 0.08934 -0.00000 0.00000 -0.00002 -0.00002 0.08931 D82 -3.05282 -0.00000 0.00000 -0.00002 -0.00002 -3.05284 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.871921D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185019 5.343645 7.723418 2 9 0 -0.334116 7.422707 1.451700 3 9 0 2.955960 10.171522 4.811724 4 8 0 2.720122 5.928160 5.038283 5 1 0 1.770440 5.750527 5.006994 6 7 0 5.167102 6.083879 1.617365 7 7 0 4.921044 8.146134 2.518986 8 7 0 4.750318 7.190796 3.460535 9 7 0 1.882936 7.714798 8.752392 10 7 0 -0.100249 9.168820 15.948855 11 6 0 5.168074 7.431326 1.436419 12 6 0 4.896398 5.971337 2.903402 13 6 0 4.418109 7.541570 4.817749 14 6 0 2.919274 7.320714 5.137350 15 6 0 2.016691 8.106828 4.121853 16 6 0 1.203528 7.406192 3.225191 17 6 0 0.442692 8.112280 2.303930 18 6 0 0.410092 9.510517 2.297118 19 6 0 1.250240 10.170816 3.163114 20 6 0 2.055327 9.499669 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204850 7.114839 7.599079 23 6 0 1.744937 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085442 6.428452 12.149889 27 6 0 0.734267 6.901976 13.404183 28 6 0 0.556931 8.277911 13.604453 29 6 0 0.736428 9.169573 12.537557 30 6 0 1.087127 8.685721 11.287550 31 6 0 0.194524 8.770005 14.897420 32 1 0 5.362264 7.900688 0.481600 33 1 0 4.796896 5.055716 3.467991 34 1 0 1.194183 6.323785 3.179584 35 1 0 -0.316577 10.017953 1.664578 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578746 4.609836 9.955990 38 1 0 1.225309 5.360692 12.018135 39 1 0 0.598288 6.214080 14.231564 40 1 0 0.599372 10.233990 12.694958 41 1 0 1.227934 9.367157 10.456081 42 1 0 4.677158 8.589134 4.958065 43 1 0 5.001283 6.923789 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664212 5.639318 4.208876 4.810199 7 N 6.513516 5.411021 3.635987 4.013767 4.674978 8 N 5.307061 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603805 11.592303 11.725909 11.615013 11 C 7.265217 5.502218 4.877992 4.607103 5.207495 12 C 5.565800 5.618913 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395144 6.632346 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994580 9.756604 7.090988 6.362629 6.286634 26 C 4.688233 10.837663 8.447371 7.314193 7.207618 27 C 6.066643 12.011430 9.458128 8.653335 8.538868 28 C 6.771053 12.215349 9.308769 9.142209 9.043040 29 C 6.317601 11.273591 8.100538 8.407194 8.334773 30 C 5.007782 10.017938 6.901917 7.023116 6.966180 31 C 8.195628 13.523390 10.550405 10.566803 10.460463 32 H 8.311275 5.798130 5.449492 5.624513 6.164705 33 H 5.001346 5.999613 5.600548 2.745900 3.465650 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427019 9.159380 7.700164 5.217716 5.082370 38 H 4.400674 10.878109 8.835813 7.160644 7.043099 39 H 6.755097 12.870706 10.485863 9.439297 9.310290 40 H 7.151640 11.626933 8.228170 9.036726 8.976504 41 H 4.957026 9.343435 5.957503 6.588313 6.562536 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917388 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649029 12.061809 16 C 4.477001 3.855667 3.561109 5.577345 12.911170 17 C 5.187083 4.483641 4.554394 6.619286 13.696534 18 C 5.901954 4.717993 5.056897 6.860352 13.665545 19 C 5.868066 4.241349 4.606466 6.137780 12.895851 20 C 5.216099 3.514284 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479318 7.989641 6.829190 2.306809 7.773881 24 C 8.883823 8.036629 7.014009 1.343305 6.862383 25 C 10.305275 9.342758 8.376039 2.437985 5.390761 26 C 11.301006 10.507929 9.461362 3.719365 4.831937 27 C 12.619365 11.728791 10.727917 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182076 10.905513 10.120237 4.214064 3.512404 30 C 10.813337 9.585290 8.770173 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275765 4.200814 3.671067 5.784936 13.146257 35 H 6.749067 5.627290 6.073854 7.770424 14.311129 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196834 8.887372 7.675360 3.343944 7.714777 38 H 11.146154 10.566503 9.434378 4.079138 5.631119 39 H 13.416744 12.633429 11.584834 5.824414 3.488199 40 H 12.680719 11.251062 10.571941 4.851566 3.494553 41 H 10.218604 8.838973 8.129047 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531854 3.580003 2.571556 3.620849 23 C 8.840186 7.194199 5.649270 4.742800 5.854504 24 C 9.038709 7.618481 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011556 6.164720 7.039642 26 C 11.508783 10.011487 8.130559 7.303067 8.254305 27 C 12.773653 11.333835 9.365181 8.560965 9.447641 28 C 13.039954 11.775558 9.625854 8.842439 9.595826 29 C 12.078752 10.970461 8.706355 7.933863 8.578612 30 C 10.736499 9.600644 7.366332 6.560867 7.248891 31 C 14.412731 13.183195 10.997614 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068286 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665773 7.911984 6.561903 5.689039 6.816004 38 H 11.480663 9.845209 8.172868 7.352307 8.397549 39 H 13.641127 12.118578 10.245642 9.450732 10.382708 40 H 12.469268 11.511264 9.158728 8.425353 8.946046 41 H 10.031273 9.057162 6.730585 5.944533 6.506383 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442498 7.632138 8.228902 7.774987 6.664256 24 C 6.548166 7.632994 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090264 8.413624 7.413069 26 C 8.978873 10.009561 10.345643 9.736250 8.728365 27 C 10.202270 11.169846 11.413871 10.762482 9.809610 28 C 10.435854 11.302314 11.375267 10.634158 9.760379 29 C 9.489355 10.292292 10.251309 9.441752 8.608130 30 C 8.164090 9.024941 9.053537 8.260664 7.359588 31 C 11.794872 12.613096 12.623884 11.864685 11.042348 32 H 5.006686 5.250510 5.514678 5.408581 5.112417 33 H 4.300696 5.445797 6.360837 6.231851 5.252545 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491864 9.167374 8.784963 7.691972 38 H 9.027758 10.126673 10.601122 10.077168 9.028346 39 H 11.087276 12.078734 12.382767 11.772484 10.809142 40 H 9.901410 10.606586 10.424697 9.554248 8.809715 41 H 7.492113 8.285463 8.201103 7.337147 6.473073 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663704 5.293825 6.643467 7.240342 8.685825 34 H 3.877741 4.602081 6.253338 6.588729 7.958013 35 H 6.017130 7.071349 9.156690 8.892019 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718672 2.747686 2.166441 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406978 41 H 4.470591 3.766930 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929363 7.120866 43 H 2.774187 3.498323 5.239631 5.405989 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514299 13.762592 13.980086 12.975151 11.647388 33 H 9.541209 10.892270 11.450228 10.754918 9.385352 34 H 8.971575 10.251256 10.625563 9.791819 8.445668 35 H 11.171031 12.191469 12.097578 10.956745 9.815642 36 H 6.257589 7.326760 7.313277 6.217131 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315968 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324141 9.472581 9.582962 8.562416 7.277364 43 H 7.728053 8.977305 9.336688 8.525130 7.200930 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209476 3.830237 0.000000 35 H 13.301381 6.175070 7.350082 4.269019 0.000000 36 H 8.629440 6.802324 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255993 7.000370 10.079062 38 H 4.579980 12.516295 9.271149 8.890922 11.457035 39 H 2.671917 14.649288 11.611400 11.068576 13.161898 40 H 2.675443 13.315238 11.382910 10.304652 11.070453 41 H 4.598915 10.896491 8.953180 7.887374 8.949837 42 H 10.904931 4.580619 3.836627 4.519504 6.150282 43 H 10.710535 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615566 2.222868 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537866 6.331842 4.959730 4.303584 0.000000 41 H 4.106026 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496040 10.405568 8.899068 43 H 3.321997 6.072242 7.688399 9.799419 9.056375 41 42 43 41 H 0.000000 42 H 6.536869 0.000000 43 H 6.686799 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436732943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2710 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3114 512. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000392 -0.000000018 -0.000000034 2 9 -0.000000810 -0.000000219 0.000000371 3 9 -0.000000614 0.000000129 -0.000000075 4 8 -0.000000103 0.000000089 -0.000000103 5 1 -0.000000058 -0.000000018 0.000000034 6 7 -0.000000608 0.000000434 -0.000000469 7 7 -0.000000751 0.000000388 -0.000000420 8 7 -0.000000461 0.000000357 -0.000000381 9 7 0.000000267 -0.000000058 0.000000046 10 7 0.000001182 -0.000000396 0.000000372 11 6 -0.000000808 0.000000435 -0.000000462 12 6 -0.000000442 0.000000376 -0.000000452 13 6 -0.000000309 0.000000287 -0.000000335 14 6 -0.000000225 0.000000122 -0.000000125 15 6 -0.000000481 0.000000033 0.000000037 16 6 -0.000000537 -0.000000060 0.000000149 17 6 -0.000000767 -0.000000142 0.000000262 18 6 -0.000000923 -0.000000130 0.000000293 19 6 -0.000000863 -0.000000056 0.000000184 20 6 -0.000000682 0.000000016 0.000000028 21 6 -0.000000096 0.000000045 -0.000000063 22 6 0.000000160 0.000000004 -0.000000011 23 6 0.000000615 -0.000000080 0.000000035 24 6 0.000000511 -0.000000105 0.000000061 25 6 0.000000670 -0.000000165 0.000000138 26 6 0.000000934 -0.000000201 0.000000138 27 6 0.000001071 -0.000000254 0.000000217 28 6 0.000000933 -0.000000286 0.000000258 29 6 0.000000657 -0.000000250 0.000000243 30 6 0.000000535 -0.000000199 0.000000178 31 6 0.000001078 -0.000000355 0.000000296 32 1 -0.000001011 0.000000471 -0.000000479 33 1 -0.000000224 0.000000362 -0.000000434 34 1 -0.000000417 -0.000000058 0.000000130 35 1 -0.000001084 -0.000000221 0.000000412 36 1 -0.000000201 0.000000055 -0.000000046 37 1 0.000000815 -0.000000112 0.000000043 38 1 0.000001040 -0.000000182 0.000000112 39 1 0.000001276 -0.000000287 0.000000217 40 1 0.000000562 -0.000000272 0.000000275 41 1 0.000000323 -0.000000162 0.000000167 42 1 -0.000000412 0.000000325 -0.000000366 43 1 -0.000000135 0.000000358 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000448 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 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 Trust test= 0.00D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00073 0.00346 0.00415 0.00489 0.00883 Eigenvalues --- 0.01243 0.01507 0.01532 0.01710 0.01786 Eigenvalues --- 0.01817 0.01872 0.01952 0.02019 0.02061 Eigenvalues --- 0.02063 0.02080 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02259 Eigenvalues --- 0.02289 0.02317 0.02395 0.02482 0.02505 Eigenvalues --- 0.02563 0.03439 0.04592 0.04706 0.04959 Eigenvalues --- 0.05515 0.06183 0.06413 0.07254 0.07412 Eigenvalues --- 0.07868 0.08222 0.09464 0.12572 0.12886 Eigenvalues --- 0.15535 0.15564 0.15802 0.15930 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16026 0.16111 Eigenvalues --- 0.16210 0.16624 0.19058 0.20547 0.22043 Eigenvalues --- 0.22561 0.22923 0.23242 0.23370 0.23687 Eigenvalues --- 0.23891 0.24338 0.24482 0.24753 0.24906 Eigenvalues --- 0.25079 0.25148 0.25476 0.25829 0.26021 Eigenvalues --- 0.27123 0.28379 0.31924 0.33356 0.34081 Eigenvalues --- 0.34444 0.34614 0.34955 0.35209 0.35319 Eigenvalues --- 0.35358 0.35383 0.35456 0.35554 0.35687 Eigenvalues --- 0.35848 0.35913 0.36399 0.36587 0.39629 Eigenvalues --- 0.40243 0.40652 0.41020 0.41738 0.42388 Eigenvalues --- 0.43241 0.43708 0.44547 0.45345 0.45578 Eigenvalues --- 0.46185 0.46487 0.46662 0.46962 0.48928 Eigenvalues --- 0.49372 0.50839 0.51567 0.52090 0.52149 Eigenvalues --- 0.53285 0.53988 0.54574 0.55767 0.56621 Eigenvalues --- 0.59886 0.65758 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.76364747D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.33516820D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 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-0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92958 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06463 0.00000 0.00000 0.00003 0.00003 -3.06461 D80 0.07640 0.00000 0.00000 0.00003 0.00003 0.07643 D81 0.08931 0.00000 0.00000 0.00003 0.00003 0.08934 D82 -3.05284 0.00000 0.00000 0.00003 0.00003 -3.05281 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.309993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185011 5.343645 7.723417 2 9 0 -0.334114 7.422722 1.451697 3 9 0 2.955969 10.171521 4.811726 4 8 0 2.720114 5.928160 5.038282 5 1 0 1.770432 5.750531 5.006992 6 7 0 5.167099 6.083871 1.617366 7 7 0 4.921047 8.146127 2.518988 8 7 0 4.750317 7.190789 3.460537 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168818 15.948856 11 6 0 5.168075 7.431319 1.436421 12 6 0 4.896392 5.971330 2.903402 13 6 0 4.418108 7.541564 4.817750 14 6 0 2.919272 7.320713 5.137349 15 6 0 2.016693 8.106832 4.121852 16 6 0 1.203528 7.406200 3.225189 17 6 0 0.442695 8.112290 2.303928 18 6 0 0.410101 9.510528 2.297117 19 6 0 1.250251 10.170823 3.163114 20 6 0 2.055334 9.499672 4.037473 21 6 0 2.567857 7.838285 6.474456 22 6 0 2.204846 7.114839 7.599079 23 6 0 1.744931 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085473 6.428454 12.149897 27 6 0 0.734298 6.901978 13.404190 28 6 0 0.556931 8.277910 13.604454 29 6 0 0.736397 9.169570 12.537551 30 6 0 1.087097 8.685719 11.287543 31 6 0 0.194524 8.770003 14.897421 32 1 0 5.362269 7.900681 0.481602 33 1 0 4.796887 5.055709 3.467991 34 1 0 1.194179 6.323792 3.179582 35 1 0 -0.316565 10.017967 1.664576 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578736 4.609837 9.955989 38 1 0 1.225366 5.360697 12.018148 39 1 0 0.598344 6.214084 14.231577 40 1 0 0.599318 10.233984 12.694946 41 1 0 1.227880 9.367153 10.456069 42 1 0 4.677161 8.589126 4.958067 43 1 0 5.001279 6.923779 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071282 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664213 5.639318 4.208877 4.810200 7 N 6.513515 5.411021 3.635986 4.013767 4.674978 8 N 5.307059 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635494 4.766103 4.205658 4.230723 10 N 9.354796 14.603807 11.592305 11.725909 11.615012 11 C 7.265216 5.502218 4.877992 4.607103 5.207495 12 C 5.565799 5.618914 5.004852 3.048895 3.774318 13 C 4.273227 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827185 18 C 7.068094 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395147 6.632347 4.444831 4.353584 24 C 2.561577 8.533303 6.093214 4.903706 4.851043 25 C 3.994579 9.756607 7.090989 6.362629 6.286634 26 C 4.688232 10.837679 8.447369 7.314193 7.207623 27 C 6.066643 12.011444 9.458127 8.653335 8.538872 28 C 6.771053 12.215351 9.308770 9.142209 9.043040 29 C 6.317600 11.273582 8.100542 8.407194 8.334769 30 C 5.007781 10.017928 6.901920 7.023115 6.966175 31 C 8.195628 13.523392 10.550406 10.566802 10.460463 32 H 8.311274 5.798130 5.449492 5.624514 6.164706 33 H 5.001345 5.999614 5.600548 2.745900 3.465651 34 H 4.752775 2.555174 4.535727 2.437164 2.000031 35 H 8.050884 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159383 7.700164 5.217716 5.082371 38 H 4.400673 10.878135 8.835809 7.160643 7.043108 39 H 6.755096 12.870728 10.485862 9.439298 9.310297 40 H 7.151640 11.626915 8.228175 9.036726 8.976497 41 H 4.957026 9.343413 5.957509 6.588312 6.562526 42 H 4.938737 6.226397 2.342624 3.304120 4.063138 43 H 3.917385 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374305 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649029 12.061810 16 C 4.477001 3.855666 3.561110 5.577346 12.911171 17 C 5.187084 4.483640 4.554394 6.619288 13.696536 18 C 5.901954 4.717992 5.056897 6.860354 13.665548 19 C 5.868067 4.241348 4.606465 6.137782 12.895854 20 C 5.216099 3.514284 3.595376 5.044398 12.109378 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829188 2.306809 7.773880 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376037 2.437985 5.390760 26 C 11.301000 10.507922 9.461354 3.719364 4.831937 27 C 12.619360 11.728785 10.727910 4.859966 3.508612 28 C 13.029110 11.914295 11.030203 5.061412 2.592648 29 C 12.182080 10.905518 10.120243 4.214065 3.512404 30 C 10.813341 9.585296 8.770178 2.828964 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275766 4.200814 3.671067 5.784936 13.146257 35 H 6.749067 5.627290 6.073854 7.770426 14.311132 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196833 8.887371 7.675359 3.343944 7.714775 38 H 11.146142 10.566490 9.434364 4.079136 5.631120 39 H 13.416735 12.633420 11.584824 5.824413 3.488199 40 H 12.680727 11.251072 10.571951 4.851568 3.494553 41 H 10.218613 8.838984 8.129059 2.462091 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570556 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194197 5.649268 4.742800 5.854506 24 C 9.038708 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042898 7.011555 6.164719 7.039643 26 C 11.508777 10.011480 8.130550 7.303065 8.254309 27 C 12.773648 11.333829 9.365174 8.560964 9.447645 28 C 13.039953 11.775557 9.625854 8.842439 9.595827 29 C 12.078757 10.970466 8.706361 7.933864 8.578610 30 C 10.736504 9.600649 7.366339 6.560868 7.248888 31 C 14.412731 13.183195 10.997613 10.236391 10.948652 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911983 6.561902 5.689039 6.816005 38 H 11.480652 9.845196 8.172852 7.352303 8.397555 39 H 13.641119 12.118568 10.245630 9.450731 10.382714 40 H 12.469277 11.511273 9.158739 8.425355 8.946042 41 H 10.031283 9.057172 6.730600 5.944535 6.506377 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669101 6.088615 5.470655 4.288918 23 C 6.442500 7.632141 8.228905 7.774989 6.664258 24 C 6.548168 7.632997 7.998592 7.380339 6.304191 25 C 7.851429 8.846643 9.090267 8.413627 7.413071 26 C 8.978882 10.009574 10.345655 9.736259 8.728369 27 C 10.202278 11.169857 11.413883 10.762490 9.809614 28 C 10.435856 11.302316 11.375270 10.634161 9.760381 29 C 9.489350 10.292285 10.251303 9.441748 8.608129 30 C 8.164084 9.024933 9.053530 8.260660 7.359587 31 C 11.794874 12.613098 12.623887 11.864688 11.042350 32 H 5.006687 5.250510 5.514677 5.408580 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298225 8.491867 9.167377 8.784965 7.691973 38 H 9.027772 10.126693 10.601141 10.077180 9.028351 39 H 11.087288 12.078751 12.382783 11.772495 10.809147 40 H 9.901400 10.606572 10.424684 9.554241 8.809713 41 H 7.492099 8.285445 8.201087 7.337137 6.473068 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736461 3.022577 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968492 3.758871 2.422725 30 C 5.106525 4.161947 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032360 11.374395 33 H 4.663704 5.293824 6.643465 7.240340 8.685823 34 H 3.877741 4.602082 6.253340 6.588731 7.958015 35 H 6.017130 7.071350 9.156694 8.892023 9.919587 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218781 4.854335 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950469 6.186651 5.913618 4.627111 3.406977 41 H 4.470595 3.766932 4.062398 2.666906 2.147770 42 H 2.704138 3.906508 6.124155 5.929361 7.120865 43 H 2.774187 3.498322 5.239628 5.405986 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514293 13.762587 13.980086 12.975156 11.647392 33 H 9.541201 10.892263 11.450226 10.754922 9.385356 34 H 8.971584 10.251264 10.625564 9.791813 8.445662 35 H 11.171046 12.191483 12.097581 10.956738 9.815633 36 H 6.257587 7.326759 7.313278 6.217134 4.919646 37 H 2.892043 4.225764 5.273532 5.307086 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324130 9.472573 9.582962 8.562424 7.277373 43 H 7.728039 8.977293 9.336686 8.525138 7.200940 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012120 5.209477 3.830238 0.000000 35 H 13.301384 6.175069 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606117 10.719551 7.255991 7.000373 10.079066 38 H 4.579980 12.516284 9.271136 8.890938 11.457058 39 H 2.671917 14.649280 11.611390 11.068589 13.161919 40 H 2.675443 13.315246 11.382918 10.304641 11.070437 41 H 4.598915 10.896500 8.953189 7.887360 8.949817 42 H 10.904930 4.580619 3.836626 4.519504 6.150282 43 H 10.710534 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615562 2.222872 0.000000 39 H 8.329430 4.670699 2.453710 0.000000 40 H 6.537871 6.331838 4.959730 4.303583 0.000000 41 H 4.106032 4.796377 4.300207 4.959094 2.481745 42 H 2.686456 7.100296 8.496022 10.405554 8.899082 43 H 3.321997 6.072240 7.688375 9.799402 9.056390 41 42 43 41 H 0.000000 42 H 6.536887 0.000000 43 H 6.686819 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436475549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000024 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3338 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2596 1766. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000000004 -0.000000029 2 9 -0.000000814 -0.000000223 0.000000373 3 9 -0.000000621 0.000000127 -0.000000080 4 8 -0.000000080 0.000000101 -0.000000112 5 1 -0.000000079 -0.000000022 0.000000035 6 7 -0.000000643 0.000000435 -0.000000486 7 7 -0.000000716 0.000000395 -0.000000399 8 7 -0.000000490 0.000000359 -0.000000415 9 7 0.000000259 -0.000000059 0.000000047 10 7 0.000001186 -0.000000398 0.000000364 11 6 -0.000000811 0.000000419 -0.000000453 12 6 -0.000000391 0.000000381 -0.000000431 13 6 -0.000000325 0.000000303 -0.000000348 14 6 -0.000000233 0.000000107 -0.000000131 15 6 -0.000000484 0.000000009 0.000000034 16 6 -0.000000528 -0.000000063 0.000000150 17 6 -0.000000752 -0.000000126 0.000000273 18 6 -0.000000930 -0.000000141 0.000000293 19 6 -0.000000885 -0.000000043 0.000000164 20 6 -0.000000655 0.000000024 0.000000052 21 6 -0.000000098 0.000000075 -0.000000060 22 6 0.000000155 -0.000000024 -0.000000007 23 6 0.000000622 -0.000000078 0.000000032 24 6 0.000000527 -0.000000116 0.000000075 25 6 0.000000658 -0.000000170 0.000000129 26 6 0.000000931 -0.000000201 0.000000142 27 6 0.000001060 -0.000000286 0.000000195 28 6 0.000000934 -0.000000287 0.000000252 29 6 0.000000680 -0.000000237 0.000000229 30 6 0.000000540 -0.000000192 0.000000176 31 6 0.000001066 -0.000000338 0.000000339 32 1 -0.000001013 0.000000471 -0.000000480 33 1 -0.000000221 0.000000360 -0.000000437 34 1 -0.000000418 -0.000000063 0.000000127 35 1 -0.000001081 -0.000000218 0.000000413 36 1 -0.000000204 0.000000053 -0.000000040 37 1 0.000000815 -0.000000105 0.000000041 38 1 0.000001031 -0.000000182 0.000000111 39 1 0.000001269 -0.000000292 0.000000220 40 1 0.000000568 -0.000000263 0.000000278 41 1 0.000000333 -0.000000160 0.000000172 42 1 -0.000000415 0.000000323 -0.000000368 43 1 -0.000000132 0.000000354 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000448 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 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= -3.41D-11 DEPred=-1.31D-12 R= 2.60D+01 Trust test= 2.60D+01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00073 0.00345 0.00417 0.00487 0.00886 Eigenvalues --- 0.01245 0.01505 0.01532 0.01711 0.01786 Eigenvalues --- 0.01817 0.01869 0.01958 0.02020 0.02062 Eigenvalues --- 0.02064 0.02077 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02248 Eigenvalues --- 0.02289 0.02317 0.02396 0.02482 0.02506 Eigenvalues --- 0.02563 0.03441 0.04591 0.04705 0.04960 Eigenvalues --- 0.05515 0.06185 0.06415 0.07257 0.07415 Eigenvalues --- 0.07869 0.08224 0.09467 0.12578 0.12881 Eigenvalues --- 0.15527 0.15565 0.15807 0.15929 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16027 0.16113 Eigenvalues --- 0.16210 0.16614 0.19059 0.20564 0.22044 Eigenvalues --- 0.22558 0.22925 0.23243 0.23362 0.23687 Eigenvalues --- 0.23890 0.24339 0.24483 0.24755 0.24906 Eigenvalues --- 0.25079 0.25147 0.25481 0.25829 0.26019 Eigenvalues --- 0.27132 0.28381 0.31921 0.33360 0.34090 Eigenvalues --- 0.34447 0.34613 0.34955 0.35210 0.35319 Eigenvalues --- 0.35358 0.35383 0.35455 0.35554 0.35688 Eigenvalues --- 0.35850 0.35914 0.36412 0.36586 0.39637 Eigenvalues --- 0.40244 0.40654 0.41026 0.41737 0.42388 Eigenvalues --- 0.43236 0.43705 0.44557 0.45346 0.45579 Eigenvalues --- 0.46182 0.46485 0.46664 0.46954 0.48929 Eigenvalues --- 0.49391 0.50833 0.51576 0.52087 0.52148 Eigenvalues --- 0.53272 0.53992 0.54581 0.55779 0.56632 Eigenvalues --- 0.59891 0.65781 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.07145533D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.25446489D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 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0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06461 -0.00000 0.00000 -0.00004 -0.00004 -3.06465 D80 0.07643 -0.00000 0.00000 -0.00004 -0.00004 0.07638 D81 0.08934 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-0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.390389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185023 5.343645 7.723419 2 9 0 -0.334116 7.422698 1.451701 3 9 0 2.955954 10.171522 4.811723 4 8 0 2.720126 5.928160 5.038284 5 1 0 1.770445 5.750525 5.006995 6 7 0 5.167103 6.083884 1.617364 7 7 0 4.921042 8.146139 2.518985 8 7 0 4.750318 7.190800 3.460535 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100248 9.168822 15.948855 11 6 0 5.168073 7.431331 1.436418 12 6 0 4.896400 5.971342 2.903401 13 6 0 4.418110 7.541575 4.817748 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016690 8.106826 4.121853 16 6 0 1.203528 7.406188 3.225192 17 6 0 0.442690 8.112273 2.303931 18 6 0 0.410086 9.510510 2.297119 19 6 0 1.250233 10.170811 3.163114 20 6 0 2.055322 9.499667 4.037473 21 6 0 2.567858 7.838286 6.474457 22 6 0 2.204851 7.114839 7.599080 23 6 0 1.744941 5.491776 9.352807 24 6 0 1.633886 6.832181 9.733938 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085422 6.428450 12.149885 27 6 0 0.734248 6.901975 13.404178 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736447 9.169575 12.537562 30 6 0 1.087146 8.685723 11.287554 31 6 0 0.194524 8.770006 14.897420 32 1 0 5.362262 7.900694 0.481599 33 1 0 4.796900 5.055720 3.467990 34 1 0 1.194186 6.323780 3.179585 35 1 0 -0.316584 10.017943 1.664578 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578753 4.609836 9.955991 38 1 0 1.225272 5.360688 12.018127 39 1 0 0.598253 6.214078 14.231556 40 1 0 0.599407 10.233993 12.694966 41 1 0 1.227968 9.367160 10.456089 42 1 0 4.677156 8.589139 4.958064 43 1 0 5.001285 6.923794 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664211 5.639317 4.208876 4.810199 7 N 6.513517 5.411022 3.635987 4.013768 4.674978 8 N 5.307062 5.471806 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592302 11.725909 11.615014 11 C 7.265218 5.502217 4.877992 4.607104 5.207495 12 C 5.565801 5.618912 5.004852 3.048895 3.774316 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175374 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830268 19 C 6.706098 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204381 2.869040 2.961244 23 C 1.694261 8.395142 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286634 26 C 4.688233 10.837654 8.447372 7.314193 7.207615 27 C 6.066644 12.011422 9.458128 8.653335 8.538866 28 C 6.771053 12.215348 9.308768 9.142210 9.043041 29 C 6.317601 11.273597 8.100536 8.407195 8.334776 30 C 5.007782 10.017945 6.901915 7.023116 6.966183 31 C 8.195629 13.523389 10.550404 10.566803 10.460464 32 H 8.311276 5.798130 5.449492 5.624514 6.164705 33 H 5.001347 5.999611 5.600547 2.745899 3.465649 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217715 5.082370 38 H 4.400674 10.878094 8.835815 7.160644 7.043093 39 H 6.755097 12.870694 10.485865 9.439297 9.310287 40 H 7.151641 11.626945 8.228166 9.036726 8.976509 41 H 4.957027 9.343449 5.957499 6.588313 6.562542 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917390 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947770 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317529 2.957900 4.649028 12.061808 16 C 4.477000 3.855667 3.561109 5.577344 12.911170 17 C 5.187082 4.483641 4.554394 6.619285 13.696533 18 C 5.901953 4.717993 5.056897 6.860352 13.665544 19 C 5.868066 4.241349 4.606465 6.137780 12.895850 20 C 5.216098 3.514284 3.595376 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989642 6.829191 2.306809 7.773882 24 C 8.883824 8.036630 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437984 5.390761 26 C 11.301010 10.507934 9.461366 3.719365 4.831937 27 C 12.619368 11.728794 10.727921 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061411 2.592648 29 C 12.182073 10.905509 10.120234 4.214063 3.512404 30 C 10.813334 9.585286 8.770169 2.828962 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275764 4.200814 3.671067 5.784935 13.146257 35 H 6.749066 5.627291 6.073854 7.770423 14.311127 36 H 6.292050 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887373 7.675361 3.343944 7.714778 38 H 11.146161 10.566511 9.434386 4.079139 5.631119 39 H 13.416749 12.633435 11.584840 5.824415 3.488199 40 H 12.680714 11.251055 10.571935 4.851565 3.494553 41 H 10.218598 8.838966 8.129039 2.462087 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998213 43 H 3.981588 3.228274 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349478 3.974875 3.590000 2.570494 1.398616 17 C 4.852371 4.977799 4.738031 3.845556 2.404651 18 C 5.263291 5.746330 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649271 4.742800 5.854504 24 C 9.038710 7.618482 5.694213 4.797865 5.767734 25 C 10.400503 9.042900 7.011557 6.164720 7.039641 26 C 11.508787 10.011492 8.130565 7.303068 8.254302 27 C 12.773656 11.333839 9.365186 8.560966 9.447639 28 C 13.039954 11.775558 9.625854 8.842439 9.595825 29 C 12.078749 10.970458 8.706351 7.933862 8.578613 30 C 10.736496 9.600641 7.366328 6.560866 7.248893 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179277 34 H 4.478512 3.729192 3.815794 2.793323 2.177989 35 H 6.068285 6.714527 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908668 2.193845 2.672157 37 H 9.665773 7.911985 6.561904 5.689039 6.816003 38 H 11.480670 9.845217 8.172878 7.352309 8.397545 39 H 13.641132 12.118584 10.245649 9.450734 10.382704 40 H 12.469263 11.511259 9.158721 8.425351 8.946049 41 H 10.031267 9.057156 6.730576 5.944531 6.506387 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442497 7.632137 8.228900 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413068 26 C 8.978868 10.009554 10.345636 9.736246 8.728362 27 C 10.202265 11.169839 11.413865 10.762477 9.809608 28 C 10.435854 11.302313 11.375266 10.634157 9.760378 29 C 9.489359 10.292297 10.251313 9.441754 8.608130 30 C 8.164095 9.024946 9.053542 8.260666 7.359589 31 C 11.794872 12.613095 12.623883 11.864683 11.042347 32 H 5.006686 5.250510 5.514678 5.408581 5.112417 33 H 4.300694 5.445796 6.360836 6.231850 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298221 8.491862 9.167373 8.784962 7.691971 38 H 9.027749 10.126661 10.601111 10.077160 9.028343 39 H 11.087269 12.078724 12.382757 11.772477 10.809138 40 H 9.901417 10.606595 10.424706 9.554253 8.809717 41 H 7.492121 8.285474 8.201115 7.337154 6.473076 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472066 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878574 10.032362 11.374396 33 H 4.663704 5.293825 6.643468 7.240343 8.685826 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017130 7.071348 9.156688 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218787 4.854338 2.718671 2.747686 2.166441 39 H 8.166393 6.883478 5.063477 4.656518 3.406753 40 H 6.950464 6.186649 5.913620 4.627111 3.406978 41 H 4.470589 3.766929 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929364 7.120867 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514303 13.762595 13.980086 12.975148 11.647384 33 H 9.541213 10.892274 11.450228 10.754915 9.385349 34 H 8.971570 10.251251 10.625563 9.791823 8.445673 35 H 11.171023 12.191461 12.097576 10.956750 9.815648 36 H 6.257590 7.326761 7.313277 6.217129 4.919640 37 H 2.892041 4.225764 5.273535 5.307090 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324147 9.472586 9.582962 8.562411 7.277358 43 H 7.728061 8.977311 9.336688 8.525124 7.200924 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012119 5.209476 3.830235 0.000000 35 H 13.301379 6.175070 7.350080 4.269019 0.000000 36 H 8.629440 6.802324 5.445444 4.513847 5.832921 37 H 6.606120 10.719552 7.255994 7.000369 10.079061 38 H 4.579980 12.516301 9.271158 8.890913 11.457021 39 H 2.671917 14.649292 11.611407 11.068569 13.161886 40 H 2.675443 13.315232 11.382905 10.304659 11.070464 41 H 4.598915 10.896484 8.953173 7.887383 8.949851 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615569 2.222866 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537863 6.331844 4.959730 4.303583 0.000000 41 H 4.106022 4.796382 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496051 10.405576 8.899058 43 H 3.321997 6.072244 7.688413 9.799430 9.056365 41 42 43 41 H 0.000000 42 H 6.536857 0.000000 43 H 6.686786 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437056080 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000039 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2528. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1905 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2528. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2519 1730. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000396 -0.000000028 -0.000000042 2 9 -0.000000793 -0.000000202 0.000000391 3 9 -0.000000608 0.000000128 -0.000000077 4 8 -0.000000127 0.000000056 -0.000000103 5 1 -0.000000028 -0.000000008 0.000000037 6 7 -0.000000607 0.000000415 -0.000000452 7 7 -0.000000760 0.000000383 -0.000000434 8 7 -0.000000463 0.000000347 -0.000000361 9 7 0.000000271 -0.000000075 0.000000035 10 7 0.000001179 -0.000000395 0.000000376 11 6 -0.000000802 0.000000466 -0.000000466 12 6 -0.000000445 0.000000370 -0.000000467 13 6 -0.000000295 0.000000279 -0.000000336 14 6 -0.000000210 0.000000134 -0.000000112 15 6 -0.000000478 0.000000046 0.000000052 16 6 -0.000000569 -0.000000055 0.000000112 17 6 -0.000000782 -0.000000182 0.000000246 18 6 -0.000000925 -0.000000146 0.000000288 19 6 -0.000000833 -0.000000035 0.000000206 20 6 -0.000000704 0.000000029 0.000000019 21 6 -0.000000103 0.000000025 -0.000000055 22 6 0.000000160 0.000000037 -0.000000015 23 6 0.000000612 -0.000000075 0.000000043 24 6 0.000000503 -0.000000098 0.000000060 25 6 0.000000673 -0.000000169 0.000000141 26 6 0.000000937 -0.000000204 0.000000137 27 6 0.000001080 -0.000000261 0.000000224 28 6 0.000000934 -0.000000289 0.000000251 29 6 0.000000651 -0.000000245 0.000000226 30 6 0.000000530 -0.000000193 0.000000183 31 6 0.000001077 -0.000000351 0.000000305 32 1 -0.000001011 0.000000471 -0.000000480 33 1 -0.000000225 0.000000369 -0.000000433 34 1 -0.000000414 -0.000000053 0.000000134 35 1 -0.000001090 -0.000000217 0.000000408 36 1 -0.000000196 0.000000057 -0.000000054 37 1 0.000000815 -0.000000116 0.000000046 38 1 0.000001046 -0.000000179 0.000000115 39 1 0.000001278 -0.000000286 0.000000217 40 1 0.000000559 -0.000000275 0.000000275 41 1 0.000000318 -0.000000165 0.000000166 42 1 -0.000000410 0.000000326 -0.000000365 43 1 -0.000000144 0.000000363 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 2.14D-11 DEPred=-3.39D-12 R=-6.30D+00 Trust test=-6.30D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00345 0.00415 0.00489 0.00881 Eigenvalues --- 0.01242 0.01507 0.01532 0.01710 0.01786 Eigenvalues --- 0.01817 0.01873 0.01950 0.02019 0.02061 Eigenvalues --- 0.02063 0.02081 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02264 Eigenvalues --- 0.02288 0.02318 0.02395 0.02482 0.02506 Eigenvalues --- 0.02562 0.03442 0.04594 0.04709 0.04959 Eigenvalues --- 0.05514 0.06182 0.06411 0.07253 0.07408 Eigenvalues --- 0.07867 0.08222 0.09464 0.12570 0.12886 Eigenvalues --- 0.15529 0.15563 0.15801 0.15927 0.15973 Eigenvalues --- 0.15992 0.16003 0.16007 0.16026 0.16112 Eigenvalues --- 0.16211 0.16629 0.19058 0.20538 0.22043 Eigenvalues --- 0.22563 0.22921 0.23236 0.23361 0.23686 Eigenvalues --- 0.23890 0.24339 0.24486 0.24753 0.24905 Eigenvalues --- 0.25078 0.25147 0.25484 0.25829 0.26028 Eigenvalues --- 0.27119 0.28381 0.31919 0.33360 0.34076 Eigenvalues --- 0.34443 0.34613 0.34955 0.35209 0.35319 Eigenvalues --- 0.35358 0.35383 0.35455 0.35554 0.35688 Eigenvalues --- 0.35848 0.35914 0.36393 0.36588 0.39627 Eigenvalues --- 0.40249 0.40657 0.41022 0.41738 0.42389 Eigenvalues --- 0.43242 0.43711 0.44543 0.45346 0.45582 Eigenvalues --- 0.46182 0.46490 0.46663 0.46963 0.48930 Eigenvalues --- 0.49376 0.50833 0.51563 0.52088 0.52147 Eigenvalues --- 0.53263 0.53985 0.54583 0.55784 0.56630 Eigenvalues --- 0.59882 0.65749 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.05292940D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.39344784D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06465 0.00000 0.00000 0.00006 0.00006 -3.06459 D80 0.07638 0.00000 0.00000 0.00006 0.00006 0.07645 D81 0.08929 0.00000 0.00000 0.00007 0.00007 0.08936 D82 -3.05286 0.00000 0.00000 0.00007 0.00007 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.153603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185005 5.343645 7.723416 2 9 0 -0.334112 7.422732 1.451692 3 9 0 2.955974 10.171521 4.811727 4 8 0 2.720108 5.928160 5.038281 5 1 0 1.770425 5.750534 5.006991 6 7 0 5.167097 6.083866 1.617368 7 7 0 4.921050 8.146122 2.518990 8 7 0 4.750316 7.190784 3.460538 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100247 9.168816 15.948857 11 6 0 5.168077 7.431313 1.436423 12 6 0 4.896388 5.971325 2.903404 13 6 0 4.418107 7.541560 4.817751 14 6 0 2.919269 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121851 16 6 0 1.203528 7.406205 3.225187 17 6 0 0.442699 8.112298 2.303925 18 6 0 0.410108 9.510536 2.297114 19 6 0 1.250259 10.170828 3.163113 20 6 0 2.055339 9.499674 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204843 7.114839 7.599078 23 6 0 1.744927 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085495 6.428456 12.149902 27 6 0 0.734321 6.901979 13.404196 28 6 0 0.556932 8.277909 13.604454 29 6 0 0.736376 9.169567 12.537547 30 6 0 1.087075 8.685717 11.287539 31 6 0 0.194526 8.770001 14.897422 32 1 0 5.362273 7.900675 0.481604 33 1 0 4.796880 5.055704 3.467992 34 1 0 1.194176 6.323797 3.179579 35 1 0 -0.316556 10.017977 1.664572 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578729 4.609838 9.955988 38 1 0 1.225407 5.360701 12.018157 39 1 0 0.598385 6.214086 14.231587 40 1 0 0.599280 10.233980 12.694939 41 1 0 1.227842 9.367149 10.456061 42 1 0 4.677162 8.589122 4.958069 43 1 0 5.001275 6.923773 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071285 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664212 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635988 4.013767 4.674979 8 N 5.307058 5.471806 3.732314 2.864478 3.653161 9 N 2.602385 7.635497 4.766103 4.205658 4.230723 10 N 9.354796 14.603812 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207496 12 C 5.565797 5.618913 5.004853 3.048895 3.774318 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497487 17 C 6.330241 1.343591 4.104391 4.175375 3.827186 18 C 7.068096 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604334 2.372213 4.865896 4.817620 20 C 5.556579 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658187 4.204382 2.869040 2.961244 23 C 1.694261 8.395152 6.632346 4.444831 4.353585 24 C 2.561577 8.533307 6.093214 4.903706 4.851044 25 C 3.994579 9.756612 7.090989 6.362629 6.286634 26 C 4.688232 10.837692 8.447368 7.314193 7.207627 27 C 6.066643 12.011456 9.458126 8.653335 8.538875 28 C 6.771052 12.215356 9.308771 9.142209 9.043040 29 C 6.317600 11.273578 8.100544 8.407194 8.334766 30 C 5.007781 10.017924 6.901922 7.023115 6.966172 31 C 8.195627 13.523397 10.550407 10.566802 10.460463 32 H 8.311273 5.798129 5.449493 5.624513 6.164706 33 H 5.001343 5.999613 5.600548 2.745900 3.465650 34 H 4.752778 2.555174 4.535727 2.437165 2.000032 35 H 8.050886 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159388 7.700164 5.217716 5.082372 38 H 4.400673 10.878155 8.835806 7.160643 7.043115 39 H 6.755096 12.870745 10.485860 9.439298 9.310302 40 H 7.151639 11.626906 8.228179 9.036725 8.976492 41 H 4.957025 9.343400 5.957512 6.588312 6.562520 42 H 4.938735 6.226396 2.342624 3.304120 4.063138 43 H 3.917383 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947768 6.041538 0.000000 10 N 15.577336 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806707 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122912 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649031 12.061812 16 C 4.477001 3.855666 3.561109 5.577348 12.911174 17 C 5.187083 4.483640 4.554394 6.619290 13.696540 18 C 5.901954 4.717992 5.056897 6.860357 13.665553 19 C 5.868067 4.241349 4.606465 6.137784 12.895858 20 C 5.216099 3.514284 3.595376 5.044399 12.109381 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989638 6.829186 2.306809 7.773880 24 C 8.883821 8.036627 7.014006 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300995 10.507917 9.461348 3.719363 4.831937 27 C 12.619355 11.728781 10.727905 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182083 10.905522 10.120246 4.214065 3.512404 30 C 10.813344 9.585300 8.770182 2.828965 4.834357 31 C 14.432658 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784939 13.146260 35 H 6.749067 5.627289 6.073854 7.770429 14.311138 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675357 3.343944 7.714774 38 H 11.146133 10.566481 9.434353 4.079135 5.631120 39 H 13.416728 12.633413 11.584816 5.824413 3.488199 40 H 12.680732 11.251079 10.571958 4.851569 3.494553 41 H 10.218619 8.838992 8.129067 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792602 11.998213 43 H 3.981588 3.228275 2.077853 4.570554 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974876 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501229 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194195 5.649266 4.742800 5.854507 24 C 9.038707 7.618478 5.694208 4.797864 5.767737 25 C 10.400500 9.042896 7.011553 6.164719 7.039645 26 C 11.508772 10.011474 8.130543 7.303064 8.254313 27 C 12.773643 11.333823 9.365168 8.560963 9.447649 28 C 13.039953 11.775555 9.625852 8.842440 9.595829 29 C 12.078760 10.970468 8.706365 7.933865 8.578610 30 C 10.736507 9.600651 7.366343 6.560869 7.248888 31 C 14.412731 13.183193 10.997612 10.236391 10.948654 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911981 6.561900 5.689039 6.816007 38 H 11.480643 9.845186 8.172840 7.352301 8.397561 39 H 13.641112 12.118560 10.245621 9.450729 10.382719 40 H 12.469283 11.511278 9.158747 8.425357 8.946040 41 H 10.031290 9.057179 6.730609 5.944538 6.506373 42 H 3.739453 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669103 6.088617 5.470657 4.288919 23 C 6.442503 7.632145 8.228908 7.774992 6.664259 24 C 6.548170 7.633000 7.998596 7.380342 6.304192 25 C 7.851432 8.846647 9.090271 8.413630 7.413073 26 C 8.978890 10.009584 10.345665 9.736266 8.728372 27 C 10.202285 11.169867 11.413893 10.762497 9.809618 28 C 10.435859 11.302320 11.375275 10.634164 9.760383 29 C 9.489348 10.292283 10.251301 9.441748 8.608129 30 C 8.164082 9.024929 9.053527 8.260658 7.359587 31 C 11.794877 12.613102 12.623892 11.864691 11.042353 32 H 5.006686 5.250509 5.514677 5.408581 5.112418 33 H 4.300696 5.445797 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298227 8.491870 9.167380 8.784967 7.691975 38 H 9.027784 10.126708 10.601156 10.077189 9.028356 39 H 11.087298 12.078765 12.382797 11.772504 10.809152 40 H 9.901395 10.606565 10.424678 9.554238 8.809712 41 H 7.492092 8.285435 8.201077 7.337131 6.473066 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612635 7.825940 9.878571 10.032359 11.374394 33 H 4.663704 5.293823 6.643462 7.240338 8.685821 34 H 3.877742 4.602083 6.253343 6.588734 7.958017 35 H 6.017131 7.071353 9.156698 8.892027 9.919592 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854333 2.718674 2.747685 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906507 6.124153 5.929359 7.120863 43 H 2.774186 3.498320 5.239624 5.405983 6.718518 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514289 13.762583 13.980086 12.975159 11.647396 33 H 9.541194 10.892257 11.450224 10.754924 9.385358 34 H 8.971592 10.251271 10.625567 9.791811 8.445659 35 H 11.171059 12.191495 12.097587 10.956735 9.815630 36 H 6.257585 7.326758 7.313279 6.217136 4.919648 37 H 2.892043 4.225764 5.273531 5.307084 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324122 9.472566 9.582961 8.562429 7.277379 43 H 7.728029 8.977284 9.336684 8.525143 7.200945 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012122 5.209476 3.830237 0.000000 35 H 13.301390 6.175069 7.350082 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000375 10.079070 38 H 4.579980 12.516276 9.271125 8.890950 11.457076 39 H 2.671917 14.649274 11.611381 11.068599 13.161936 40 H 2.675443 13.315252 11.382923 10.304635 11.070429 41 H 4.598915 10.896506 8.953195 7.887352 8.949806 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615558 2.222875 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537874 6.331836 4.959730 4.303584 0.000000 41 H 4.106036 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100294 8.496008 10.405544 8.899092 43 H 3.321998 6.072237 7.688357 9.799388 9.056400 41 42 43 41 H 0.000000 42 H 6.536899 0.000000 43 H 6.686831 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435944398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000056 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2133 404. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000000006 -0.000000049 2 9 -0.000000815 -0.000000223 0.000000373 3 9 -0.000000650 0.000000102 -0.000000100 4 8 -0.000000117 0.000000087 -0.000000113 5 1 -0.000000048 -0.000000021 0.000000039 6 7 -0.000000653 0.000000421 -0.000000483 7 7 -0.000000719 0.000000405 -0.000000398 8 7 -0.000000493 0.000000356 -0.000000422 9 7 0.000000259 -0.000000058 0.000000012 10 7 0.000001182 -0.000000394 0.000000377 11 6 -0.000000805 0.000000421 -0.000000444 12 6 -0.000000382 0.000000378 -0.000000437 13 6 -0.000000321 0.000000308 -0.000000351 14 6 -0.000000216 0.000000108 -0.000000115 15 6 -0.000000494 0.000000048 0.000000031 16 6 -0.000000519 -0.000000067 0.000000163 17 6 -0.000000761 -0.000000165 0.000000256 18 6 -0.000000936 -0.000000118 0.000000294 19 6 -0.000000854 -0.000000044 0.000000195 20 6 -0.000000635 0.000000035 0.000000055 21 6 -0.000000110 0.000000094 -0.000000055 22 6 0.000000151 -0.000000015 -0.000000007 23 6 0.000000621 -0.000000083 0.000000034 24 6 0.000000539 -0.000000114 0.000000092 25 6 0.000000651 -0.000000165 0.000000124 26 6 0.000000929 -0.000000210 0.000000167 27 6 0.000001047 -0.000000244 0.000000212 28 6 0.000000925 -0.000000271 0.000000277 29 6 0.000000678 -0.000000264 0.000000265 30 6 0.000000531 -0.000000167 0.000000197 31 6 0.000001095 -0.000000374 0.000000244 32 1 -0.000001016 0.000000470 -0.000000475 33 1 -0.000000218 0.000000367 -0.000000442 34 1 -0.000000417 -0.000000065 0.000000128 35 1 -0.000001087 -0.000000216 0.000000408 36 1 -0.000000201 0.000000039 -0.000000043 37 1 0.000000813 -0.000000113 0.000000046 38 1 0.000001030 -0.000000186 0.000000109 39 1 0.000001273 -0.000000290 0.000000204 40 1 0.000000572 -0.000000277 0.000000269 41 1 0.000000336 -0.000000163 0.000000172 42 1 -0.000000416 0.000000313 -0.000000369 43 1 -0.000000138 0.000000359 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000448 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 0.000000013 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 7.73D-12 DEPred=-7.15D-12 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00340 0.00416 0.00487 0.00886 Eigenvalues --- 0.01245 0.01506 0.01532 0.01710 0.01786 Eigenvalues --- 0.01818 0.01869 0.01960 0.02020 0.02062 Eigenvalues --- 0.02064 0.02076 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02250 Eigenvalues --- 0.02289 0.02318 0.02396 0.02482 0.02506 Eigenvalues --- 0.02563 0.03443 0.04592 0.04708 0.04959 Eigenvalues --- 0.05515 0.06182 0.06417 0.07255 0.07411 Eigenvalues --- 0.07863 0.08224 0.09469 0.12579 0.12874 Eigenvalues --- 0.15521 0.15566 0.15810 0.15927 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16028 0.16113 Eigenvalues --- 0.16210 0.16607 0.19058 0.20568 0.22044 Eigenvalues --- 0.22558 0.22926 0.23242 0.23356 0.23688 Eigenvalues --- 0.23888 0.24341 0.24486 0.24755 0.24906 Eigenvalues --- 0.25078 0.25145 0.25488 0.25829 0.26022 Eigenvalues --- 0.27135 0.28383 0.31912 0.33366 0.34095 Eigenvalues --- 0.34448 0.34613 0.34954 0.35210 0.35318 Eigenvalues --- 0.35358 0.35385 0.35455 0.35554 0.35690 Eigenvalues --- 0.35848 0.35915 0.36425 0.36584 0.39641 Eigenvalues --- 0.40260 0.40667 0.41038 0.41744 0.42388 Eigenvalues --- 0.43232 0.43717 0.44557 0.45344 0.45569 Eigenvalues --- 0.46176 0.46487 0.46665 0.46957 0.48930 Eigenvalues --- 0.49396 0.50800 0.51574 0.52073 0.52146 Eigenvalues --- 0.53265 0.54003 0.54601 0.55799 0.56637 Eigenvalues --- 0.59892 0.65793 1.26340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.10933419D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.40599623D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10621 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 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0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13676 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 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-0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06459 -0.00000 0.00000 -0.00005 -0.00005 -3.06464 D80 0.07645 -0.00000 0.00000 -0.00005 -0.00005 0.07639 D81 0.08936 -0.00000 0.00000 -0.00005 -0.00005 0.08931 D82 -3.05279 -0.00000 0.00000 -0.00005 -0.00005 -3.05285 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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=-4.666804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185020 5.343645 7.723418 2 9 0 -0.334115 7.422704 1.451699 3 9 0 2.955958 10.171522 4.811724 4 8 0 2.720123 5.928160 5.038284 5 1 0 1.770441 5.750527 5.006994 6 7 0 5.167102 6.083880 1.617365 7 7 0 4.921044 8.146136 2.518986 8 7 0 4.750318 7.190797 3.460535 9 7 0 1.882936 7.714798 8.752392 10 7 0 -0.100248 9.168820 15.948855 11 6 0 5.168074 7.431328 1.436419 12 6 0 4.896398 5.971338 2.903402 13 6 0 4.418109 7.541572 4.817749 14 6 0 2.919274 7.320714 5.137350 15 6 0 2.016690 8.106828 4.121853 16 6 0 1.203528 7.406191 3.225191 17 6 0 0.442692 8.112277 2.303930 18 6 0 0.410091 9.510515 2.297117 19 6 0 1.250238 10.170814 3.163114 20 6 0 2.055326 9.499668 4.037472 21 6 0 2.567857 7.838286 6.474456 22 6 0 2.204850 7.114839 7.599079 23 6 0 1.744938 5.491776 9.352806 24 6 0 1.633886 6.832182 9.733938 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085436 6.428451 12.149888 27 6 0 0.734262 6.901975 13.404181 28 6 0 0.556931 8.277911 13.604453 29 6 0 0.736434 9.169574 12.537559 30 6 0 1.087133 8.685722 11.287551 31 6 0 0.194525 8.770005 14.897421 32 1 0 5.362264 7.900690 0.481600 33 1 0 4.796896 5.055717 3.467991 34 1 0 1.194184 6.323783 3.179584 35 1 0 -0.316578 10.017950 1.664576 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578748 4.609836 9.955991 38 1 0 1.225298 5.360691 12.018133 39 1 0 0.598279 6.214079 14.231562 40 1 0 0.599382 10.233991 12.694961 41 1 0 1.227944 9.367158 10.456084 42 1 0 4.677157 8.589136 4.958065 43 1 0 5.001283 6.923790 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664211 5.639317 4.208876 4.810199 7 N 6.513516 5.411022 3.635987 4.013768 4.674979 8 N 5.307061 5.471806 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603806 11.592303 11.725909 11.615013 11 C 7.265217 5.502217 4.877992 4.607103 5.207495 12 C 5.565800 5.618912 5.004852 3.048894 3.774316 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175374 3.827184 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961244 23 C 1.694261 8.395144 6.632346 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994580 9.756604 7.090988 6.362629 6.286634 26 C 4.688233 10.837662 8.447371 7.314193 7.207617 27 C 6.066643 12.011429 9.458128 8.653335 8.538867 28 C 6.771053 12.215350 9.308769 9.142209 9.043040 29 C 6.317601 11.273594 8.100538 8.407194 8.334774 30 C 5.007782 10.017941 6.901916 7.023116 6.966181 31 C 8.195628 13.523391 10.550405 10.566802 10.460463 32 H 8.311275 5.798129 5.449492 5.624514 6.164705 33 H 5.001346 5.999611 5.600547 2.745899 3.465649 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159380 7.700164 5.217715 5.082370 38 H 4.400674 10.878106 8.835814 7.160644 7.043097 39 H 6.755097 12.870704 10.485864 9.439297 9.310289 40 H 7.151640 11.626938 8.228169 9.036726 8.976506 41 H 4.957027 9.343440 5.957502 6.588313 6.562538 42 H 4.938738 6.226396 2.342624 3.304120 4.063138 43 H 3.917388 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577337 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317529 2.957900 4.649029 12.061809 16 C 4.476999 3.855667 3.561109 5.577345 12.911171 17 C 5.187081 4.483641 4.554394 6.619286 13.696535 18 C 5.901953 4.717993 5.056897 6.860353 13.665546 19 C 5.868065 4.241349 4.606465 6.137781 12.895852 20 C 5.216098 3.514284 3.595375 5.044397 12.109376 21 C 5.781466 4.612809 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479318 7.989641 6.829190 2.306809 7.773881 24 C 8.883823 8.036629 7.014009 1.343305 6.862383 25 C 10.305275 9.342758 8.376039 2.437985 5.390760 26 C 11.301007 10.507930 9.461363 3.719365 4.831937 27 C 12.619366 11.728792 10.727918 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182075 10.905512 10.120236 4.214064 3.512403 30 C 10.813336 9.585289 8.770171 2.828963 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275763 4.200814 3.671067 5.784936 13.146257 35 H 6.749065 5.627290 6.073854 7.770425 14.311130 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196834 8.887372 7.675360 3.343944 7.714777 38 H 11.146155 10.566505 9.434380 4.079138 5.631119 39 H 13.416745 12.633430 11.584835 5.824414 3.488199 40 H 12.680717 11.251060 10.571939 4.851566 3.494553 41 H 10.218602 8.838971 8.129045 2.462088 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998213 43 H 3.981588 3.228274 2.077853 4.570558 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349477 3.974875 3.590000 2.570494 1.398616 17 C 4.852370 4.977799 4.738031 3.845556 2.404651 18 C 5.263290 5.746329 5.127820 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847903 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840186 7.194199 5.649270 4.742800 5.854504 24 C 9.038709 7.618481 5.694212 4.797865 5.767734 25 C 10.400502 9.042899 7.011556 6.164719 7.039642 26 C 11.508784 10.011488 8.130560 7.303067 8.254304 27 C 12.773654 11.333836 9.365182 8.560965 9.447641 28 C 13.039953 11.775557 9.625854 8.842439 9.595826 29 C 12.078751 10.970460 8.706354 7.933862 8.578613 30 C 10.736498 9.600643 7.366331 6.560866 7.248892 31 C 14.412730 13.183195 10.997613 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179277 34 H 4.478512 3.729192 3.815794 2.793323 2.177989 35 H 6.068285 6.714527 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665773 7.911984 6.561903 5.689039 6.816004 38 H 11.480665 9.845211 8.172870 7.352307 8.397548 39 H 13.641128 12.118579 10.245643 9.450733 10.382707 40 H 12.469267 11.511263 9.158726 8.425352 8.946047 41 H 10.031272 9.057160 6.730583 5.944532 6.506384 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288917 23 C 6.442498 7.632138 8.228902 7.774987 6.664256 24 C 6.548166 7.632994 7.998590 7.380338 6.304190 25 C 7.851427 8.846641 9.090264 8.413625 7.413069 26 C 8.978872 10.009560 10.345642 9.736250 8.728365 27 C 10.202269 11.169845 11.413871 10.762482 9.809610 28 C 10.435855 11.302315 11.375268 10.634159 9.760379 29 C 9.489357 10.292295 10.251312 9.441753 8.608130 30 C 8.164092 9.024943 9.053539 8.260665 7.359589 31 C 11.794873 12.613097 12.623885 11.864685 11.042349 32 H 5.006686 5.250509 5.514677 5.408580 5.112417 33 H 4.300694 5.445796 6.360836 6.231850 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298223 8.491864 9.167374 8.784963 7.691972 38 H 9.027756 10.126670 10.601120 10.077166 9.028345 39 H 11.087274 12.078732 12.382765 11.772483 10.809141 40 H 9.901413 10.606590 10.424701 9.554251 8.809716 41 H 7.492116 8.285467 8.201108 7.337151 6.473074 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663704 5.293825 6.643466 7.240342 8.685824 34 H 3.877741 4.602081 6.253338 6.588729 7.958013 35 H 6.017130 7.071349 9.156691 8.892020 9.919585 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718671 2.747686 2.166441 39 H 8.166393 6.883477 5.063477 4.656517 3.406753 40 H 6.950465 6.186650 5.913619 4.627111 3.406978 41 H 4.470590 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929363 7.120866 43 H 2.774187 3.498323 5.239631 5.405989 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514300 13.762593 13.980086 12.975150 11.647387 33 H 9.541209 10.892270 11.450227 10.754917 9.385351 34 H 8.971574 10.251255 10.625564 9.791821 8.445670 35 H 11.171030 12.191468 12.097579 10.956748 9.815645 36 H 6.257589 7.326761 7.313277 6.217130 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315968 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324142 9.472582 9.582962 8.562414 7.277362 43 H 7.728055 8.977306 9.336687 8.525128 7.200928 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209476 3.830235 0.000000 35 H 13.301382 6.175069 7.350080 4.269019 0.000000 36 H 8.629440 6.802324 5.445444 4.513847 5.832921 37 H 6.606119 10.719552 7.255992 7.000371 10.079063 38 H 4.579980 12.516296 9.271151 8.890920 11.457032 39 H 2.671917 14.649289 11.611402 11.068575 13.161896 40 H 2.675443 13.315236 11.382909 10.304654 11.070458 41 H 4.598915 10.896489 8.953178 7.887377 8.949843 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710535 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615567 2.222867 0.000000 39 H 8.329433 4.670698 2.453710 0.000000 40 H 6.537865 6.331842 4.959730 4.303583 0.000000 41 H 4.106025 4.796381 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496043 10.405570 8.899065 43 H 3.321997 6.072242 7.688402 9.799422 9.056371 41 42 43 41 H 0.000000 42 H 6.536865 0.000000 43 H 6.686795 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437035022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000045 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3285 3190. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2847 2602. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000397 -0.000000025 -0.000000043 2 9 -0.000000796 -0.000000204 0.000000388 3 9 -0.000000580 0.000000150 -0.000000056 4 8 -0.000000122 0.000000072 -0.000000095 5 1 -0.000000034 -0.000000016 0.000000036 6 7 -0.000000606 0.000000422 -0.000000472 7 7 -0.000000758 0.000000358 -0.000000430 8 7 -0.000000463 0.000000358 -0.000000362 9 7 0.000000281 -0.000000049 0.000000007 10 7 0.000001181 -0.000000395 0.000000375 11 6 -0.000000801 0.000000471 -0.000000470 12 6 -0.000000443 0.000000383 -0.000000452 13 6 -0.000000310 0.000000274 -0.000000331 14 6 -0.000000214 0.000000171 -0.000000122 15 6 -0.000000496 0.000000005 0.000000034 16 6 -0.000000548 -0.000000036 0.000000132 17 6 -0.000000758 -0.000000124 0.000000263 18 6 -0.000000914 -0.000000141 0.000000308 19 6 -0.000000882 -0.000000076 0.000000151 20 6 -0.000000731 -0.000000002 0.000000008 21 6 -0.000000093 0.000000010 -0.000000079 22 6 0.000000161 0.000000039 -0.000000005 23 6 0.000000615 -0.000000106 0.000000038 24 6 0.000000493 -0.000000098 0.000000068 25 6 0.000000675 -0.000000162 0.000000149 26 6 0.000000931 -0.000000222 0.000000155 27 6 0.000001074 -0.000000229 0.000000235 28 6 0.000000929 -0.000000283 0.000000279 29 6 0.000000644 -0.000000257 0.000000258 30 6 0.000000535 -0.000000177 0.000000175 31 6 0.000001085 -0.000000366 0.000000267 32 1 -0.000001010 0.000000469 -0.000000481 33 1 -0.000000226 0.000000363 -0.000000429 34 1 -0.000000417 -0.000000044 0.000000133 35 1 -0.000001074 -0.000000231 0.000000424 36 1 -0.000000198 0.000000056 -0.000000051 37 1 0.000000813 -0.000000127 0.000000055 38 1 0.000001046 -0.000000184 0.000000109 39 1 0.000001279 -0.000000288 0.000000210 40 1 0.000000562 -0.000000276 0.000000269 41 1 0.000000320 -0.000000164 0.000000158 42 1 -0.000000407 0.000000321 -0.000000366 43 1 -0.000000139 0.000000361 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000015 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -1.41D-11 DEPred=-4.67D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00343 0.00415 0.00490 0.00881 Eigenvalues --- 0.01243 0.01507 0.01532 0.01710 0.01787 Eigenvalues --- 0.01817 0.01872 0.01953 0.02019 0.02061 Eigenvalues --- 0.02063 0.02081 0.02127 0.02133 0.02165 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02264 Eigenvalues --- 0.02288 0.02318 0.02396 0.02482 0.02506 Eigenvalues --- 0.02562 0.03444 0.04595 0.04711 0.04959 Eigenvalues --- 0.05514 0.06184 0.06412 0.07254 0.07408 Eigenvalues --- 0.07863 0.08222 0.09464 0.12567 0.12879 Eigenvalues --- 0.15527 0.15564 0.15803 0.15926 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16026 0.16112 Eigenvalues --- 0.16212 0.16627 0.19059 0.20551 0.22043 Eigenvalues --- 0.22561 0.22922 0.23234 0.23351 0.23685 Eigenvalues --- 0.23890 0.24341 0.24491 0.24754 0.24905 Eigenvalues --- 0.25078 0.25148 0.25491 0.25829 0.26033 Eigenvalues --- 0.27125 0.28386 0.31907 0.33367 0.34079 Eigenvalues --- 0.34442 0.34616 0.34956 0.35209 0.35317 Eigenvalues --- 0.35358 0.35386 0.35455 0.35555 0.35693 Eigenvalues --- 0.35847 0.35915 0.36400 0.36585 0.39632 Eigenvalues --- 0.40267 0.40683 0.41032 0.41751 0.42389 Eigenvalues --- 0.43251 0.43708 0.44547 0.45341 0.45573 Eigenvalues --- 0.46178 0.46479 0.46661 0.46957 0.48936 Eigenvalues --- 0.49368 0.50800 0.51576 0.52101 0.52154 Eigenvalues --- 0.53271 0.54010 0.54593 0.55809 0.56641 Eigenvalues --- 0.59884 0.65757 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.05408811D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.44396361D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 -0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06464 0.00000 0.00000 0.00005 0.00005 -3.06459 D80 0.07639 0.00000 0.00000 0.00005 0.00005 0.07645 D81 0.08931 0.00000 0.00000 0.00006 0.00006 0.08936 D82 -3.05285 0.00000 0.00000 0.00006 0.00006 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-4.983756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185005 5.343645 7.723415 2 9 0 -0.334111 7.422732 1.451691 3 9 0 2.955974 10.171520 4.811728 4 8 0 2.720108 5.928160 5.038281 5 1 0 1.770425 5.750534 5.006991 6 7 0 5.167096 6.083865 1.617368 7 7 0 4.921050 8.146122 2.518990 8 7 0 4.750315 7.190784 3.460538 9 7 0 1.882933 7.714798 8.752391 10 7 0 -0.100247 9.168816 15.948857 11 6 0 5.168077 7.431313 1.436423 12 6 0 4.896388 5.971325 2.903404 13 6 0 4.418107 7.541559 4.817751 14 6 0 2.919269 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121851 16 6 0 1.203528 7.406205 3.225187 17 6 0 0.442699 8.112298 2.303924 18 6 0 0.410109 9.510536 2.297114 19 6 0 1.250259 10.170828 3.163113 20 6 0 2.055339 9.499675 4.037473 21 6 0 2.567854 7.838285 6.474456 22 6 0 2.204843 7.114839 7.599078 23 6 0 1.744927 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085496 6.428456 12.149902 27 6 0 0.734323 6.901979 13.404196 28 6 0 0.556932 8.277909 13.604455 29 6 0 0.736375 9.169567 12.537547 30 6 0 1.087074 8.685717 11.287539 31 6 0 0.194526 8.770001 14.897422 32 1 0 5.362274 7.900675 0.481605 33 1 0 4.796879 5.055703 3.467992 34 1 0 1.194176 6.323797 3.179578 35 1 0 -0.316555 10.017977 1.664572 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578729 4.609837 9.955988 38 1 0 1.225410 5.360701 12.018158 39 1 0 0.598387 6.214087 14.231587 40 1 0 0.599277 10.233980 12.694938 41 1 0 1.227840 9.367149 10.456060 42 1 0 4.677162 8.589121 4.958069 43 1 0 5.001274 6.923773 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071285 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664212 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635988 4.013767 4.674979 8 N 5.307058 5.471806 3.732314 2.864478 3.653161 9 N 2.602385 7.635497 4.766102 4.205658 4.230723 10 N 9.354796 14.603812 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207496 12 C 5.565797 5.618912 5.004853 3.048895 3.774318 13 C 4.273225 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542556 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497488 17 C 6.330241 1.343591 4.104391 4.175375 3.827186 18 C 7.068097 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604334 2.372213 4.865896 4.817620 20 C 5.556579 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658187 4.204382 2.869039 2.961244 23 C 1.694261 8.395152 6.632346 4.444831 4.353585 24 C 2.561577 8.533308 6.093214 4.903706 4.851044 25 C 3.994579 9.756612 7.090989 6.362629 6.286635 26 C 4.688232 10.837693 8.447368 7.314193 7.207628 27 C 6.066643 12.011458 9.458126 8.653335 8.538876 28 C 6.771052 12.215357 9.308771 9.142209 9.043040 29 C 6.317600 11.273578 8.100544 8.407194 8.334766 30 C 5.007781 10.017923 6.901922 7.023115 6.966172 31 C 8.195627 13.523397 10.550407 10.566802 10.460463 32 H 8.311273 5.798129 5.449494 5.624514 6.164706 33 H 5.001342 5.999613 5.600548 2.745900 3.465650 34 H 4.752778 2.555174 4.535727 2.437165 2.000032 35 H 8.050887 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159388 7.700164 5.217716 5.082372 38 H 4.400673 10.878157 8.835806 7.160643 7.043115 39 H 6.755096 12.870747 10.485860 9.439298 9.310303 40 H 7.151639 11.626905 8.228179 9.036725 8.976492 41 H 4.957025 9.343399 5.957513 6.588311 6.562520 42 H 4.938735 6.226396 2.342625 3.304120 4.063138 43 H 3.917382 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022108 6.947768 6.041538 0.000000 10 N 15.577336 14.374305 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536566 12 C 1.319029 2.208648 1.348635 6.806707 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122912 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649031 12.061812 16 C 4.477001 3.855666 3.561109 5.577348 12.911174 17 C 5.187083 4.483640 4.554394 6.619291 13.696540 18 C 5.901954 4.717992 5.056897 6.860357 13.665553 19 C 5.868067 4.241349 4.606465 6.137784 12.895858 20 C 5.216099 3.514284 3.595376 5.044399 12.109380 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989638 6.829186 2.306809 7.773880 24 C 8.883821 8.036627 7.014006 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300995 10.507917 9.461347 3.719363 4.831937 27 C 12.619355 11.728780 10.727905 4.859966 3.508612 28 C 13.029109 11.914295 11.030201 5.061412 2.592648 29 C 12.182083 10.905522 10.120246 4.214066 3.512403 30 C 10.813344 9.585300 8.770182 2.828965 4.834357 31 C 14.432658 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275764 4.200813 3.671067 5.784939 13.146260 35 H 6.749066 5.627289 6.073854 7.770430 14.311139 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675357 3.343944 7.714774 38 H 11.146133 10.566480 9.434353 4.079135 5.631120 39 H 13.416728 12.633412 11.584815 5.824413 3.488199 40 H 12.680732 11.251079 10.571958 4.851569 3.494553 41 H 10.218619 8.838993 8.129067 2.462093 5.654553 42 H 4.204358 2.490951 2.050195 4.792602 11.998213 43 H 3.981588 3.228275 2.077853 4.570554 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974876 3.590000 2.570494 1.398616 17 C 4.852370 4.977800 4.738031 3.845556 2.404651 18 C 5.263290 5.746330 5.127819 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501229 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194195 5.649266 4.742800 5.854507 24 C 9.038707 7.618478 5.694208 4.797864 5.767737 25 C 10.400500 9.042896 7.011553 6.164719 7.039645 26 C 11.508772 10.011473 8.130543 7.303064 8.254313 27 C 12.773643 11.333823 9.365167 8.560963 9.447650 28 C 13.039953 11.775555 9.625852 8.842440 9.595829 29 C 12.078760 10.970468 8.706365 7.933865 8.578610 30 C 10.736507 9.600652 7.366344 6.560869 7.248888 31 C 14.412730 13.183193 10.997612 10.236391 10.948654 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729193 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911981 6.561900 5.689039 6.816007 38 H 11.480643 9.845185 8.172839 7.352301 8.397561 39 H 13.641112 12.118560 10.245621 9.450729 10.382719 40 H 12.469283 11.511278 9.158747 8.425357 8.946040 41 H 10.031290 9.057179 6.730610 5.944538 6.506373 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669103 6.088618 5.470657 4.288919 23 C 6.442503 7.632145 8.228909 7.774992 6.664259 24 C 6.548171 7.633001 7.998596 7.380342 6.304193 25 C 7.851432 8.846647 9.090271 8.413630 7.413073 26 C 8.978891 10.009585 10.345666 9.736266 8.728373 27 C 10.202286 11.169868 11.413894 10.762497 9.809618 28 C 10.435859 11.302321 11.375275 10.634165 9.760383 29 C 9.489348 10.292283 10.251301 9.441748 8.608129 30 C 8.164082 9.024929 9.053527 8.260658 7.359587 31 C 11.794877 12.613102 12.623892 11.864691 11.042353 32 H 5.006686 5.250509 5.514677 5.408581 5.112418 33 H 4.300696 5.445797 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298228 8.491871 9.167381 8.784968 7.691975 38 H 9.027785 10.126710 10.601158 10.077190 9.028356 39 H 11.087299 12.078766 12.382798 11.772505 10.809152 40 H 9.901395 10.606564 10.424678 9.554237 8.809712 41 H 7.492091 8.285434 8.201076 7.337130 6.473066 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878571 10.032359 11.374394 33 H 4.663704 5.293823 6.643462 7.240338 8.685821 34 H 3.877742 4.602084 6.253344 6.588734 7.958018 35 H 6.017131 7.071353 9.156699 8.892028 9.919593 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854333 2.718674 2.747685 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906507 6.124153 5.929359 7.120863 43 H 2.774186 3.498320 5.239624 5.405983 6.718517 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514289 13.762583 13.980086 12.975159 11.647396 33 H 9.541194 10.892257 11.450224 10.754924 9.385359 34 H 8.971593 10.251272 10.625567 9.791811 8.445659 35 H 11.171060 12.191496 12.097588 10.956735 9.815630 36 H 6.257585 7.326758 7.313279 6.217136 4.919648 37 H 2.892043 4.225764 5.273531 5.307084 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324122 9.472565 9.582961 8.562430 7.277379 43 H 7.728028 8.977283 9.336684 8.525143 7.200946 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012122 5.209476 3.830236 0.000000 35 H 13.301391 6.175069 7.350081 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606115 10.719550 7.255989 7.000376 10.079070 38 H 4.579980 12.516276 9.271124 8.890951 11.457078 39 H 2.671917 14.649274 11.611381 11.068600 13.161937 40 H 2.675443 13.315253 11.382923 10.304635 11.070429 41 H 4.598915 10.896507 8.953195 7.887352 8.949805 42 H 10.904930 4.580619 3.836627 4.519503 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615558 2.222875 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537875 6.331836 4.959730 4.303583 0.000000 41 H 4.106037 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100294 8.496007 10.405543 8.899092 43 H 3.321998 6.072237 7.688356 9.799387 9.056400 41 42 43 41 H 0.000000 42 H 6.536900 0.000000 43 H 6.686832 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435962448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000046 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2173 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000390 -0.000000012 -0.000000041 2 9 -0.000000810 -0.000000222 0.000000377 3 9 -0.000000593 0.000000150 -0.000000052 4 8 -0.000000103 0.000000095 -0.000000115 5 1 -0.000000063 -0.000000026 0.000000038 6 7 -0.000000646 0.000000429 -0.000000489 7 7 -0.000000725 0.000000396 -0.000000390 8 7 -0.000000491 0.000000380 -0.000000428 9 7 0.000000255 -0.000000051 0.000000034 10 7 0.000001184 -0.000000398 0.000000367 11 6 -0.000000807 0.000000412 -0.000000440 12 6 -0.000000387 0.000000375 -0.000000437 13 6 -0.000000328 0.000000305 -0.000000361 14 6 -0.000000204 0.000000118 -0.000000138 15 6 -0.000000484 -0.000000009 0.000000040 16 6 -0.000000525 -0.000000069 0.000000156 17 6 -0.000000754 -0.000000125 0.000000266 18 6 -0.000000933 -0.000000125 0.000000298 19 6 -0.000000895 -0.000000046 0.000000150 20 6 -0.000000682 0.000000007 0.000000024 21 6 -0.000000103 0.000000088 -0.000000073 22 6 0.000000139 -0.000000031 0.000000021 23 6 0.000000621 -0.000000078 0.000000040 24 6 0.000000542 -0.000000126 0.000000070 25 6 0.000000650 -0.000000176 0.000000132 26 6 0.000000927 -0.000000212 0.000000148 27 6 0.000001050 -0.000000292 0.000000190 28 6 0.000000928 -0.000000281 0.000000268 29 6 0.000000692 -0.000000237 0.000000231 30 6 0.000000544 -0.000000175 0.000000177 31 6 0.000001073 -0.000000342 0.000000325 32 1 -0.000001016 0.000000470 -0.000000474 33 1 -0.000000219 0.000000359 -0.000000439 34 1 -0.000000417 -0.000000061 0.000000130 35 1 -0.000001075 -0.000000224 0.000000420 36 1 -0.000000202 0.000000056 -0.000000038 37 1 0.000000816 -0.000000099 0.000000037 38 1 0.000001024 -0.000000177 0.000000109 39 1 0.000001265 -0.000000293 0.000000215 40 1 0.000000574 -0.000000261 0.000000277 41 1 0.000000340 -0.000000162 0.000000175 42 1 -0.000000415 0.000000317 -0.000000366 43 1 -0.000000135 0.000000354 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 2.59D-11 DEPred=-4.98D-12 R=-5.20D+00 Trust test=-5.20D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00345 0.00417 0.00485 0.00886 Eigenvalues --- 0.01245 0.01504 0.01532 0.01710 0.01787 Eigenvalues --- 0.01818 0.01867 0.01961 0.02020 0.02062 Eigenvalues --- 0.02064 0.02074 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02244 Eigenvalues --- 0.02289 0.02318 0.02396 0.02482 0.02506 Eigenvalues --- 0.02563 0.03444 0.04595 0.04709 0.04959 Eigenvalues --- 0.05515 0.06189 0.06417 0.07256 0.07415 Eigenvalues --- 0.07864 0.08224 0.09470 0.12578 0.12865 Eigenvalues --- 0.15506 0.15565 0.15811 0.15926 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16028 0.16113 Eigenvalues --- 0.16211 0.16594 0.19062 0.20582 0.22044 Eigenvalues --- 0.22557 0.22925 0.23238 0.23339 0.23686 Eigenvalues --- 0.23888 0.24341 0.24492 0.24756 0.24906 Eigenvalues --- 0.25079 0.25145 0.25494 0.25828 0.26022 Eigenvalues --- 0.27140 0.28392 0.31902 0.33372 0.34095 Eigenvalues --- 0.34448 0.34620 0.34957 0.35211 0.35318 Eigenvalues --- 0.35358 0.35385 0.35455 0.35555 0.35692 Eigenvalues --- 0.35851 0.35915 0.36425 0.36587 0.39641 Eigenvalues --- 0.40268 0.40664 0.41034 0.41749 0.42390 Eigenvalues --- 0.43233 0.43697 0.44566 0.45345 0.45575 Eigenvalues --- 0.46176 0.46474 0.46666 0.46945 0.48935 Eigenvalues --- 0.49401 0.50785 0.51585 0.52101 0.52161 Eigenvalues --- 0.53254 0.54015 0.54587 0.55824 0.56650 Eigenvalues --- 0.59894 0.65806 1.26340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.16025415D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.37073 0.62927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 -0.00000 0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 0.00000 2.72241 R13 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 0.00000 2.64300 R24 2.63792 0.00000 -0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 -0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 -0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 -0.00000 0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 -0.00000 0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 -0.00000 0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 -0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 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0.00000 2.10622 A60 2.07013 -0.00000 -0.00000 0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 -0.00000 0.00000 0.00000 2.09180 A64 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 -0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 0.00000 2.10673 A71 2.07597 0.00000 -0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08539 D3 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D4 3.13072 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0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18650 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 -0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 -0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 -0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 -0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 -0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 -0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 -0.00000 0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 -0.00000 0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 -0.00000 0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 -0.00000 0.00000 -0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 -0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 -0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 -0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 -0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 -0.00000 -0.00000 0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D78 0.00648 -0.00000 -0.00000 0.00000 -0.00000 0.00648 D79 -3.06459 -0.00000 -0.00003 0.00000 -0.00003 -3.06462 D80 0.07645 -0.00000 -0.00003 0.00000 -0.00003 0.07641 D81 0.08936 -0.00000 -0.00004 -0.00000 -0.00004 0.08933 D82 -3.05279 -0.00000 -0.00003 -0.00000 -0.00003 -3.05283 D83 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 -0.00000 0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 D94 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.796769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185015 5.343645 7.723417 2 9 0 -0.334115 7.422715 1.451699 3 9 0 2.955965 10.171521 4.811725 4 8 0 2.720118 5.928160 5.038282 5 1 0 1.770436 5.750529 5.006993 6 7 0 5.167100 6.083875 1.617365 7 7 0 4.921046 8.146130 2.518987 8 7 0 4.750317 7.190792 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948855 11 6 0 5.168074 7.431322 1.436420 12 6 0 4.896395 5.971333 2.903402 13 6 0 4.418109 7.541567 4.817749 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016692 8.106830 4.121853 16 6 0 1.203528 7.406196 3.225190 17 6 0 0.442694 8.112285 2.303929 18 6 0 0.410097 9.510523 2.297118 19 6 0 1.250246 10.170820 3.163115 20 6 0 2.055331 9.499670 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744934 5.491776 9.352805 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085458 6.428453 12.149893 27 6 0 0.734284 6.901977 13.404187 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736411 9.169571 12.537554 30 6 0 1.087111 8.685720 11.287546 31 6 0 0.194524 8.770004 14.897421 32 1 0 5.362266 7.900685 0.481601 33 1 0 4.796891 5.055712 3.467990 34 1 0 1.194181 6.323789 3.179583 35 1 0 -0.316571 10.017960 1.664577 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578741 4.609837 9.955989 38 1 0 1.225339 5.360695 12.018142 39 1 0 0.598318 6.214082 14.231571 40 1 0 0.599343 10.233987 12.694951 41 1 0 1.227905 9.367155 10.456075 42 1 0 4.677160 8.589130 4.958066 43 1 0 5.001281 6.923783 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208876 4.810200 7 N 6.513516 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603805 11.592304 11.725909 11.615012 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565800 5.618913 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395145 6.632347 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994580 9.756605 7.090989 6.362629 6.286633 26 C 4.688233 10.837671 8.447370 7.314193 7.207621 27 C 6.066643 12.011437 9.458128 8.653335 8.538870 28 C 6.771053 12.215350 9.308770 9.142209 9.043040 29 C 6.317601 11.273585 8.100540 8.407194 8.334770 30 C 5.007781 10.017932 6.901918 7.023115 6.966177 31 C 8.195628 13.523390 10.550406 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624514 6.164706 33 H 5.001346 5.999614 5.600548 2.745900 3.465650 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159382 7.700164 5.217716 5.082370 38 H 4.400673 10.878123 8.835811 7.160644 7.043103 39 H 6.755097 12.870717 10.485862 9.439298 9.310294 40 H 7.151640 11.626923 8.228173 9.036726 8.976500 41 H 4.957026 9.343423 5.957506 6.588312 6.562531 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649029 12.061809 16 C 4.477001 3.855666 3.561109 5.577345 12.911170 17 C 5.187083 4.483640 4.554394 6.619286 13.696534 18 C 5.901954 4.717993 5.056897 6.860353 13.665546 19 C 5.868066 4.241348 4.606465 6.137781 12.895852 20 C 5.216099 3.514284 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479318 7.989640 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301003 10.507926 9.461358 3.719364 4.831937 27 C 12.619362 11.728788 10.727914 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905516 10.120240 4.214064 3.512403 30 C 10.813339 9.585293 8.770176 2.828964 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275765 4.200814 3.671067 5.784936 13.146256 35 H 6.749067 5.627290 6.073854 7.770425 14.311130 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675359 3.343945 7.714776 38 H 11.146148 10.566496 9.434371 4.079137 5.631119 39 H 13.416740 12.633424 11.584829 5.824414 3.488199 40 H 12.680723 11.251067 10.571947 4.851567 3.494553 41 H 10.218609 8.838979 8.129053 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767735 25 C 10.400502 9.042899 7.011556 6.164720 7.039642 26 C 11.508780 10.011484 8.130555 7.303066 8.254307 27 C 12.773650 11.333832 9.365178 8.560965 9.447643 28 C 13.039954 11.775557 9.625854 8.842439 9.595826 29 C 12.078755 10.970464 8.706359 7.933863 8.578611 30 C 10.736501 9.600647 7.366336 6.560867 7.248889 31 C 14.412731 13.183195 10.997613 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911984 6.561902 5.689039 6.816004 38 H 11.480657 9.845203 8.172860 7.352305 8.397552 39 H 13.641123 12.118573 10.245636 9.450732 10.382711 40 H 12.469273 11.511269 9.158734 8.425354 8.946043 41 H 10.031279 9.057168 6.730593 5.944534 6.506379 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288917 23 C 6.442499 7.632140 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998591 7.380338 6.304190 25 C 7.851428 8.846641 9.090265 8.413625 7.413070 26 C 8.978878 10.009567 10.345649 9.736255 8.728367 27 C 10.202274 11.169851 11.413877 10.762486 9.809612 28 C 10.435855 11.302315 11.375268 10.634159 9.760379 29 C 9.489352 10.292288 10.251305 9.441749 8.608129 30 C 8.164087 9.024936 9.053532 8.260661 7.359587 31 C 11.794872 12.613096 12.623885 11.864686 11.042349 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298224 8.491865 9.167375 8.784964 7.691973 38 H 9.027765 10.126683 10.601132 10.077174 9.028349 39 H 11.087282 12.078743 12.382775 11.772489 10.809144 40 H 9.901404 10.606578 10.424690 9.554244 8.809713 41 H 7.492105 8.285453 8.201094 7.337141 6.473070 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663704 5.293825 6.643466 7.240341 8.685824 34 H 3.877741 4.602081 6.253339 6.588730 7.958013 35 H 6.017130 7.071349 9.156692 8.892021 9.919585 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218783 4.854336 2.718672 2.747685 2.166440 39 H 8.166391 6.883477 5.063478 4.656517 3.406753 40 H 6.950467 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498323 5.239629 5.405988 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514296 13.762589 13.980086 12.975154 11.647390 33 H 9.541205 10.892267 11.450227 10.754921 9.385355 34 H 8.971580 10.251260 10.625563 9.791815 8.445665 35 H 11.171039 12.191476 12.097579 10.956740 9.815637 36 H 6.257588 7.326760 7.313278 6.217133 4.919644 37 H 2.892042 4.225764 5.273533 5.307087 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324135 9.472577 9.582962 8.562421 7.277369 43 H 7.728046 8.977299 9.336687 8.525135 7.200936 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209477 3.830237 0.000000 35 H 13.301382 6.175069 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719552 7.255992 7.000372 10.079064 38 H 4.579980 12.516289 9.271143 8.890930 11.457047 39 H 2.671917 14.649284 11.611395 11.068583 13.161909 40 H 2.675443 13.315242 11.382915 10.304645 11.070444 41 H 4.598915 10.896495 8.953185 7.887366 8.949826 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710535 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615564 2.222871 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303583 0.000000 41 H 4.106029 4.796378 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496030 10.405561 8.899075 43 H 3.321997 6.072241 7.688386 9.799410 9.056383 41 42 43 41 H 0.000000 42 H 6.536878 0.000000 43 H 6.686810 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436722340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2710 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2157 389. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000000003 -0.000000027 2 9 -0.000000814 -0.000000224 0.000000368 3 9 -0.000000641 0.000000110 -0.000000096 4 8 -0.000000093 0.000000082 -0.000000112 5 1 -0.000000063 -0.000000013 0.000000033 6 7 -0.000000629 0.000000424 -0.000000470 7 7 -0.000000726 0.000000402 -0.000000410 8 7 -0.000000479 0.000000344 -0.000000406 9 7 0.000000261 -0.000000089 0.000000061 10 7 0.000001184 -0.000000397 0.000000368 11 6 -0.000000813 0.000000435 -0.000000456 12 6 -0.000000413 0.000000375 -0.000000437 13 6 -0.000000305 0.000000300 -0.000000339 14 6 -0.000000252 0.000000099 -0.000000098 15 6 -0.000000468 0.000000043 0.000000038 16 6 -0.000000542 -0.000000067 0.000000135 17 6 -0.000000773 -0.000000174 0.000000267 18 6 -0.000000945 -0.000000168 0.000000265 19 6 -0.000000837 0.000000023 0.000000218 20 6 -0.000000634 0.000000022 0.000000064 21 6 -0.000000101 0.000000055 -0.000000038 22 6 0.000000165 -0.000000000 -0.000000026 23 6 0.000000618 -0.000000065 0.000000029 24 6 0.000000522 -0.000000095 0.000000064 25 6 0.000000666 -0.000000170 0.000000125 26 6 0.000000938 -0.000000197 0.000000140 27 6 0.000001071 -0.000000263 0.000000203 28 6 0.000000936 -0.000000287 0.000000244 29 6 0.000000666 -0.000000253 0.000000233 30 6 0.000000529 -0.000000197 0.000000183 31 6 0.000001071 -0.000000347 0.000000319 32 1 -0.000001012 0.000000472 -0.000000483 33 1 -0.000000223 0.000000366 -0.000000440 34 1 -0.000000417 -0.000000066 0.000000129 35 1 -0.000001098 -0.000000204 0.000000396 36 1 -0.000000202 0.000000047 -0.000000046 37 1 0.000000816 -0.000000102 0.000000038 38 1 0.000001040 -0.000000179 0.000000112 39 1 0.000001277 -0.000000290 0.000000218 40 1 0.000000562 -0.000000270 0.000000274 41 1 0.000000324 -0.000000165 0.000000172 42 1 -0.000000415 0.000000328 -0.000000369 43 1 -0.000000138 0.000000358 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000010 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= 0.00D+00 DEPred=-8.80D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00350 0.00415 0.00488 0.00878 Eigenvalues --- 0.01240 0.01506 0.01532 0.01710 0.01787 Eigenvalues --- 0.01817 0.01874 0.01945 0.02019 0.02060 Eigenvalues --- 0.02063 0.02082 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02267 Eigenvalues --- 0.02289 0.02318 0.02396 0.02482 0.02506 Eigenvalues --- 0.02560 0.03448 0.04596 0.04713 0.04959 Eigenvalues --- 0.05514 0.06179 0.06409 0.07255 0.07409 Eigenvalues --- 0.07861 0.08221 0.09462 0.12568 0.12892 Eigenvalues --- 0.15521 0.15560 0.15796 0.15921 0.15972 Eigenvalues --- 0.15993 0.16003 0.16007 0.16026 0.16112 Eigenvalues --- 0.16213 0.16635 0.19060 0.20527 0.22042 Eigenvalues --- 0.22565 0.22916 0.23223 0.23351 0.23686 Eigenvalues --- 0.23886 0.24342 0.24496 0.24749 0.24905 Eigenvalues --- 0.25078 0.25146 0.25497 0.25829 0.26038 Eigenvalues --- 0.27109 0.28385 0.31902 0.33365 0.34062 Eigenvalues --- 0.34441 0.34618 0.34956 0.35210 0.35319 Eigenvalues --- 0.35358 0.35386 0.35456 0.35556 0.35689 Eigenvalues --- 0.35851 0.35917 0.36400 0.36587 0.39608 Eigenvalues --- 0.40247 0.40685 0.41031 0.41744 0.42391 Eigenvalues --- 0.43265 0.43718 0.44542 0.45344 0.45578 Eigenvalues --- 0.46180 0.46490 0.46666 0.46969 0.48934 Eigenvalues --- 0.49394 0.50795 0.51556 0.52069 0.52148 Eigenvalues --- 0.53250 0.54006 0.54600 0.55815 0.56636 Eigenvalues --- 0.59877 0.65743 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.16089480D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.36694461D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13072 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89545 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06462 0.00000 0.00000 0.00003 0.00003 -3.06459 D80 0.07641 0.00000 0.00000 0.00003 0.00003 0.07644 D81 0.08933 0.00000 0.00000 0.00003 0.00003 0.08935 D82 -3.05283 0.00000 0.00000 0.00003 0.00003 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.212459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185007 5.343645 7.723416 2 9 0 -0.334112 7.422728 1.451693 3 9 0 2.955972 10.171521 4.811727 4 8 0 2.720110 5.928160 5.038281 5 1 0 1.770427 5.750533 5.006991 6 7 0 5.167097 6.083867 1.617368 7 7 0 4.921049 8.146123 2.518990 8 7 0 4.750316 7.190785 3.460538 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100247 9.168816 15.948857 11 6 0 5.168077 7.431315 1.436423 12 6 0 4.896390 5.971326 2.903404 13 6 0 4.418107 7.541561 4.817751 14 6 0 2.919270 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121851 16 6 0 1.203528 7.406203 3.225187 17 6 0 0.442698 8.112295 2.303925 18 6 0 0.410106 9.510533 2.297114 19 6 0 1.250256 10.170827 3.163113 20 6 0 2.055337 9.499674 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204844 7.114839 7.599078 23 6 0 1.744929 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085488 6.428455 12.149900 27 6 0 0.734314 6.901978 13.404194 28 6 0 0.556932 8.277909 13.604454 29 6 0 0.736383 9.169568 12.537548 30 6 0 1.087082 8.685717 11.287540 31 6 0 0.194526 8.770002 14.897422 32 1 0 5.362272 7.900676 0.481604 33 1 0 4.796882 5.055705 3.467992 34 1 0 1.194177 6.323795 3.179579 35 1 0 -0.316558 10.017974 1.664572 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578732 4.609838 9.955988 38 1 0 1.225395 5.360699 12.018154 39 1 0 0.598372 6.214085 14.231584 40 1 0 0.599292 10.233981 12.694941 41 1 0 1.227854 9.367150 10.456064 42 1 0 4.677161 8.589123 4.958068 43 1 0 5.001276 6.923776 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071284 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664212 5.639319 4.208876 4.810200 7 N 6.513514 5.411021 3.635988 4.013767 4.674979 8 N 5.307058 5.471806 3.732314 2.864478 3.653160 9 N 2.602385 7.635496 4.766102 4.205658 4.230723 10 N 9.354796 14.603811 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207496 12 C 5.565797 5.618913 5.004853 3.048895 3.774317 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497487 17 C 6.330240 1.343591 4.104391 4.175375 3.827186 18 C 7.068096 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604335 2.372213 4.865896 4.817620 20 C 5.556578 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658186 4.204381 2.869039 2.961244 23 C 1.694261 8.395151 6.632346 4.444831 4.353585 24 C 2.561577 8.533306 6.093214 4.903706 4.851044 25 C 3.994579 9.756611 7.090989 6.362629 6.286634 26 C 4.688232 10.837689 8.447368 7.314192 7.207626 27 C 6.066643 12.011453 9.458127 8.653335 8.538874 28 C 6.771052 12.215356 9.308771 9.142209 9.043040 29 C 6.317600 11.273580 8.100543 8.407194 8.334767 30 C 5.007781 10.017926 6.901921 7.023115 6.966173 31 C 8.195627 13.523396 10.550407 10.566802 10.460463 32 H 8.311273 5.798129 5.449494 5.624513 6.164706 33 H 5.001343 5.999613 5.600548 2.745900 3.465650 34 H 4.752777 2.555174 4.535727 2.437164 2.000032 35 H 8.050886 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159387 7.700164 5.217716 5.082372 38 H 4.400673 10.878149 8.835807 7.160643 7.043112 39 H 6.755096 12.870740 10.485860 9.439297 9.310301 40 H 7.151639 11.626910 8.228178 9.036725 8.976494 41 H 4.957026 9.343405 5.957511 6.588312 6.562522 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917383 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947768 6.041538 0.000000 10 N 15.577336 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536566 12 C 1.319029 2.208648 1.348635 6.806707 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122912 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061812 16 C 4.477001 3.855666 3.561109 5.577348 12.911174 17 C 5.187083 4.483640 4.554394 6.619290 13.696539 18 C 5.901954 4.717992 5.056897 6.860356 13.665552 19 C 5.868067 4.241349 4.606465 6.137784 12.895857 20 C 5.216099 3.514284 3.595376 5.044399 12.109380 21 C 5.781466 4.612809 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989639 6.829186 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300996 10.507919 9.461349 3.719363 4.831937 27 C 12.619356 11.728782 10.727906 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182082 10.905521 10.120245 4.214065 3.512403 30 C 10.813343 9.585299 8.770181 2.828965 4.834357 31 C 14.432658 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784938 13.146259 35 H 6.749067 5.627289 6.073854 7.770429 14.311138 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196831 8.887370 7.675357 3.343944 7.714774 38 H 11.146135 10.566483 9.434356 4.079135 5.631120 39 H 13.416730 12.633415 11.584818 5.824413 3.488199 40 H 12.680730 11.251077 10.571956 4.851569 3.494553 41 H 10.218617 8.838990 8.129064 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570554 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974876 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127819 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194195 5.649266 4.742800 5.854507 24 C 9.038707 7.618478 5.694208 4.797864 5.767736 25 C 10.400500 9.042896 7.011553 6.164719 7.039644 26 C 11.508773 10.011475 8.130545 7.303065 8.254312 27 C 12.773645 11.333825 9.365169 8.560963 9.447648 28 C 13.039953 11.775555 9.625853 8.842440 9.595829 29 C 12.078759 10.970467 8.706364 7.933865 8.578610 30 C 10.736506 9.600650 7.366342 6.560869 7.248888 31 C 14.412730 13.183193 10.997612 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665770 7.911981 6.561900 5.689039 6.816006 38 H 11.480645 9.845188 8.172843 7.352302 8.397559 39 H 13.641114 12.118562 10.245624 9.450730 10.382717 40 H 12.469281 11.511276 9.158744 8.425356 8.946041 41 H 10.031288 9.057177 6.730606 5.944537 6.506375 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669102 6.088617 5.470657 4.288918 23 C 6.442502 7.632144 8.228908 7.774991 6.664259 24 C 6.548170 7.633000 7.998595 7.380341 6.304192 25 C 7.851432 8.846646 9.090270 8.413629 7.413072 26 C 8.978888 10.009581 10.345663 9.736264 8.728371 27 C 10.202283 11.169865 11.413890 10.762495 9.809617 28 C 10.435859 11.302320 11.375274 10.634164 9.760382 29 C 9.489349 10.292284 10.251303 9.441749 8.608130 30 C 8.164083 9.024931 9.053529 8.260659 7.359587 31 C 11.794876 12.613102 12.623891 11.864691 11.042352 32 H 5.006686 5.250509 5.514678 5.408581 5.112418 33 H 4.300696 5.445797 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298227 8.491869 9.167380 8.784967 7.691974 38 H 9.027781 10.126704 10.601152 10.077186 9.028354 39 H 11.087295 12.078761 12.382793 11.772502 10.809150 40 H 9.901397 10.606568 10.424681 9.554240 8.809713 41 H 7.492095 8.285439 8.201081 7.337133 6.473067 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878571 10.032359 11.374394 33 H 4.663704 5.293823 6.643462 7.240338 8.685821 34 H 3.877742 4.602083 6.253342 6.588733 7.958017 35 H 6.017131 7.071352 9.156697 8.892026 9.919592 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854334 2.718673 2.747685 2.166440 39 H 8.166389 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124153 5.929360 7.120863 43 H 2.774186 3.498320 5.239625 5.405983 6.718518 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514290 13.762584 13.980086 12.975158 11.647395 33 H 9.541195 10.892258 11.450224 10.754923 9.385357 34 H 8.971590 10.251269 10.625566 9.791812 8.445660 35 H 11.171056 12.191492 12.097586 10.956737 9.815632 36 H 6.257586 7.326758 7.313278 6.217136 4.919647 37 H 2.892043 4.225763 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324125 9.472568 9.582961 8.562428 7.277377 43 H 7.728031 8.977286 9.336684 8.525141 7.200943 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012122 5.209476 3.830237 0.000000 35 H 13.301390 6.175069 7.350082 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000375 10.079069 38 H 4.579980 12.516278 9.271127 8.890946 11.457071 39 H 2.671917 14.649276 11.611383 11.068596 13.161932 40 H 2.675443 13.315251 11.382921 10.304637 11.070433 41 H 4.598915 10.896505 8.953193 7.887355 8.949810 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615559 2.222874 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537874 6.331837 4.959730 4.303583 0.000000 41 H 4.106035 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100294 8.496012 10.405547 8.899089 43 H 3.321997 6.072237 7.688362 9.799392 9.056396 41 42 43 41 H 0.000000 42 H 6.536895 0.000000 43 H 6.686827 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436202903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000023 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2810 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2511 1715. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000000018 -0.000000036 2 9 -0.000000802 -0.000000210 0.000000387 3 9 -0.000000597 0.000000148 -0.000000059 4 8 -0.000000083 0.000000106 -0.000000105 5 1 -0.000000082 -0.000000029 0.000000035 6 7 -0.000000627 0.000000441 -0.000000495 7 7 -0.000000735 0.000000376 -0.000000403 8 7 -0.000000478 0.000000375 -0.000000396 9 7 0.000000262 -0.000000024 0.000000023 10 7 0.000001186 -0.000000399 0.000000362 11 6 -0.000000808 0.000000423 -0.000000458 12 6 -0.000000412 0.000000388 -0.000000436 13 6 -0.000000328 0.000000290 -0.000000355 14 6 -0.000000207 0.000000139 -0.000000149 15 6 -0.000000502 -0.000000019 0.000000028 16 6 -0.000000528 -0.000000052 0.000000155 17 6 -0.000000741 -0.000000087 0.000000268 18 6 -0.000000913 -0.000000114 0.000000331 19 6 -0.000000929 -0.000000125 0.000000113 20 6 -0.000000690 0.000000026 0.000000015 21 6 -0.000000089 0.000000066 -0.000000097 22 6 0.000000148 -0.000000026 0.000000024 23 6 0.000000621 -0.000000101 0.000000032 24 6 0.000000524 -0.000000127 0.000000079 25 6 0.000000659 -0.000000165 0.000000137 26 6 0.000000926 -0.000000212 0.000000151 27 6 0.000001056 -0.000000277 0.000000204 28 6 0.000000931 -0.000000288 0.000000267 29 6 0.000000678 -0.000000237 0.000000240 30 6 0.000000545 -0.000000185 0.000000170 31 6 0.000001069 -0.000000341 0.000000329 32 1 -0.000001013 0.000000469 -0.000000477 33 1 -0.000000222 0.000000352 -0.000000431 34 1 -0.000000417 -0.000000056 0.000000130 35 1 -0.000001061 -0.000000234 0.000000432 36 1 -0.000000205 0.000000065 -0.000000039 37 1 0.000000813 -0.000000117 0.000000048 38 1 0.000001030 -0.000000186 0.000000109 39 1 0.000001266 -0.000000292 0.000000218 40 1 0.000000571 -0.000000261 0.000000278 41 1 0.000000336 -0.000000158 0.000000166 42 1 -0.000000413 0.000000322 -0.000000365 43 1 -0.000000129 0.000000353 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000016 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= -2.36D-11 DEPred=-1.21D-12 R= 1.95D+01 Trust test= 1.95D+01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00344 0.00416 0.00485 0.00884 Eigenvalues --- 0.01244 0.01505 0.01532 0.01710 0.01787 Eigenvalues --- 0.01818 0.01869 0.01960 0.02020 0.02061 Eigenvalues --- 0.02064 0.02076 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02250 Eigenvalues --- 0.02289 0.02319 0.02397 0.02482 0.02506 Eigenvalues --- 0.02562 0.03446 0.04598 0.04713 0.04959 Eigenvalues --- 0.05515 0.06178 0.06416 0.07256 0.07415 Eigenvalues --- 0.07860 0.08225 0.09469 0.12577 0.12865 Eigenvalues --- 0.15510 0.15568 0.15810 0.15923 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16027 0.16113 Eigenvalues --- 0.16212 0.16602 0.19064 0.20576 0.22043 Eigenvalues --- 0.22562 0.22923 0.23233 0.23335 0.23685 Eigenvalues --- 0.23889 0.24342 0.24495 0.24756 0.24906 Eigenvalues --- 0.25078 0.25145 0.25501 0.25829 0.26032 Eigenvalues --- 0.27137 0.28394 0.31892 0.33373 0.34091 Eigenvalues --- 0.34446 0.34620 0.34956 0.35211 0.35319 Eigenvalues --- 0.35358 0.35385 0.35455 0.35556 0.35693 Eigenvalues --- 0.35851 0.35916 0.36417 0.36586 0.39628 Eigenvalues --- 0.40244 0.40671 0.41041 0.41742 0.42391 Eigenvalues --- 0.43223 0.43699 0.44559 0.45343 0.45578 Eigenvalues --- 0.46175 0.46475 0.46665 0.46949 0.48937 Eigenvalues --- 0.49383 0.50773 0.51585 0.52093 0.52150 Eigenvalues --- 0.53252 0.54015 0.54608 0.55836 0.56659 Eigenvalues --- 0.59891 0.65788 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.60719532D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31545499D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 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-3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06459 -0.00000 0.00000 -0.00006 -0.00006 -3.06466 D80 0.07644 -0.00000 0.00000 -0.00006 -0.00006 0.07638 D81 0.08935 -0.00000 0.00000 -0.00007 -0.00007 0.08929 D82 -3.05280 -0.00000 0.00000 -0.00007 -0.00007 -3.05286 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.740078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185024 5.343645 7.723419 2 9 0 -0.334116 7.422695 1.451701 3 9 0 2.955952 10.171522 4.811723 4 8 0 2.720127 5.928160 5.038285 5 1 0 1.770446 5.750524 5.006995 6 7 0 5.167103 6.083886 1.617364 7 7 0 4.921042 8.146140 2.518985 8 7 0 4.750318 7.190802 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100248 9.168822 15.948854 11 6 0 5.168072 7.431333 1.436418 12 6 0 4.896400 5.971343 2.903401 13 6 0 4.418110 7.541575 4.817748 14 6 0 2.919276 7.320714 5.137350 15 6 0 2.016689 8.106825 4.121853 16 6 0 1.203529 7.406186 3.225192 17 6 0 0.442690 8.112270 2.303931 18 6 0 0.410085 9.510508 2.297118 19 6 0 1.250231 10.170810 3.163114 20 6 0 2.055321 9.499666 4.037473 21 6 0 2.567859 7.838285 6.474457 22 6 0 2.204852 7.114838 7.599080 23 6 0 1.744942 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085417 6.428450 12.149884 27 6 0 0.734243 6.901975 13.404177 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736452 9.169576 12.537563 30 6 0 1.087151 8.685724 11.287555 31 6 0 0.194524 8.770006 14.897420 32 1 0 5.362262 7.900696 0.481599 33 1 0 4.796901 5.055722 3.467989 34 1 0 1.194188 6.323778 3.179585 35 1 0 -0.316586 10.017941 1.664578 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578754 4.609836 9.955992 38 1 0 1.225263 5.360688 12.018125 39 1 0 0.598244 6.214077 14.231554 40 1 0 0.599416 10.233994 12.694968 41 1 0 1.227977 9.367161 10.456091 42 1 0 4.677155 8.589140 4.958064 43 1 0 5.001286 6.923795 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835544 5.664209 5.639317 4.208876 4.810199 7 N 6.513518 5.411022 3.635987 4.013768 4.674979 8 N 5.307062 5.471806 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592302 11.725909 11.615014 11 C 7.265219 5.502216 4.877991 4.607104 5.207495 12 C 5.565802 5.618910 5.004851 3.048895 3.774316 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330235 1.343591 4.104391 4.175374 3.827184 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706098 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775663 6.658183 4.204381 2.869040 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353583 24 C 2.561577 8.533298 6.093213 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286634 26 C 4.688233 10.837652 8.447372 7.314193 7.207615 27 C 6.066644 12.011420 9.458128 8.653335 8.538865 28 C 6.771054 12.215348 9.308768 9.142210 9.043041 29 C 6.317601 11.273599 8.100535 8.407195 8.334777 30 C 5.007782 10.017947 6.901914 7.023116 6.966184 31 C 8.195629 13.523389 10.550403 10.566803 10.460464 32 H 8.311277 5.798129 5.449492 5.624514 6.164705 33 H 5.001348 5.999609 5.600547 2.745899 3.465648 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217715 5.082370 38 H 4.400674 10.878090 8.835816 7.160644 7.043092 39 H 6.755097 12.870691 10.485865 9.439297 9.310286 40 H 7.151641 11.626948 8.228165 9.036726 8.976510 41 H 4.957027 9.343453 5.957498 6.588313 6.562544 42 H 4.938740 6.226397 2.342625 3.304120 4.063138 43 H 3.917390 6.719472 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317529 2.957900 4.649028 12.061808 16 C 4.476998 3.855667 3.561109 5.577345 12.911170 17 C 5.187080 4.483641 4.554393 6.619285 13.696533 18 C 5.901952 4.717993 5.056897 6.860352 13.665544 19 C 5.868064 4.241349 4.606465 6.137780 12.895849 20 C 5.216097 3.514284 3.595375 5.044397 12.109375 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989642 6.829191 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305276 9.342758 8.376040 2.437984 5.390761 26 C 11.301012 10.507935 9.461368 3.719365 4.831937 27 C 12.619370 11.728795 10.727922 4.859967 3.508612 28 C 13.029111 11.914295 11.030204 5.061411 2.592648 29 C 12.182073 10.905508 10.120233 4.214063 3.512404 30 C 10.813333 9.585285 8.770168 2.828962 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275762 4.200814 3.671066 5.784936 13.146257 35 H 6.749064 5.627290 6.073854 7.770423 14.311127 36 H 6.292050 4.771855 4.192077 2.556544 9.723478 37 H 9.196836 8.887373 7.675361 3.343945 7.714779 38 H 11.146164 10.566513 9.434389 4.079140 5.631119 39 H 13.416751 12.633436 11.584842 5.824415 3.488199 40 H 12.680713 11.251053 10.571933 4.851565 3.494553 41 H 10.218596 8.838963 8.129037 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786508 2.563318 1.569671 0.000000 16 C 4.349477 3.974874 3.590000 2.570494 1.398616 17 C 4.852370 4.977797 4.738031 3.845556 2.404651 18 C 5.263290 5.746328 5.127820 4.377002 2.807340 19 C 5.082882 5.567541 4.436907 3.847903 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194200 5.649271 4.742800 5.854504 24 C 9.038710 7.618482 5.694213 4.797865 5.767734 25 C 10.400503 9.042901 7.011557 6.164720 7.039641 26 C 11.508788 10.011493 8.130566 7.303068 8.254301 27 C 12.773657 11.333840 9.365187 8.560966 9.447638 28 C 13.039954 11.775558 9.625854 8.842439 9.595825 29 C 12.078748 10.970458 8.706350 7.933861 8.578614 30 C 10.736495 9.600640 7.366326 6.560865 7.248893 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179276 34 H 4.478512 3.729191 3.815794 2.793323 2.177989 35 H 6.068284 6.714526 6.204209 5.459485 3.890339 36 H 5.968123 5.266531 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480673 9.845220 8.172881 7.352309 8.397544 39 H 13.641134 12.118586 10.245651 9.450734 10.382703 40 H 12.469261 11.511257 9.158719 8.425350 8.946049 41 H 10.031265 9.057154 6.730574 5.944530 6.506388 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442496 7.632136 8.228900 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413068 26 C 8.978867 10.009552 10.345634 9.736244 8.728362 27 C 10.202264 11.169838 11.413863 10.762476 9.809608 28 C 10.435854 11.302313 11.375266 10.634156 9.760377 29 C 9.489360 10.292299 10.251315 9.441755 8.608130 30 C 8.164096 9.024948 9.053543 8.260667 7.359589 31 C 11.794872 12.613095 12.623882 11.864683 11.042347 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300693 5.445794 6.360834 6.231849 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298221 8.491862 9.167372 8.784961 7.691971 38 H 9.027747 10.126658 10.601108 10.077158 9.028342 39 H 11.087267 12.078721 12.382754 11.772475 10.809138 40 H 9.901419 10.606598 10.424708 9.554255 8.809717 41 H 7.492124 8.285478 8.201118 7.337156 6.473077 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472066 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293825 6.643469 7.240343 8.685826 34 H 3.877742 4.602081 6.253337 6.588729 7.958012 35 H 6.017130 7.071348 9.156688 8.892018 9.919582 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218787 4.854338 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913620 4.627111 3.406978 41 H 4.470588 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929364 7.120867 43 H 2.774187 3.498324 5.239634 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514304 13.762596 13.980086 12.975147 11.647383 33 H 9.541215 10.892275 11.450229 10.754915 9.385348 34 H 8.971569 10.251250 10.625563 9.791824 8.445675 35 H 11.171021 12.191459 12.097576 10.956752 9.815650 36 H 6.257590 7.326761 7.313276 6.217128 4.919639 37 H 2.892041 4.225764 5.273535 5.307091 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324148 9.472588 9.582962 8.562409 7.277357 43 H 7.728064 8.977314 9.336689 8.525123 7.200923 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012119 5.209476 3.830233 0.000000 35 H 13.301379 6.175069 7.350079 4.269019 0.000000 36 H 8.629439 6.802324 5.445444 4.513847 5.832921 37 H 6.606120 10.719553 7.255994 7.000369 10.079060 38 H 4.579980 12.516303 9.271161 8.890911 11.457017 39 H 2.671917 14.649294 11.611409 11.068567 13.161883 40 H 2.675443 13.315230 11.382904 10.304661 11.070467 41 H 4.598915 10.896483 8.953172 7.887386 8.949855 42 H 10.904930 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615569 2.222865 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537862 6.331844 4.959730 4.303583 0.000000 41 H 4.106021 4.796382 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496054 10.405578 8.899055 43 H 3.321997 6.072244 7.688417 9.799433 9.056362 41 42 43 41 H 0.000000 42 H 6.536853 0.000000 43 H 6.686783 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437313132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000055 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000000033 -0.000000026 2 9 -0.000000795 -0.000000208 0.000000387 3 9 -0.000000559 0.000000158 -0.000000047 4 8 -0.000000136 0.000000046 -0.000000103 5 1 -0.000000017 -0.000000008 0.000000040 6 7 -0.000000617 0.000000416 -0.000000455 7 7 -0.000000757 0.000000375 -0.000000436 8 7 -0.000000475 0.000000358 -0.000000354 9 7 0.000000274 -0.000000081 0.000000047 10 7 0.000001180 -0.000000395 0.000000377 11 6 -0.000000795 0.000000465 -0.000000466 12 6 -0.000000424 0.000000366 -0.000000479 13 6 -0.000000308 0.000000280 -0.000000336 14 6 -0.000000199 0.000000161 -0.000000129 15 6 -0.000000464 0.000000019 0.000000067 16 6 -0.000000568 -0.000000052 0.000000109 17 6 -0.000000784 -0.000000165 0.000000247 18 6 -0.000000920 -0.000000149 0.000000279 19 6 -0.000000842 -0.000000018 0.000000190 20 6 -0.000000764 -0.000000008 0.000000005 21 6 -0.000000102 0.000000006 -0.000000072 22 6 0.000000151 0.000000047 -0.000000007 23 6 0.000000614 -0.000000063 0.000000048 24 6 0.000000494 -0.000000118 0.000000052 25 6 0.000000674 -0.000000180 0.000000152 26 6 0.000000937 -0.000000206 0.000000112 27 6 0.000001083 -0.000000295 0.000000217 28 6 0.000000935 -0.000000296 0.000000248 29 6 0.000000658 -0.000000218 0.000000202 30 6 0.000000541 -0.000000204 0.000000170 31 6 0.000001065 -0.000000335 0.000000343 32 1 -0.000001012 0.000000470 -0.000000478 33 1 -0.000000226 0.000000372 -0.000000430 34 1 -0.000000415 -0.000000048 0.000000137 35 1 -0.000001089 -0.000000224 0.000000416 36 1 -0.000000193 0.000000066 -0.000000055 37 1 0.000000819 -0.000000100 0.000000035 38 1 0.000001041 -0.000000168 0.000000118 39 1 0.000001274 -0.000000286 0.000000222 40 1 0.000000560 -0.000000268 0.000000280 41 1 0.000000318 -0.000000164 0.000000171 42 1 -0.000000405 0.000000325 -0.000000365 43 1 -0.000000144 0.000000362 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000448 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 0.000000015 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -1.55D-11 DEPred=-6.74D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00351 0.00416 0.00487 0.00879 Eigenvalues --- 0.01241 0.01506 0.01532 0.01710 0.01787 Eigenvalues --- 0.01817 0.01872 0.01950 0.02019 0.02060 Eigenvalues --- 0.02063 0.02081 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02262 Eigenvalues --- 0.02289 0.02319 0.02397 0.02482 0.02506 Eigenvalues --- 0.02560 0.03450 0.04601 0.04716 0.04959 Eigenvalues --- 0.05514 0.06185 0.06411 0.07255 0.07412 Eigenvalues --- 0.07866 0.08222 0.09465 0.12569 0.12880 Eigenvalues --- 0.15515 0.15563 0.15802 0.15920 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16026 0.16112 Eigenvalues --- 0.16213 0.16621 0.19066 0.20552 0.22042 Eigenvalues --- 0.22564 0.22919 0.23226 0.23336 0.23684 Eigenvalues --- 0.23888 0.24342 0.24501 0.24754 0.24905 Eigenvalues --- 0.25078 0.25145 0.25503 0.25829 0.26044 Eigenvalues --- 0.27123 0.28393 0.31893 0.33373 0.34075 Eigenvalues --- 0.34442 0.34618 0.34958 0.35211 0.35320 Eigenvalues --- 0.35358 0.35384 0.35455 0.35556 0.35692 Eigenvalues --- 0.35853 0.35917 0.36400 0.36594 0.39617 Eigenvalues --- 0.40258 0.40675 0.41038 0.41736 0.42392 Eigenvalues --- 0.43234 0.43701 0.44547 0.45351 0.45597 Eigenvalues --- 0.46178 0.46481 0.46667 0.46953 0.48937 Eigenvalues --- 0.49387 0.50790 0.51569 0.52112 0.52161 Eigenvalues --- 0.53231 0.54001 0.54594 0.55841 0.56648 Eigenvalues --- 0.59882 0.65764 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.05599393D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.15092141D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 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0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06466 0.00000 0.00000 0.00004 0.00004 -3.06461 D80 0.07638 0.00000 0.00000 0.00004 0.00004 0.07642 D81 0.08929 0.00000 0.00000 0.00004 0.00004 0.08933 D82 -3.05286 0.00000 0.00000 0.00004 0.00004 -3.05282 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.898546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185014 5.343644 7.723417 2 9 0 -0.334116 7.422717 1.451699 3 9 0 2.955967 10.171521 4.811726 4 8 0 2.720118 5.928159 5.038282 5 1 0 1.770435 5.750529 5.006993 6 7 0 5.167100 6.083874 1.617365 7 7 0 4.921046 8.146129 2.518987 8 7 0 4.750317 7.190791 3.460536 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100250 9.168819 15.948855 11 6 0 5.168074 7.431321 1.436420 12 6 0 4.896395 5.971332 2.903402 13 6 0 4.418109 7.541566 4.817749 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016692 8.106831 4.121853 16 6 0 1.203528 7.406197 3.225191 17 6 0 0.442694 8.112287 2.303930 18 6 0 0.410097 9.510525 2.297119 19 6 0 1.250247 10.170821 3.163116 20 6 0 2.055332 9.499671 4.037474 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204848 7.114838 7.599079 23 6 0 1.744933 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085462 6.428454 12.149894 27 6 0 0.734288 6.901977 13.404187 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736407 9.169571 12.537552 30 6 0 1.087106 8.685720 11.287545 31 6 0 0.194524 8.770004 14.897420 32 1 0 5.362266 7.900683 0.481600 33 1 0 4.796891 5.055711 3.467990 34 1 0 1.194180 6.323790 3.179583 35 1 0 -0.316570 10.017963 1.664578 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578739 4.609837 9.955989 38 1 0 1.225348 5.360695 12.018144 39 1 0 0.598326 6.214083 14.231573 40 1 0 0.599335 10.233986 12.694949 41 1 0 1.227897 9.367154 10.456073 42 1 0 4.677161 8.589129 4.958066 43 1 0 5.001281 6.923782 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664214 5.639318 4.208876 4.810200 7 N 6.513516 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592304 11.725909 11.615012 11 C 7.265217 5.502218 4.877992 4.607103 5.207495 12 C 5.565800 5.618915 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395145 6.632347 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994579 9.756604 7.090989 6.362629 6.286634 26 C 4.688232 10.837672 8.447370 7.314193 7.207621 27 C 6.066643 12.011438 9.458127 8.653335 8.538871 28 C 6.771053 12.215349 9.308770 9.142209 9.043040 29 C 6.317600 11.273582 8.100540 8.407194 8.334770 30 C 5.007781 10.017929 6.901919 7.023115 6.966176 31 C 8.195628 13.523389 10.550406 10.566802 10.460463 32 H 8.311275 5.798131 5.449492 5.624513 6.164705 33 H 5.001346 5.999615 5.600548 2.745901 3.465651 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159381 7.700164 5.217716 5.082370 38 H 4.400673 10.878125 8.835810 7.160644 7.043105 39 H 6.755097 12.870719 10.485862 9.439298 9.310295 40 H 7.151640 11.626919 8.228173 9.036726 8.976499 41 H 4.957026 9.343418 5.957507 6.588312 6.562529 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374306 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649029 12.061809 16 C 4.477002 3.855666 3.561110 5.577345 12.911170 17 C 5.187085 4.483640 4.554395 6.619286 13.696533 18 C 5.901955 4.717993 5.056898 6.860352 13.665545 19 C 5.868067 4.241349 4.606466 6.137780 12.895851 20 C 5.216099 3.514284 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479318 7.989641 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301003 10.507925 9.461357 3.719364 4.831937 27 C 12.619362 11.728787 10.727913 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905517 10.120241 4.214064 3.512404 30 C 10.813340 9.585294 8.770177 2.828964 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275766 4.200814 3.671068 5.784935 13.146256 35 H 6.749068 5.627290 6.073855 7.770424 14.311128 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675360 3.343944 7.714776 38 H 11.146147 10.566495 9.434369 4.079137 5.631119 39 H 13.416739 12.633423 11.584828 5.824414 3.488199 40 H 12.680725 11.251069 10.571948 4.851567 3.494553 41 H 10.218610 8.838981 8.129055 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570557 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349479 3.974878 3.590000 2.570494 1.398616 17 C 4.852372 4.977801 4.738031 3.845556 2.404651 18 C 5.263292 5.746332 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847904 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620849 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042899 7.011556 6.164720 7.039642 26 C 11.508779 10.011483 8.130554 7.303066 8.254307 27 C 12.773650 11.333832 9.365177 8.560965 9.447643 28 C 13.039954 11.775558 9.625854 8.842439 9.595826 29 C 12.078756 10.970465 8.706360 7.933863 8.578610 30 C 10.736502 9.600648 7.366337 6.560868 7.248888 31 C 14.412731 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911984 6.561903 5.689039 6.816004 38 H 11.480656 9.845201 8.172858 7.352305 8.397553 39 H 13.641122 12.118572 10.245635 9.450731 10.382711 40 H 12.469274 11.511270 9.158736 8.425354 8.946042 41 H 10.031280 9.057169 6.730596 5.944535 6.506378 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470655 4.288917 23 C 6.442499 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632994 7.998590 7.380338 6.304190 25 C 7.851427 8.846641 9.090264 8.413625 7.413069 26 C 8.978878 10.009568 10.345649 9.736255 8.728367 27 C 10.202274 11.169852 11.413877 10.762486 9.809612 28 C 10.435854 11.302314 11.375267 10.634158 9.760379 29 C 9.489350 10.292286 10.251303 9.441748 8.608128 30 C 8.164085 9.024934 9.053530 8.260659 7.359586 31 C 11.794872 12.613095 12.623884 11.864685 11.042349 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300697 5.445799 6.360839 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298223 8.491864 9.167375 8.784963 7.691972 38 H 9.027767 10.126685 10.601134 10.077175 9.028349 39 H 11.087283 12.078744 12.382776 11.772490 10.809144 40 H 9.901402 10.606574 10.424686 9.554242 8.809712 41 H 7.492102 8.285449 8.201090 7.337139 6.473069 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663705 5.293825 6.643466 7.240342 8.685824 34 H 3.877741 4.602081 6.253339 6.588729 7.958013 35 H 6.017129 7.071349 9.156691 8.892020 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218782 4.854335 2.718673 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062398 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929363 7.120866 43 H 2.774187 3.498323 5.239630 5.405988 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514295 13.762589 13.980086 12.975155 11.647391 33 H 9.541204 10.892266 11.450227 10.754921 9.385356 34 H 8.971580 10.251260 10.625563 9.791814 8.445663 35 H 11.171039 12.191476 12.097578 10.956737 9.815634 36 H 6.257587 7.326759 7.313278 6.217133 4.919644 37 H 2.892042 4.225764 5.273533 5.307087 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324134 9.472576 9.582962 8.562422 7.277371 43 H 7.728045 8.977298 9.336687 8.525136 7.200938 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012118 5.209477 3.830239 0.000000 35 H 13.301381 6.175070 7.350083 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606117 10.719552 7.255993 7.000371 10.079063 38 H 4.579980 12.516288 9.271141 8.890932 11.457048 39 H 2.671917 14.649283 11.611394 11.068584 13.161910 40 H 2.675443 13.315244 11.382916 10.304643 11.070439 41 H 4.598915 10.896497 8.953187 7.887363 8.949821 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710535 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615563 2.222871 0.000000 39 H 8.329430 4.670699 2.453710 0.000000 40 H 6.537869 6.331839 4.959730 4.303584 0.000000 41 H 4.106030 4.796378 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496028 10.405559 8.899078 43 H 3.321997 6.072242 7.688383 9.799408 9.056386 41 42 43 41 H 0.000000 42 H 6.536881 0.000000 43 H 6.686813 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436479653 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000387 0.000000001 -0.000000038 2 9 -0.000000816 -0.000000226 0.000000368 3 9 -0.000000653 0.000000105 -0.000000098 4 8 -0.000000084 0.000000102 -0.000000111 5 1 -0.000000074 -0.000000017 0.000000034 6 7 -0.000000631 0.000000432 -0.000000477 7 7 -0.000000725 0.000000407 -0.000000405 8 7 -0.000000475 0.000000354 -0.000000423 9 7 0.000000253 -0.000000070 0.000000047 10 7 0.000001186 -0.000000397 0.000000366 11 6 -0.000000815 0.000000422 -0.000000449 12 6 -0.000000410 0.000000375 -0.000000431 13 6 -0.000000315 0.000000307 -0.000000344 14 6 -0.000000253 0.000000086 -0.000000112 15 6 -0.000000480 0.000000038 0.000000030 16 6 -0.000000527 -0.000000068 0.000000150 17 6 -0.000000760 -0.000000148 0.000000268 18 6 -0.000000941 -0.000000139 0.000000288 19 6 -0.000000861 -0.000000041 0.000000198 20 6 -0.000000615 0.000000042 0.000000056 21 6 -0.000000099 0.000000072 -0.000000048 22 6 0.000000161 -0.000000017 -0.000000016 23 6 0.000000620 -0.000000073 0.000000029 24 6 0.000000537 -0.000000101 0.000000081 25 6 0.000000656 -0.000000165 0.000000123 26 6 0.000000930 -0.000000194 0.000000139 27 6 0.000001054 -0.000000266 0.000000203 28 6 0.000000937 -0.000000287 0.000000242 29 6 0.000000680 -0.000000249 0.000000243 30 6 0.000000539 -0.000000199 0.000000184 31 6 0.000001069 -0.000000347 0.000000320 32 1 -0.000001012 0.000000471 -0.000000480 33 1 -0.000000221 0.000000362 -0.000000439 34 1 -0.000000417 -0.000000069 0.000000128 35 1 -0.000001088 -0.000000211 0.000000404 36 1 -0.000000204 0.000000049 -0.000000042 37 1 0.000000814 -0.000000111 0.000000042 38 1 0.000001030 -0.000000186 0.000000111 39 1 0.000001269 -0.000000290 0.000000219 40 1 0.000000569 -0.000000269 0.000000278 41 1 0.000000334 -0.000000160 0.000000172 42 1 -0.000000418 0.000000323 -0.000000369 43 1 -0.000000132 0.000000353 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000448 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 0.000000010 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 7.73D-12 DEPred=-2.90D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00348 0.00417 0.00484 0.00882 Eigenvalues --- 0.01243 0.01505 0.01532 0.01710 0.01787 Eigenvalues --- 0.01818 0.01870 0.01957 0.02020 0.02061 Eigenvalues --- 0.02064 0.02078 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02250 Eigenvalues --- 0.02289 0.02319 0.02397 0.02482 0.02506 Eigenvalues --- 0.02560 0.03449 0.04602 0.04716 0.04960 Eigenvalues --- 0.05514 0.06184 0.06413 0.07255 0.07413 Eigenvalues --- 0.07865 0.08224 0.09469 0.12577 0.12873 Eigenvalues --- 0.15505 0.15567 0.15808 0.15920 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16028 0.16113 Eigenvalues --- 0.16213 0.16603 0.19066 0.20571 0.22043 Eigenvalues --- 0.22564 0.22923 0.23231 0.23333 0.23685 Eigenvalues --- 0.23886 0.24343 0.24500 0.24757 0.24906 Eigenvalues --- 0.25078 0.25144 0.25507 0.25829 0.26042 Eigenvalues --- 0.27131 0.28399 0.31891 0.33377 0.34092 Eigenvalues --- 0.34448 0.34618 0.34957 0.35211 0.35320 Eigenvalues --- 0.35358 0.35384 0.35455 0.35556 0.35691 Eigenvalues --- 0.35853 0.35917 0.36428 0.36598 0.39624 Eigenvalues --- 0.40259 0.40664 0.41047 0.41733 0.42392 Eigenvalues --- 0.43227 0.43706 0.44552 0.45350 0.45589 Eigenvalues --- 0.46172 0.46484 0.46670 0.46955 0.48936 Eigenvalues --- 0.49408 0.50781 0.51569 0.52093 0.52150 Eigenvalues --- 0.53229 0.54004 0.54611 0.55853 0.56655 Eigenvalues --- 0.59888 0.65794 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.75666659D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.12545569D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D27 -3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12467 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06461 -0.00000 0.00000 -0.00005 -0.00005 -3.06467 D80 0.07642 -0.00000 0.00000 -0.00005 -0.00005 0.07637 D81 0.08933 -0.00000 0.00000 -0.00006 -0.00006 0.08928 D82 -3.05282 -0.00000 0.00000 -0.00006 -0.00006 -3.05288 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.618857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185028 5.343645 7.723420 2 9 0 -0.334117 7.422688 1.451702 3 9 0 2.955948 10.171522 4.811723 4 8 0 2.720130 5.928159 5.038285 5 1 0 1.770449 5.750523 5.006996 6 7 0 5.167105 6.083889 1.617364 7 7 0 4.921041 8.146144 2.518985 8 7 0 4.750319 7.190805 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100248 9.168823 15.948854 11 6 0 5.168072 7.431337 1.436418 12 6 0 4.896402 5.971347 2.903400 13 6 0 4.418110 7.541578 4.817748 14 6 0 2.919276 7.320715 5.137350 15 6 0 2.016689 8.106824 4.121853 16 6 0 1.203529 7.406183 3.225193 17 6 0 0.442688 8.112266 2.303932 18 6 0 0.410081 9.510503 2.297119 19 6 0 1.250226 10.170807 3.163114 20 6 0 2.055318 9.499664 4.037472 21 6 0 2.567859 7.838286 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744944 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085403 6.428449 12.149881 27 6 0 0.734229 6.901974 13.404174 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736466 9.169577 12.537566 30 6 0 1.087165 8.685725 11.287558 31 6 0 0.194525 8.770007 14.897420 32 1 0 5.362260 7.900700 0.481598 33 1 0 4.796904 5.055725 3.467989 34 1 0 1.194190 6.323775 3.179586 35 1 0 -0.316591 10.017934 1.664578 36 1 0 2.580434 8.915162 6.605642 37 1 0 1.578758 4.609835 9.955992 38 1 0 1.225237 5.360685 12.018120 39 1 0 0.598220 6.214075 14.231548 40 1 0 0.599440 10.233997 12.694973 41 1 0 1.228001 9.367163 10.456097 42 1 0 4.677154 8.589143 4.958063 43 1 0 5.001287 6.923799 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664209 5.639317 4.208877 4.810198 7 N 6.513518 5.411022 3.635986 4.013768 4.674979 8 N 5.307063 5.471806 3.732313 2.864478 3.653160 9 N 2.602384 7.635491 4.766102 4.205658 4.230723 10 N 9.354798 14.603804 11.592301 11.725909 11.615014 11 C 7.265219 5.502217 4.877991 4.607104 5.207495 12 C 5.565802 5.618910 5.004851 3.048895 3.774316 13 C 4.273231 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044943 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827183 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775663 6.658182 4.204381 2.869040 2.961244 23 C 1.694261 8.395140 6.632346 4.444831 4.353583 24 C 2.561577 8.533297 6.093213 4.903706 4.851043 25 C 3.994580 9.756601 7.090987 6.362629 6.286634 26 C 4.688233 10.837646 8.447372 7.314193 7.207613 27 C 6.066644 12.011415 9.458129 8.653335 8.538864 28 C 6.771054 12.215348 9.308767 9.142210 9.043041 29 C 6.317602 11.273604 8.100534 8.407195 8.334779 30 C 5.007782 10.017952 6.901912 7.023116 6.966187 31 C 8.195629 13.523389 10.550402 10.566803 10.460464 32 H 8.311277 5.798130 5.449491 5.624515 6.164705 33 H 5.001349 5.999609 5.600547 2.745899 3.465648 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808467 36 H 3.763179 6.106159 2.222070 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878080 8.835817 7.160644 7.043088 39 H 6.755097 12.870682 10.485865 9.439297 9.310283 40 H 7.151641 11.626956 8.228163 9.036727 8.976514 41 H 4.957027 9.343463 5.957496 6.588314 6.562548 42 H 4.938740 6.226397 2.342625 3.304120 4.063138 43 H 3.917391 6.719472 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504426 3.317529 2.957899 4.649028 12.061808 16 C 4.476998 3.855667 3.561109 5.577344 12.911169 17 C 5.187080 4.483641 4.554393 6.619285 13.696532 18 C 5.901951 4.717993 5.056897 6.860351 13.665543 19 C 5.868064 4.241349 4.606465 6.137779 12.895848 20 C 5.216097 3.514284 3.595375 5.044396 12.109374 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479321 7.989643 6.829192 2.306809 7.773883 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342759 8.376040 2.437984 5.390761 26 C 11.301015 10.507937 9.461371 3.719366 4.831937 27 C 12.619372 11.728797 10.727925 4.859968 3.508612 28 C 13.029112 11.914295 11.030204 5.061411 2.592648 29 C 12.182071 10.905505 10.120230 4.214062 3.512404 30 C 10.813331 9.585282 8.770165 2.828961 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275762 4.200815 3.671066 5.784935 13.146257 35 H 6.749064 5.627291 6.073854 7.770423 14.311126 36 H 6.292050 4.771854 4.192077 2.556544 9.723478 37 H 9.196836 8.887374 7.675362 3.343945 7.714780 38 H 11.146169 10.566518 9.434395 4.079141 5.631119 39 H 13.416755 12.633440 11.584846 5.824415 3.488199 40 H 12.680709 11.251049 10.571928 4.851564 3.494553 41 H 10.218592 8.838958 8.129032 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077854 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786508 2.563318 1.569671 0.000000 16 C 4.349477 3.974874 3.590000 2.570494 1.398616 17 C 4.852370 4.977797 4.738031 3.845556 2.404651 18 C 5.263290 5.746328 5.127820 4.377002 2.807340 19 C 5.082882 5.567541 4.436907 3.847904 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649272 4.742800 5.854503 24 C 9.038711 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164720 7.039641 26 C 11.508790 10.011496 8.130570 7.303069 8.254300 27 C 12.773659 11.333843 9.365190 8.560966 9.447637 28 C 13.039953 11.775559 9.625854 8.842439 9.595825 29 C 12.078746 10.970455 8.706347 7.933861 8.578615 30 C 10.736492 9.600638 7.366323 6.560865 7.248894 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853910 3.382666 4.179275 34 H 4.478512 3.729191 3.815794 2.793323 2.177989 35 H 6.068284 6.714525 6.204210 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561905 5.689039 6.816002 38 H 11.480678 9.845226 8.172887 7.352310 8.397541 39 H 13.641137 12.118590 10.245656 9.450735 10.382701 40 H 12.469257 11.511254 9.158713 8.425349 8.946052 41 H 10.031261 9.057150 6.730567 5.944529 6.506391 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442496 7.632135 8.228899 7.774985 6.664255 24 C 6.548164 7.632992 7.998587 7.380335 6.304188 25 C 7.851426 8.846638 9.090261 8.413622 7.413068 26 C 8.978863 10.009547 10.345629 9.736241 8.728360 27 C 10.202261 11.169833 11.413859 10.762473 9.809606 28 C 10.435854 11.302312 11.375265 10.634156 9.760377 29 C 9.489363 10.292302 10.251318 9.441756 8.608131 30 C 8.164099 9.024952 9.053547 8.260669 7.359590 31 C 11.794872 12.613094 12.623882 11.864682 11.042346 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300692 5.445794 6.360834 6.231848 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870247 4.860888 3.898345 2.685681 37 H 7.298220 8.491861 9.167371 8.784961 7.691971 38 H 9.027740 10.126649 10.601100 10.077153 9.028339 39 H 11.087262 12.078714 12.382747 11.772471 10.809135 40 H 9.901424 10.606604 10.424715 9.554258 8.809719 41 H 7.492130 8.285486 8.201126 7.337161 6.473079 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293826 6.643469 7.240344 8.685827 34 H 3.877742 4.602081 6.253336 6.588728 7.958012 35 H 6.017130 7.071348 9.156687 8.892017 9.919580 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218789 4.854339 2.718670 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950462 6.186649 5.913621 4.627111 3.406978 41 H 4.470586 3.766928 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124159 5.929365 7.120867 43 H 2.774187 3.498325 5.239635 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514306 13.762598 13.980086 12.975145 11.647381 33 H 9.541218 10.892278 11.450229 10.754913 9.385346 34 H 8.971565 10.251247 10.625563 9.791827 8.445678 35 H 11.171015 12.191454 12.097575 10.956756 9.815654 36 H 6.257591 7.326762 7.313276 6.217127 4.919638 37 H 2.892041 4.225764 5.273536 5.307092 4.315971 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324152 9.472591 9.582961 8.562405 7.277352 43 H 7.728069 8.977318 9.336689 8.525119 7.200918 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012119 5.209477 3.830233 0.000000 35 H 13.301378 6.175069 7.350078 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832921 37 H 6.606121 10.719553 7.255995 7.000369 10.079059 38 H 4.579980 12.516308 9.271167 8.890904 11.457008 39 H 2.671917 14.649297 11.611413 11.068562 13.161875 40 H 2.675443 13.315226 11.382901 10.304666 11.070475 41 H 4.598915 10.896478 8.953168 7.887392 8.949864 42 H 10.904929 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615571 2.222863 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537860 6.331846 4.959729 4.303583 0.000000 41 H 4.106018 4.796384 4.300207 4.959094 2.481745 42 H 2.686454 7.100299 8.496062 10.405583 8.899048 43 H 3.321997 6.072245 7.688427 9.799440 9.056355 41 42 43 41 H 0.000000 42 H 6.536845 0.000000 43 H 6.686774 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437447858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2173 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2495 1740. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000396 -0.000000042 -0.000000041 2 9 -0.000000789 -0.000000196 0.000000398 3 9 -0.000000597 0.000000130 -0.000000080 4 8 -0.000000136 0.000000045 -0.000000105 5 1 -0.000000018 -0.000000010 0.000000041 6 7 -0.000000626 0.000000406 -0.000000448 7 7 -0.000000750 0.000000378 -0.000000439 8 7 -0.000000487 0.000000341 -0.000000343 9 7 0.000000274 -0.000000086 0.000000031 10 7 0.000001176 -0.000000396 0.000000379 11 6 -0.000000795 0.000000474 -0.000000470 12 6 -0.000000413 0.000000373 -0.000000483 13 6 -0.000000299 0.000000280 -0.000000338 14 6 -0.000000185 0.000000151 -0.000000111 15 6 -0.000000481 0.000000057 0.000000059 16 6 -0.000000574 -0.000000053 0.000000108 17 6 -0.000000788 -0.000000202 0.000000233 18 6 -0.000000916 -0.000000142 0.000000289 19 6 -0.000000821 -0.000000022 0.000000208 20 6 -0.000000737 0.000000020 0.000000021 21 6 -0.000000109 0.000000019 -0.000000062 22 6 0.000000153 0.000000058 -0.000000004 23 6 0.000000612 -0.000000072 0.000000051 24 6 0.000000497 -0.000000099 0.000000055 25 6 0.000000675 -0.000000175 0.000000146 26 6 0.000000941 -0.000000207 0.000000132 27 6 0.000001087 -0.000000285 0.000000223 28 6 0.000000933 -0.000000289 0.000000252 29 6 0.000000650 -0.000000230 0.000000203 30 6 0.000000528 -0.000000191 0.000000182 31 6 0.000001076 -0.000000343 0.000000320 32 1 -0.000001012 0.000000470 -0.000000479 33 1 -0.000000226 0.000000374 -0.000000432 34 1 -0.000000413 -0.000000050 0.000000134 35 1 -0.000001094 -0.000000218 0.000000409 36 1 -0.000000192 0.000000055 -0.000000060 37 1 0.000000816 -0.000000113 0.000000044 38 1 0.000001047 -0.000000174 0.000000118 39 1 0.000001280 -0.000000286 0.000000219 40 1 0.000000556 -0.000000274 0.000000276 41 1 0.000000314 -0.000000166 0.000000169 42 1 -0.000000406 0.000000323 -0.000000364 43 1 -0.000000149 0.000000365 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000448 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 0.000000020 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= 4.55D-13 DEPred=-4.62D-12 R=-9.85D-02 Trust test=-9.85D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00347 0.00416 0.00487 0.00876 Eigenvalues --- 0.01240 0.01507 0.01532 0.01709 0.01787 Eigenvalues --- 0.01817 0.01875 0.01948 0.02019 0.02060 Eigenvalues --- 0.02063 0.02082 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02272 Eigenvalues --- 0.02289 0.02319 0.02396 0.02482 0.02506 Eigenvalues --- 0.02559 0.03454 0.04600 0.04719 0.04959 Eigenvalues --- 0.05513 0.06176 0.06408 0.07251 0.07405 Eigenvalues --- 0.07859 0.08222 0.09464 0.12568 0.12876 Eigenvalues --- 0.15511 0.15564 0.15800 0.15917 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16026 0.16113 Eigenvalues --- 0.16215 0.16624 0.19064 0.20536 0.22042 Eigenvalues --- 0.22567 0.22918 0.23223 0.23333 0.23683 Eigenvalues --- 0.23887 0.24344 0.24503 0.24751 0.24905 Eigenvalues --- 0.25077 0.25145 0.25509 0.25830 0.26054 Eigenvalues --- 0.27114 0.28395 0.31890 0.33374 0.34071 Eigenvalues --- 0.34443 0.34617 0.34956 0.35210 0.35320 Eigenvalues --- 0.35358 0.35384 0.35455 0.35557 0.35691 Eigenvalues --- 0.35852 0.35917 0.36403 0.36595 0.39606 Eigenvalues --- 0.40250 0.40668 0.41042 0.41734 0.42393 Eigenvalues --- 0.43235 0.43716 0.44539 0.45348 0.45593 Eigenvalues --- 0.46176 0.46487 0.46668 0.46962 0.48937 Eigenvalues --- 0.49390 0.50783 0.51560 0.52080 0.52145 Eigenvalues --- 0.53213 0.53992 0.54622 0.55857 0.56653 Eigenvalues --- 0.59879 0.65752 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.04446792D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.33807886D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23667 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01057 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 0.00000 0.00000 0.00000 0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00001 0.00001 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00001 0.00001 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D79 -3.06467 0.00000 0.00000 0.00009 0.00009 -3.06458 D80 0.07637 0.00000 0.00000 0.00008 0.00008 0.07645 D81 0.08928 0.00000 0.00000 0.00009 0.00009 0.08937 D82 -3.05288 0.00000 0.00000 0.00009 0.00009 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13118 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00001 -0.00001 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.262055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185004 5.343645 7.723415 2 9 0 -0.334111 7.422734 1.451691 3 9 0 2.955975 10.171521 4.811728 4 8 0 2.720107 5.928160 5.038280 5 1 0 1.770424 5.750535 5.006990 6 7 0 5.167096 6.083864 1.617369 7 7 0 4.921050 8.146120 2.518990 8 7 0 4.750315 7.190783 3.460538 9 7 0 1.882934 7.714798 8.752392 10 7 0 -0.100247 9.168816 15.948858 11 6 0 5.168078 7.431311 1.436423 12 6 0 4.896388 5.971323 2.903404 13 6 0 4.418107 7.541559 4.817751 14 6 0 2.919269 7.320713 5.137349 15 6 0 2.016694 8.106835 4.121851 16 6 0 1.203528 7.406206 3.225186 17 6 0 0.442699 8.112300 2.303925 18 6 0 0.410109 9.510538 2.297114 19 6 0 1.250260 10.170829 3.163113 20 6 0 2.055340 9.499675 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204843 7.114839 7.599078 23 6 0 1.744926 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085500 6.428456 12.149903 27 6 0 0.734326 6.901979 13.404197 28 6 0 0.556932 8.277909 13.604455 29 6 0 0.736371 9.169567 12.537546 30 6 0 1.087071 8.685716 11.287538 31 6 0 0.194526 8.770001 14.897423 32 1 0 5.362274 7.900673 0.481605 33 1 0 4.796879 5.055703 3.467993 34 1 0 1.194176 6.323798 3.179578 35 1 0 -0.316554 10.017979 1.664572 36 1 0 2.580440 8.915161 6.605643 37 1 0 1.578727 4.609838 9.955987 38 1 0 1.225417 5.360701 12.018159 39 1 0 0.598394 6.214087 14.231589 40 1 0 0.599271 10.233979 12.694937 41 1 0 1.227833 9.367149 10.456059 42 1 0 4.677162 8.589121 4.958069 43 1 0 5.001274 6.923773 5.505826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071285 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635988 4.013767 4.674978 8 N 5.307058 5.471806 3.732314 2.864478 3.653160 9 N 2.602385 7.635497 4.766102 4.205658 4.230723 10 N 9.354796 14.603812 11.592307 11.725909 11.615013 11 C 7.265215 5.502217 4.877994 4.607103 5.207495 12 C 5.565796 5.618913 5.004853 3.048894 3.774317 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542556 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497487 17 C 6.330241 1.343591 4.104391 4.175375 3.827186 18 C 7.068097 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604334 2.372213 4.865896 4.817620 20 C 5.556579 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658187 4.204382 2.869040 2.961244 23 C 1.694261 8.395152 6.632346 4.444831 4.353585 24 C 2.561577 8.533308 6.093214 4.903706 4.851044 25 C 3.994579 9.756612 7.090989 6.362629 6.286635 26 C 4.688232 10.837694 8.447368 7.314193 7.207628 27 C 6.066643 12.011459 9.458126 8.653335 8.538876 28 C 6.771052 12.215357 9.308771 9.142209 9.043040 29 C 6.317600 11.273577 8.100544 8.407194 8.334765 30 C 5.007781 10.017922 6.901922 7.023115 6.966171 31 C 8.195627 13.523397 10.550408 10.566802 10.460463 32 H 8.311273 5.798129 5.449494 5.624513 6.164706 33 H 5.001342 5.999614 5.600548 2.745900 3.465650 34 H 4.752778 2.555174 4.535727 2.437164 2.000032 35 H 8.050887 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159388 7.700164 5.217716 5.082372 38 H 4.400673 10.878159 8.835806 7.160643 7.043116 39 H 6.755096 12.870749 10.485860 9.439298 9.310304 40 H 7.151639 11.626903 8.228179 9.036725 8.976491 41 H 4.957025 9.343397 5.957513 6.588312 6.562519 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917383 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022108 6.947768 6.041538 0.000000 10 N 15.577336 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806707 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649031 12.061813 16 C 4.477001 3.855666 3.561109 5.577349 12.911175 17 C 5.187084 4.483640 4.554394 6.619291 13.696540 18 C 5.901955 4.717992 5.056897 6.860357 13.665553 19 C 5.868068 4.241349 4.606466 6.137784 12.895858 20 C 5.216100 3.514285 3.595376 5.044399 12.109381 21 C 5.781466 4.612809 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989638 6.829186 2.306809 7.773880 24 C 8.883820 8.036627 7.014006 1.343305 6.862383 25 C 10.305272 9.342756 8.376036 2.437985 5.390760 26 C 11.300994 10.507916 9.461346 3.719363 4.831937 27 C 12.619354 11.728780 10.727904 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182083 10.905523 10.120247 4.214066 3.512404 30 C 10.813344 9.585301 8.770183 2.828966 4.834357 31 C 14.432658 13.264798 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594447 14.023963 34 H 4.275765 4.200813 3.671067 5.784939 13.146260 35 H 6.749067 5.627289 6.073854 7.770430 14.311139 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196831 8.887370 7.675357 3.343944 7.714773 38 H 11.146131 10.566479 9.434351 4.079134 5.631120 39 H 13.416727 12.633411 11.584814 5.824412 3.488199 40 H 12.680733 11.251081 10.571959 4.851569 3.494553 41 H 10.218620 8.838995 8.129069 2.462093 5.654553 42 H 4.204358 2.490951 2.050195 4.792602 11.998213 43 H 3.981588 3.228275 2.077853 4.570554 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501229 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194195 5.649266 4.742800 5.854507 24 C 9.038707 7.618477 5.694208 4.797864 5.767737 25 C 10.400500 9.042896 7.011553 6.164719 7.039645 26 C 11.508771 10.011472 8.130542 7.303064 8.254314 27 C 12.773643 11.333822 9.365167 8.560963 9.447650 28 C 13.039953 11.775555 9.625852 8.842440 9.595829 29 C 12.078761 10.970469 8.706366 7.933865 8.578609 30 C 10.736508 9.600652 7.366345 6.560870 7.248887 31 C 14.412731 13.183193 10.997612 10.236391 10.948654 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714529 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672157 37 H 9.665770 7.911981 6.561900 5.689039 6.816007 38 H 11.480641 9.845183 8.172838 7.352301 8.397562 39 H 13.641111 12.118558 10.245620 9.450729 10.382720 40 H 12.469285 11.511279 9.158749 8.425357 8.946040 41 H 10.031292 9.057180 6.730612 5.944538 6.506372 42 H 3.739453 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688785 4.990238 4.259320 2.993622 22 C 4.496494 5.669103 6.088618 5.470657 4.288919 23 C 6.442503 7.632145 8.228909 7.774992 6.664259 24 C 6.548171 7.633001 7.998596 7.380342 6.304192 25 C 7.851432 8.846647 9.090271 8.413630 7.413073 26 C 8.978891 10.009586 10.345667 9.736267 8.728373 27 C 10.202287 11.169869 11.413894 10.762498 9.809619 28 C 10.435859 11.302321 11.375275 10.634165 9.760383 29 C 9.489347 10.292282 10.251300 9.441747 8.608129 30 C 8.164081 9.024928 9.053526 8.260657 7.359586 31 C 11.794877 12.613102 12.623892 11.864692 11.042353 32 H 5.006686 5.250509 5.514678 5.408582 5.112418 33 H 4.300696 5.445798 6.360838 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298228 8.491870 9.167380 8.784967 7.691975 38 H 9.027787 10.126712 10.601159 10.077191 9.028356 39 H 11.087300 12.078768 12.382800 11.772506 10.809152 40 H 9.901394 10.606563 10.424676 9.554236 8.809711 41 H 7.492089 8.285432 8.201074 7.337129 6.473065 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551350 1.471874 0.000000 26 C 6.032884 4.736460 3.022578 2.510102 1.401679 27 C 7.229094 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800407 7.748985 6.625201 5.699866 4.228240 32 H 6.612635 7.825940 9.878571 10.032359 11.374394 33 H 4.663704 5.293823 6.643461 7.240337 8.685820 34 H 3.877742 4.602084 6.253343 6.588734 7.958018 35 H 6.017131 7.071353 9.156698 8.892028 9.919593 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940982 38 H 6.218778 4.854333 2.718674 2.747684 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950471 6.186653 5.913617 4.627111 3.406977 41 H 4.470598 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906507 6.124153 5.929360 7.120863 43 H 2.774186 3.498320 5.239624 5.405982 6.718517 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514288 13.762583 13.980086 12.975160 11.647397 33 H 9.541192 10.892255 11.450224 10.754924 9.385359 34 H 8.971594 10.251273 10.625567 9.791810 8.445658 35 H 11.171061 12.191497 12.097588 10.956734 9.815628 36 H 6.257585 7.326758 7.313279 6.217137 4.919648 37 H 2.892043 4.225763 5.273530 5.307084 4.315963 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324121 9.472565 9.582961 8.562431 7.277380 43 H 7.728026 8.977282 9.336683 8.525144 7.200947 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012123 5.209476 3.830237 0.000000 35 H 13.301391 6.175069 7.350082 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832921 37 H 6.606115 10.719550 7.255988 7.000376 10.079070 38 H 4.579980 12.516274 9.271122 8.890953 11.457080 39 H 2.671917 14.649273 11.611379 11.068601 13.161939 40 H 2.675443 13.315254 11.382924 10.304634 11.070426 41 H 4.598915 10.896508 8.953196 7.887350 8.949802 42 H 10.904930 4.580619 3.836627 4.519503 6.150281 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615558 2.222876 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537875 6.331836 4.959730 4.303584 0.000000 41 H 4.106037 4.796374 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496005 10.405542 8.899094 43 H 3.321997 6.072237 7.688353 9.799385 9.056402 41 42 43 41 H 0.000000 42 H 6.536902 0.000000 43 H 6.686834 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435681039 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000075 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 4.95D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2533 1384. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000392 -0.000000006 -0.000000048 2 9 -0.000000817 -0.000000226 0.000000369 3 9 -0.000000673 0.000000087 -0.000000107 4 8 -0.000000143 0.000000074 -0.000000106 5 1 -0.000000022 -0.000000016 0.000000040 6 7 -0.000000643 0.000000414 -0.000000470 7 7 -0.000000737 0.000000418 -0.000000405 8 7 -0.000000476 0.000000351 -0.000000425 9 7 0.000000255 -0.000000061 0.000000005 10 7 0.000001180 -0.000000391 0.000000387 11 6 -0.000000801 0.000000425 -0.000000441 12 6 -0.000000405 0.000000370 -0.000000446 13 6 -0.000000316 0.000000302 -0.000000347 14 6 -0.000000214 0.000000112 -0.000000113 15 6 -0.000000494 0.000000066 0.000000037 16 6 -0.000000515 -0.000000066 0.000000169 17 6 -0.000000768 -0.000000192 0.000000245 18 6 -0.000000949 -0.000000111 0.000000289 19 6 -0.000000833 -0.000000029 0.000000221 20 6 -0.000000605 0.000000039 0.000000052 21 6 -0.000000114 0.000000099 -0.000000054 22 6 0.000000150 -0.000000013 -0.000000013 23 6 0.000000620 -0.000000075 0.000000027 24 6 0.000000545 -0.000000118 0.000000103 25 6 0.000000649 -0.000000163 0.000000121 26 6 0.000000929 -0.000000210 0.000000164 27 6 0.000001042 -0.000000237 0.000000220 28 6 0.000000924 -0.000000268 0.000000282 29 6 0.000000677 -0.000000267 0.000000273 30 6 0.000000532 -0.000000170 0.000000202 31 6 0.000001102 -0.000000384 0.000000217 32 1 -0.000001015 0.000000471 -0.000000473 33 1 -0.000000218 0.000000373 -0.000000443 34 1 -0.000000419 -0.000000065 0.000000129 35 1 -0.000001093 -0.000000215 0.000000403 36 1 -0.000000200 0.000000035 -0.000000043 37 1 0.000000815 -0.000000111 0.000000043 38 1 0.000001028 -0.000000183 0.000000110 39 1 0.000001274 -0.000000286 0.000000200 40 1 0.000000574 -0.000000283 0.000000268 41 1 0.000000337 -0.000000164 0.000000173 42 1 -0.000000416 0.000000311 -0.000000369 43 1 -0.000000141 0.000000362 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000016 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= 1.64D-11 DEPred=-1.26D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00340 0.00416 0.00484 0.00884 Eigenvalues --- 0.01243 0.01507 0.01532 0.01709 0.01787 Eigenvalues --- 0.01818 0.01871 0.01961 0.02021 0.02061 Eigenvalues --- 0.02064 0.02076 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02255 Eigenvalues --- 0.02289 0.02319 0.02397 0.02482 0.02506 Eigenvalues --- 0.02561 0.03450 0.04601 0.04719 0.04958 Eigenvalues --- 0.05514 0.06178 0.06417 0.07254 0.07407 Eigenvalues --- 0.07855 0.08225 0.09471 0.12581 0.12863 Eigenvalues --- 0.15501 0.15568 0.15813 0.15918 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16029 0.16114 Eigenvalues --- 0.16214 0.16596 0.19063 0.20576 0.22043 Eigenvalues --- 0.22562 0.22925 0.23229 0.23333 0.23686 Eigenvalues --- 0.23885 0.24345 0.24501 0.24755 0.24906 Eigenvalues --- 0.25077 0.25143 0.25512 0.25829 0.26046 Eigenvalues --- 0.27134 0.28401 0.31885 0.33380 0.34096 Eigenvalues --- 0.34449 0.34617 0.34954 0.35211 0.35319 Eigenvalues --- 0.35359 0.35386 0.35455 0.35557 0.35692 Eigenvalues --- 0.35852 0.35918 0.36444 0.36588 0.39631 Eigenvalues --- 0.40270 0.40688 0.41062 0.41740 0.42392 Eigenvalues --- 0.43224 0.43730 0.44557 0.45345 0.45574 Eigenvalues --- 0.46168 0.46485 0.46671 0.46954 0.48937 Eigenvalues --- 0.49411 0.50747 0.51574 0.52057 0.52142 Eigenvalues --- 0.53224 0.54013 0.54652 0.55874 0.56664 Eigenvalues --- 0.59891 0.65810 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.08319422D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.59450 0.40550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 0.00000 -0.00000 0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 -0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 0.00000 2.72241 R13 2.53090 -0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 -0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 -0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 -0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 -0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 -0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 -0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 -0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 -0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 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0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 -0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 -0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 -0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 -0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 -0.00000 0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 0.00000 0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 0.00000 -0.00000 0.00792 D76 3.13774 0.00000 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0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 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=-4.911544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185014 5.343645 7.723417 2 9 0 -0.334115 7.422716 1.451698 3 9 0 2.955966 10.171521 4.811725 4 8 0 2.720117 5.928160 5.038282 5 1 0 1.770435 5.750530 5.006993 6 7 0 5.167100 6.083874 1.617366 7 7 0 4.921046 8.146130 2.518987 8 7 0 4.750317 7.190791 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948855 11 6 0 5.168075 7.431321 1.436420 12 6 0 4.896394 5.971333 2.903402 13 6 0 4.418109 7.541566 4.817750 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016692 8.106831 4.121853 16 6 0 1.203528 7.406197 3.225190 17 6 0 0.442694 8.112286 2.303929 18 6 0 0.410098 9.510524 2.297117 19 6 0 1.250247 10.170820 3.163114 20 6 0 2.055332 9.499671 4.037473 21 6 0 2.567857 7.838285 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744934 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085461 6.428453 12.149894 27 6 0 0.734287 6.901977 13.404187 28 6 0 0.556931 8.277910 13.604453 29 6 0 0.736409 9.169571 12.537553 30 6 0 1.087108 8.685720 11.287546 31 6 0 0.194524 8.770004 14.897421 32 1 0 5.362267 7.900684 0.481601 33 1 0 4.796890 5.055711 3.467991 34 1 0 1.194180 6.323789 3.179583 35 1 0 -0.316570 10.017962 1.664576 36 1 0 2.580439 8.915162 6.605642 37 1 0 1.578741 4.609837 9.955989 38 1 0 1.225344 5.360695 12.018143 39 1 0 0.598323 6.214082 14.231572 40 1 0 0.599338 10.233986 12.694951 41 1 0 1.227901 9.367154 10.456074 42 1 0 4.677160 8.589129 4.958066 43 1 0 5.001280 6.923783 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664213 5.639318 4.208876 4.810200 7 N 6.513515 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635493 4.766103 4.205658 4.230723 10 N 9.354797 14.603806 11.592305 11.725909 11.615012 11 C 7.265217 5.502218 4.877992 4.607103 5.207495 12 C 5.565799 5.618914 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830270 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395146 6.632347 4.444831 4.353583 24 C 2.561577 8.533302 6.093214 4.903706 4.851043 25 C 3.994579 9.756606 7.090989 6.362629 6.286634 26 C 4.688232 10.837673 8.447370 7.314193 7.207621 27 C 6.066643 12.011438 9.458128 8.653335 8.538870 28 C 6.771053 12.215350 9.308770 9.142209 9.043040 29 C 6.317601 11.273585 8.100541 8.407194 8.334770 30 C 5.007781 10.017932 6.901919 7.023115 6.966177 31 C 8.195628 13.523391 10.550406 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624513 6.164705 33 H 5.001345 5.999614 5.600548 2.745900 3.465650 34 H 4.752775 2.555174 4.535727 2.437164 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159382 7.700164 5.217716 5.082370 38 H 4.400673 10.878125 8.835811 7.160643 7.043104 39 H 6.755096 12.870719 10.485862 9.439297 9.310294 40 H 7.151640 11.626922 8.228174 9.036726 8.976499 41 H 4.957026 9.343421 5.957507 6.588312 6.562530 42 H 4.938737 6.226397 2.342624 3.304120 4.063138 43 H 3.917386 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649029 12.061810 16 C 4.477001 3.855666 3.561110 5.577345 12.911171 17 C 5.187083 4.483640 4.554394 6.619287 13.696535 18 C 5.901954 4.717993 5.056897 6.860353 13.665547 19 C 5.868066 4.241348 4.606465 6.137781 12.895853 20 C 5.216099 3.514284 3.595376 5.044398 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014008 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301002 10.507925 9.461357 3.719364 4.831937 27 C 12.619361 11.728787 10.727913 4.859967 3.508612 28 C 13.029110 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905516 10.120241 4.214064 3.512404 30 C 10.813339 9.585294 8.770176 2.828964 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023965 34 H 4.275765 4.200814 3.671067 5.784936 13.146257 35 H 6.749067 5.627290 6.073854 7.770425 14.311131 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196833 8.887371 7.675359 3.343944 7.714776 38 H 11.146147 10.566495 9.434369 4.079137 5.631119 39 H 13.416738 12.633423 11.584828 5.824414 3.488199 40 H 12.680724 11.251068 10.571947 4.851567 3.494553 41 H 10.218609 8.838980 8.129054 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042899 7.011555 6.164719 7.039642 26 C 11.508779 10.011483 8.130554 7.303066 8.254307 27 C 12.773650 11.333831 9.365177 8.560964 9.447644 28 C 13.039953 11.775557 9.625854 8.842439 9.595827 29 C 12.078755 10.970464 8.706359 7.933863 8.578611 30 C 10.736502 9.600647 7.366337 6.560868 7.248889 31 C 14.412731 13.183195 10.997613 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911983 6.561902 5.689039 6.816005 38 H 11.480656 9.845201 8.172858 7.352305 8.397553 39 H 13.641122 12.118572 10.245635 9.450731 10.382711 40 H 12.469274 11.511270 9.158735 8.425354 8.946044 41 H 10.031280 9.057169 6.730594 5.944534 6.506379 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288918 23 C 6.442499 7.632140 8.228904 7.774989 6.664257 24 C 6.548167 7.632996 7.998591 7.380339 6.304191 25 C 7.851428 8.846642 9.090266 8.413626 7.413070 26 C 8.978878 10.009569 10.345650 9.736256 8.728367 27 C 10.202275 11.169853 11.413878 10.762487 9.809613 28 C 10.435855 11.302315 11.375269 10.634160 9.760380 29 C 9.489352 10.292288 10.251305 9.441750 8.608129 30 C 8.164087 9.024936 9.053532 8.260661 7.359587 31 C 11.794873 12.613097 12.623886 11.864687 11.042350 32 H 5.006687 5.250510 5.514677 5.408580 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298224 8.491865 9.167376 8.784964 7.691973 38 H 9.027767 10.126685 10.601134 10.077175 9.028349 39 H 11.087283 12.078744 12.382777 11.772491 10.809145 40 H 9.901404 10.606577 10.424689 9.554244 8.809714 41 H 7.492104 8.285452 8.201093 7.337141 6.473070 42 H 4.058116 5.020211 5.112479 4.179393 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032360 11.374395 33 H 4.663704 5.293825 6.643465 7.240341 8.685824 34 H 3.877741 4.602081 6.253339 6.588730 7.958014 35 H 6.017130 7.071350 9.156693 8.892022 9.919586 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218782 4.854336 2.718672 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124155 5.929362 7.120865 43 H 2.774187 3.498322 5.239629 5.405987 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514295 13.762589 13.980086 12.975154 11.647390 33 H 9.541204 10.892265 11.450227 10.754921 9.385355 34 H 8.971580 10.251260 10.625564 9.791815 8.445664 35 H 11.171040 12.191477 12.097580 10.956740 9.815637 36 H 6.257588 7.326760 7.313278 6.217133 4.919644 37 H 2.892042 4.225764 5.273533 5.307087 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324134 9.472576 9.582962 8.562421 7.277370 43 H 7.728045 8.977298 9.336687 8.525135 7.200936 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209477 3.830238 0.000000 35 H 13.301383 6.175069 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719551 7.255992 7.000372 10.079065 38 H 4.579980 12.516288 9.271141 8.890932 11.457049 39 H 2.671917 14.649283 11.611394 11.068584 13.161911 40 H 2.675443 13.315243 11.382915 10.304645 11.070443 41 H 4.598915 10.896496 8.953186 7.887365 8.949825 42 H 10.904931 4.580619 3.836627 4.519504 6.150282 43 H 10.710534 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615563 2.222871 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303583 0.000000 41 H 4.106030 4.796378 4.300207 4.959094 2.481745 42 H 2.686456 7.100296 8.496029 10.405559 8.899077 43 H 3.321997 6.072240 7.688384 9.799408 9.056384 41 42 43 41 H 0.000000 42 H 6.536880 0.000000 43 H 6.686811 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436662211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000030 -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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2628 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1962. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2274 2153. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000389 -0.000000011 -0.000000040 2 9 -0.000000806 -0.000000213 0.000000380 3 9 -0.000000603 0.000000141 -0.000000067 4 8 -0.000000089 0.000000103 -0.000000104 5 1 -0.000000072 -0.000000024 0.000000033 6 7 -0.000000627 0.000000434 -0.000000493 7 7 -0.000000728 0.000000374 -0.000000407 8 7 -0.000000479 0.000000364 -0.000000397 9 7 0.000000269 -0.000000038 0.000000027 10 7 0.000001185 -0.000000399 0.000000364 11 6 -0.000000811 0.000000436 -0.000000457 12 6 -0.000000413 0.000000390 -0.000000428 13 6 -0.000000319 0.000000291 -0.000000345 14 6 -0.000000235 0.000000129 -0.000000130 15 6 -0.000000503 -0.000000004 0.000000013 16 6 -0.000000525 -0.000000043 0.000000155 17 6 -0.000000742 -0.000000098 0.000000282 18 6 -0.000000920 -0.000000142 0.000000309 19 6 -0.000000910 -0.000000083 0.000000131 20 6 -0.000000680 0.000000006 0.000000039 21 6 -0.000000090 0.000000053 -0.000000070 22 6 0.000000160 -0.000000007 -0.000000009 23 6 0.000000618 -0.000000104 0.000000033 24 6 0.000000517 -0.000000107 0.000000075 25 6 0.000000664 -0.000000164 0.000000137 26 6 0.000000931 -0.000000211 0.000000167 27 6 0.000001066 -0.000000236 0.000000214 28 6 0.000000929 -0.000000282 0.000000273 29 6 0.000000658 -0.000000262 0.000000264 30 6 0.000000530 -0.000000175 0.000000178 31 6 0.000001082 -0.000000360 0.000000281 32 1 -0.000001012 0.000000469 -0.000000480 33 1 -0.000000223 0.000000356 -0.000000434 34 1 -0.000000417 -0.000000055 0.000000128 35 1 -0.000001068 -0.000000227 0.000000423 36 1 -0.000000203 0.000000055 -0.000000041 37 1 0.000000813 -0.000000121 0.000000052 38 1 0.000001042 -0.000000189 0.000000107 39 1 0.000001278 -0.000000290 0.000000212 40 1 0.000000564 -0.000000271 0.000000270 41 1 0.000000327 -0.000000161 0.000000161 42 1 -0.000000412 0.000000324 -0.000000366 43 1 -0.000000133 0.000000355 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000448 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 0.000000009 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= -1.82D-11 DEPred=-4.91D-12 R= 3.70D+00 Trust test= 3.70D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00345 0.00416 0.00488 0.00878 Eigenvalues --- 0.01241 0.01506 0.01532 0.01709 0.01787 Eigenvalues --- 0.01817 0.01873 0.01952 0.02020 0.02060 Eigenvalues --- 0.02064 0.02081 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02267 Eigenvalues --- 0.02289 0.02319 0.02397 0.02482 0.02506 Eigenvalues --- 0.02559 0.03456 0.04601 0.04721 0.04958 Eigenvalues --- 0.05514 0.06183 0.06411 0.07255 0.07407 Eigenvalues --- 0.07857 0.08221 0.09466 0.12568 0.12874 Eigenvalues --- 0.15510 0.15565 0.15804 0.15916 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16027 0.16114 Eigenvalues --- 0.16215 0.16620 0.19065 0.20562 0.22042 Eigenvalues --- 0.22563 0.22920 0.23219 0.23329 0.23684 Eigenvalues --- 0.23888 0.24344 0.24508 0.24751 0.24905 Eigenvalues --- 0.25077 0.25145 0.25515 0.25830 0.26058 Eigenvalues --- 0.27126 0.28402 0.31881 0.33383 0.34077 Eigenvalues --- 0.34443 0.34617 0.34956 0.35211 0.35319 Eigenvalues --- 0.35359 0.35388 0.35455 0.35557 0.35695 Eigenvalues --- 0.35853 0.35918 0.36415 0.36583 0.39632 Eigenvalues --- 0.40278 0.40710 0.41047 0.41747 0.42394 Eigenvalues --- 0.43245 0.43714 0.44550 0.45344 0.45583 Eigenvalues --- 0.46172 0.46476 0.46666 0.46953 0.48943 Eigenvalues --- 0.49383 0.50754 0.51586 0.52103 0.52158 Eigenvalues --- 0.53231 0.54022 0.54641 0.55887 0.56674 Eigenvalues --- 0.59882 0.65770 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.60992417D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.40921946D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13072 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89545 -0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 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0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06462 0.00000 0.00000 0.00002 0.00002 -3.06460 D80 0.07642 0.00000 0.00000 0.00002 0.00002 0.07644 D81 0.08933 0.00000 0.00000 0.00002 0.00002 0.08935 D82 -3.05282 0.00000 0.00000 0.00002 0.00002 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.458537D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185008 5.343645 7.723416 2 9 0 -0.334113 7.422727 1.451694 3 9 0 2.955971 10.171521 4.811727 4 8 0 2.720111 5.928160 5.038281 5 1 0 1.770428 5.750533 5.006992 6 7 0 5.167098 6.083868 1.617368 7 7 0 4.921049 8.146124 2.518989 8 7 0 4.750316 7.190786 3.460537 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100247 9.168817 15.948857 11 6 0 5.168077 7.431316 1.436422 12 6 0 4.896390 5.971327 2.903403 13 6 0 4.418107 7.541562 4.817751 14 6 0 2.919270 7.320713 5.137349 15 6 0 2.016693 8.106833 4.121852 16 6 0 1.203528 7.406202 3.225188 17 6 0 0.442697 8.112294 2.303926 18 6 0 0.410105 9.510532 2.297115 19 6 0 1.250255 10.170826 3.163114 20 6 0 2.055336 9.499673 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204845 7.114839 7.599078 23 6 0 1.744929 5.491776 9.352805 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085484 6.428455 12.149899 27 6 0 0.734310 6.901978 13.404193 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736386 9.169568 12.537549 30 6 0 1.087086 8.685718 11.287541 31 6 0 0.194525 8.770002 14.897422 32 1 0 5.362271 7.900677 0.481603 33 1 0 4.796883 5.055706 3.467992 34 1 0 1.194178 6.323795 3.179580 35 1 0 -0.316560 10.017972 1.664573 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578733 4.609837 9.955988 38 1 0 1.225387 5.360699 12.018152 39 1 0 0.598365 6.214085 14.231582 40 1 0 0.599298 10.233982 12.694942 41 1 0 1.227861 9.367151 10.456065 42 1 0 4.677161 8.589124 4.958068 43 1 0 5.001277 6.923777 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071284 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835541 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411021 3.635988 4.013767 4.674979 8 N 5.307058 5.471806 3.732314 2.864478 3.653161 9 N 2.602385 7.635495 4.766103 4.205658 4.230723 10 N 9.354796 14.603810 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207496 12 C 5.565797 5.618913 5.004853 3.048895 3.774318 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044948 2.347316 3.638015 2.787820 2.497487 17 C 6.330240 1.343591 4.104391 4.175375 3.827186 18 C 7.068095 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658186 4.204382 2.869040 2.961243 23 C 1.694261 8.395150 6.632346 4.444831 4.353584 24 C 2.561577 8.533306 6.093214 4.903706 4.851044 25 C 3.994579 9.756610 7.090989 6.362629 6.286634 26 C 4.688232 10.837686 8.447369 7.314193 7.207625 27 C 6.066643 12.011451 9.458127 8.653335 8.538874 28 C 6.771052 12.215354 9.308771 9.142209 9.043040 29 C 6.317600 11.273580 8.100543 8.407194 8.334767 30 C 5.007781 10.017926 6.901921 7.023115 6.966173 31 C 8.195627 13.523395 10.550407 10.566802 10.460463 32 H 8.311274 5.798129 5.449493 5.624513 6.164706 33 H 5.001343 5.999614 5.600548 2.745900 3.465650 34 H 4.752777 2.555174 4.535727 2.437164 2.000032 35 H 8.050885 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159386 7.700164 5.217716 5.082371 38 H 4.400673 10.878146 8.835808 7.160643 7.043111 39 H 6.755096 12.870737 10.485861 9.439298 9.310300 40 H 7.151639 11.626911 8.228177 9.036726 8.976494 41 H 4.957026 9.343407 5.957511 6.588312 6.562523 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917384 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041538 0.000000 10 N 15.577337 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061811 16 C 4.477001 3.855666 3.561109 5.577347 12.911173 17 C 5.187083 4.483640 4.554394 6.619289 13.696538 18 C 5.901954 4.717993 5.056897 6.860356 13.665551 19 C 5.868067 4.241349 4.606466 6.137783 12.895856 20 C 5.216100 3.514285 3.595376 5.044399 12.109379 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479316 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300997 10.507920 9.461350 3.719364 4.831937 27 C 12.619357 11.728783 10.727908 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182082 10.905521 10.120244 4.214065 3.512403 30 C 10.813342 9.585298 8.770180 2.828965 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023964 34 H 4.275765 4.200813 3.671067 5.784938 13.146259 35 H 6.749067 5.627290 6.073854 7.770428 14.311136 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675358 3.343944 7.714774 38 H 11.146137 10.566485 9.434358 4.079135 5.631120 39 H 13.416731 12.633416 11.584819 5.824413 3.488199 40 H 12.680729 11.251076 10.571955 4.851568 3.494553 41 H 10.218616 8.838989 8.129063 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570555 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194196 5.649267 4.742800 5.854507 24 C 9.038708 7.618479 5.694209 4.797864 5.767736 25 C 10.400501 9.042897 7.011554 6.164719 7.039644 26 C 11.508774 10.011476 8.130547 7.303065 8.254311 27 C 12.773646 11.333826 9.365171 8.560964 9.447648 28 C 13.039953 11.775556 9.625853 8.842440 9.595828 29 C 12.078759 10.970467 8.706363 7.933865 8.578610 30 C 10.736506 9.600650 7.366341 6.560869 7.248888 31 C 14.412731 13.183194 10.997613 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689039 6.816006 38 H 11.480647 9.845191 8.172846 7.352302 8.397558 39 H 13.641115 12.118564 10.245626 9.450730 10.382716 40 H 12.469280 11.511275 9.158743 8.425356 8.946041 41 H 10.031287 9.057176 6.730605 5.944537 6.506375 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669102 6.088617 5.470656 4.288918 23 C 6.442502 7.632143 8.228907 7.774991 6.664259 24 C 6.548169 7.632999 7.998594 7.380341 6.304192 25 C 7.851431 8.846646 9.090269 8.413628 7.413072 26 C 8.978886 10.009579 10.345661 9.736262 8.728371 27 C 10.202282 11.169863 11.413888 10.762494 9.809616 28 C 10.435858 11.302319 11.375273 10.634163 9.760382 29 C 9.489349 10.292284 10.251302 9.441749 8.608129 30 C 8.164083 9.024931 9.053529 8.260659 7.359587 31 C 11.794875 12.613101 12.623890 11.864690 11.042352 32 H 5.006686 5.250509 5.514678 5.408581 5.112418 33 H 4.300696 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298226 8.491869 9.167379 8.784966 7.691974 38 H 9.027779 10.126701 10.601149 10.077185 9.028354 39 H 11.087294 12.078759 12.382791 11.772500 10.809149 40 H 9.901398 10.606569 10.424682 9.554240 8.809712 41 H 7.492096 8.285440 8.201082 7.337134 6.473067 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878572 10.032360 11.374394 33 H 4.663704 5.293823 6.643463 7.240339 8.685821 34 H 3.877742 4.602083 6.253342 6.588733 7.958016 35 H 6.017130 7.071352 9.156696 8.892025 9.919590 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470596 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929360 7.120864 43 H 2.774187 3.498321 5.239626 5.405984 6.718519 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514291 13.762585 13.980086 12.975158 11.647394 33 H 9.541197 10.892259 11.450225 10.754923 9.385357 34 H 8.971589 10.251268 10.625566 9.791812 8.445661 35 H 11.171053 12.191490 12.097585 10.956737 9.815632 36 H 6.257586 7.326759 7.313278 6.217135 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324126 9.472569 9.582961 8.562427 7.277376 43 H 7.728034 8.977288 9.336685 8.525140 7.200942 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012121 5.209476 3.830237 0.000000 35 H 13.301388 6.175070 7.350082 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000374 10.079068 38 H 4.579980 12.516280 9.271130 8.890944 11.457068 39 H 2.671917 14.649277 11.611385 11.068594 13.161928 40 H 2.675443 13.315250 11.382920 10.304638 11.070434 41 H 4.598915 10.896503 8.953192 7.887356 8.949812 42 H 10.904930 4.580619 3.836627 4.519504 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222874 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537873 6.331837 4.959730 4.303583 0.000000 41 H 4.106034 4.796376 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496015 10.405549 8.899087 43 H 3.321997 6.072238 7.688365 9.799394 9.056395 41 42 43 41 H 0.000000 42 H 6.536893 0.000000 43 H 6.686825 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436096491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000018 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2305. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1241 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000000007 -0.000000036 2 9 -0.000000811 -0.000000221 0.000000373 3 9 -0.000000625 0.000000125 -0.000000079 4 8 -0.000000092 0.000000095 -0.000000110 5 1 -0.000000070 -0.000000021 0.000000034 6 7 -0.000000625 0.000000433 -0.000000479 7 7 -0.000000737 0.000000396 -0.000000400 8 7 -0.000000473 0.000000364 -0.000000413 9 7 0.000000262 -0.000000058 0.000000041 10 7 0.000001184 -0.000000397 0.000000368 11 6 -0.000000811 0.000000423 -0.000000454 12 6 -0.000000419 0.000000376 -0.000000433 13 6 -0.000000315 0.000000299 -0.000000348 14 6 -0.000000222 0.000000105 -0.000000121 15 6 -0.000000476 0.000000021 0.000000043 16 6 -0.000000538 -0.000000076 0.000000144 17 6 -0.000000768 -0.000000149 0.000000260 18 6 -0.000000932 -0.000000128 0.000000290 19 6 -0.000000868 -0.000000043 0.000000185 20 6 -0.000000652 0.000000038 0.000000038 21 6 -0.000000101 0.000000072 -0.000000059 22 6 0.000000153 -0.000000022 0.000000004 23 6 0.000000621 -0.000000077 0.000000033 24 6 0.000000523 -0.000000111 0.000000068 25 6 0.000000662 -0.000000166 0.000000128 26 6 0.000000930 -0.000000207 0.000000140 27 6 0.000001059 -0.000000280 0.000000199 28 6 0.000000932 -0.000000282 0.000000257 29 6 0.000000680 -0.000000243 0.000000230 30 6 0.000000543 -0.000000190 0.000000175 31 6 0.000001069 -0.000000342 0.000000330 32 1 -0.000001013 0.000000472 -0.000000479 33 1 -0.000000221 0.000000361 -0.000000438 34 1 -0.000000417 -0.000000063 0.000000128 35 1 -0.000001086 -0.000000217 0.000000410 36 1 -0.000000204 0.000000053 -0.000000042 37 1 0.000000815 -0.000000106 0.000000041 38 1 0.000001031 -0.000000181 0.000000109 39 1 0.000001268 -0.000000293 0.000000218 40 1 0.000000569 -0.000000264 0.000000277 41 1 0.000000333 -0.000000163 0.000000172 42 1 -0.000000416 0.000000322 -0.000000367 43 1 -0.000000134 0.000000356 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 Trust test= 0.00D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00343 0.00416 0.00485 0.00882 Eigenvalues --- 0.01243 0.01506 0.01532 0.01709 0.01787 Eigenvalues --- 0.01818 0.01869 0.01960 0.02021 0.02061 Eigenvalues --- 0.02064 0.02077 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02254 Eigenvalues --- 0.02289 0.02319 0.02397 0.02482 0.02506 Eigenvalues --- 0.02560 0.03454 0.04603 0.04721 0.04958 Eigenvalues --- 0.05514 0.06186 0.06415 0.07255 0.07410 Eigenvalues --- 0.07857 0.08224 0.09471 0.12577 0.12862 Eigenvalues --- 0.15497 0.15568 0.15812 0.15917 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16029 0.16115 Eigenvalues --- 0.16215 0.16598 0.19067 0.20589 0.22043 Eigenvalues --- 0.22563 0.22923 0.23219 0.23324 0.23684 Eigenvalues --- 0.23886 0.24345 0.24507 0.24757 0.24906 Eigenvalues --- 0.25077 0.25143 0.25520 0.25829 0.26051 Eigenvalues --- 0.27140 0.28410 0.31878 0.33387 0.34091 Eigenvalues --- 0.34447 0.34619 0.34957 0.35211 0.35319 Eigenvalues --- 0.35359 0.35386 0.35455 0.35558 0.35694 Eigenvalues --- 0.35854 0.35918 0.36431 0.36586 0.39643 Eigenvalues --- 0.40282 0.40691 0.41053 0.41743 0.42394 Eigenvalues --- 0.43224 0.43714 0.44560 0.45347 0.45585 Eigenvalues --- 0.46171 0.46477 0.46672 0.46946 0.48941 Eigenvalues --- 0.49411 0.50739 0.51584 0.52101 0.52157 Eigenvalues --- 0.53223 0.54028 0.54636 0.55901 0.56681 Eigenvalues --- 0.59889 0.65806 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.70974284D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.33086273D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06460 -0.00000 0.00000 -0.00005 -0.00005 -3.06465 D80 0.07644 -0.00000 0.00000 -0.00005 -0.00005 0.07638 D81 0.08935 -0.00000 0.00000 -0.00005 -0.00005 0.08930 D82 -3.05280 -0.00000 0.00000 -0.00005 -0.00005 -3.05286 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.545799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185023 5.343645 7.723419 2 9 0 -0.334116 7.422699 1.451701 3 9 0 2.955955 10.171522 4.811724 4 8 0 2.720126 5.928159 5.038284 5 1 0 1.770444 5.750525 5.006995 6 7 0 5.167103 6.083883 1.617364 7 7 0 4.921043 8.146138 2.518986 8 7 0 4.750318 7.190799 3.460535 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100249 9.168822 15.948854 11 6 0 5.168073 7.431331 1.436419 12 6 0 4.896399 5.971341 2.903401 13 6 0 4.418110 7.541574 4.817748 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016690 8.106826 4.121853 16 6 0 1.203528 7.406188 3.225192 17 6 0 0.442691 8.112273 2.303931 18 6 0 0.410087 9.510511 2.297118 19 6 0 1.250235 10.170812 3.163114 20 6 0 2.055323 9.499667 4.037473 21 6 0 2.567858 7.838285 6.474457 22 6 0 2.204851 7.114838 7.599080 23 6 0 1.744940 5.491775 9.352807 24 6 0 1.633886 6.832181 9.733938 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085426 6.428451 12.149886 27 6 0 0.734251 6.901975 13.404179 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736444 9.169575 12.537561 30 6 0 1.087143 8.685723 11.287553 31 6 0 0.194524 8.770006 14.897420 32 1 0 5.362263 7.900694 0.481599 33 1 0 4.796899 5.055720 3.467990 34 1 0 1.194186 6.323780 3.179585 35 1 0 -0.316583 10.017945 1.664578 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578751 4.609836 9.955991 38 1 0 1.225279 5.360689 12.018129 39 1 0 0.598260 6.214078 14.231557 40 1 0 0.599401 10.233993 12.694964 41 1 0 1.227962 9.367159 10.456088 42 1 0 4.677156 8.589138 4.958064 43 1 0 5.001285 6.923793 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664210 5.639317 4.208876 4.810199 7 N 6.513517 5.411022 3.635986 4.013768 4.674979 8 N 5.307062 5.471806 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592302 11.725909 11.615013 11 C 7.265218 5.502217 4.877991 4.607104 5.207495 12 C 5.565801 5.618911 5.004851 3.048895 3.774316 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175374 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830268 19 C 6.706098 3.604334 2.372213 4.865896 4.817618 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204381 2.869040 2.961244 23 C 1.694261 8.395142 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286634 26 C 4.688233 10.837656 8.447372 7.314193 7.207616 27 C 6.066644 12.011423 9.458128 8.653335 8.538866 28 C 6.771053 12.215348 9.308768 9.142209 9.043040 29 C 6.317601 11.273596 8.100536 8.407194 8.334775 30 C 5.007782 10.017944 6.901915 7.023116 6.966183 31 C 8.195628 13.523389 10.550404 10.566802 10.460464 32 H 8.311276 5.798130 5.449491 5.624514 6.164705 33 H 5.001348 5.999610 5.600547 2.745899 3.465649 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217715 5.082370 38 H 4.400674 10.878097 8.835815 7.160644 7.043094 39 H 6.755097 12.870696 10.485864 9.439297 9.310287 40 H 7.151640 11.626942 8.228167 9.036726 8.976508 41 H 4.957027 9.343446 5.957500 6.588313 6.562541 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917390 6.719472 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317528 2.957900 4.649028 12.061809 16 C 4.476999 3.855667 3.561109 5.577345 12.911170 17 C 5.187081 4.483641 4.554394 6.619285 13.696533 18 C 5.901952 4.717993 5.056897 6.860352 13.665544 19 C 5.868065 4.241349 4.606465 6.137780 12.895850 20 C 5.216097 3.514284 3.595375 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989642 6.829191 2.306809 7.773882 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437984 5.390761 26 C 11.301010 10.507933 9.461366 3.719365 4.831937 27 C 12.619368 11.728794 10.727920 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061411 2.592648 29 C 12.182074 10.905510 10.120235 4.214063 3.512404 30 C 10.813334 9.585287 8.770170 2.828962 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275763 4.200814 3.671067 5.784935 13.146256 35 H 6.749065 5.627290 6.073854 7.770423 14.311128 36 H 6.292050 4.771855 4.192077 2.556544 9.723479 37 H 9.196835 8.887373 7.675361 3.343945 7.714778 38 H 11.146160 10.566509 9.434385 4.079139 5.631119 39 H 13.416749 12.633433 11.584839 5.824415 3.488199 40 H 12.680715 11.251056 10.571936 4.851565 3.494553 41 H 10.218599 8.838967 8.129041 2.462087 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998212 43 H 3.981588 3.228274 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349477 3.974875 3.590000 2.570494 1.398616 17 C 4.852370 4.977798 4.738031 3.845556 2.404651 18 C 5.263290 5.746329 5.127820 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847903 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649271 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164719 7.039641 26 C 11.508786 10.011491 8.130564 7.303068 8.254302 27 C 12.773656 11.333839 9.365185 8.560966 9.447639 28 C 13.039954 11.775558 9.625854 8.842439 9.595825 29 C 12.078749 10.970459 8.706352 7.933862 8.578613 30 C 10.736496 9.600642 7.366329 6.560866 7.248892 31 C 14.412730 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853910 3.382667 4.179276 34 H 4.478513 3.729192 3.815794 2.793323 2.177989 35 H 6.068284 6.714526 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480669 9.845216 8.172876 7.352308 8.397545 39 H 13.641131 12.118583 10.245648 9.450733 10.382705 40 H 12.469263 11.511260 9.158722 8.425351 8.946048 41 H 10.031268 9.057157 6.730578 5.944531 6.506386 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442497 7.632137 8.228900 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978869 10.009555 10.345637 9.736246 8.728363 27 C 10.202266 11.169840 11.413866 10.762478 9.809609 28 C 10.435854 11.302313 11.375266 10.634157 9.760378 29 C 9.489358 10.292296 10.251312 9.441753 8.608130 30 C 8.164094 9.024945 9.053541 8.260666 7.359589 31 C 11.794872 12.613095 12.623883 11.864684 11.042347 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300693 5.445795 6.360835 6.231849 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298221 8.491862 9.167373 8.784962 7.691972 38 H 9.027750 10.126663 10.601113 10.077162 9.028343 39 H 11.087270 12.078726 12.382758 11.772478 10.809139 40 H 9.901416 10.606593 10.424704 9.554253 8.809717 41 H 7.492120 8.285472 8.201113 7.337153 6.473075 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878574 10.032362 11.374396 33 H 4.663704 5.293825 6.643468 7.240343 8.685826 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017130 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218786 4.854338 2.718671 2.747686 2.166441 39 H 8.166393 6.883478 5.063477 4.656518 3.406753 40 H 6.950464 6.186650 5.913620 4.627111 3.406978 41 H 4.470589 3.766929 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929364 7.120867 43 H 2.774187 3.498324 5.239633 5.405990 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514302 13.762594 13.980086 12.975148 11.647385 33 H 9.541213 10.892274 11.450229 10.754916 9.385350 34 H 8.971571 10.251252 10.625563 9.791822 8.445672 35 H 11.171024 12.191462 12.097577 10.956750 9.815647 36 H 6.257590 7.326761 7.313277 6.217129 4.919641 37 H 2.892042 4.225764 5.273535 5.307090 4.315969 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324145 9.472585 9.582962 8.562412 7.277359 43 H 7.728060 8.977311 9.336689 8.525126 7.200926 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012119 5.209477 3.830234 0.000000 35 H 13.301380 6.175069 7.350079 4.269019 0.000000 36 H 8.629440 6.802324 5.445444 4.513847 5.832921 37 H 6.606120 10.719553 7.255994 7.000369 10.079061 38 H 4.579980 12.516300 9.271157 8.890915 11.457023 39 H 2.671917 14.649292 11.611406 11.068570 13.161888 40 H 2.675443 13.315233 11.382907 10.304657 11.070462 41 H 4.598915 10.896485 8.953175 7.887381 8.949848 42 H 10.904930 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615568 2.222866 0.000000 39 H 8.329433 4.670698 2.453710 0.000000 40 H 6.537864 6.331843 4.959730 4.303583 0.000000 41 H 4.106023 4.796382 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496049 10.405574 8.899059 43 H 3.321997 6.072244 7.688411 9.799428 9.056367 41 42 43 41 H 0.000000 42 H 6.536859 0.000000 43 H 6.686789 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437319543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2511 1715. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000399 -0.000000031 -0.000000062 2 9 -0.000000789 -0.000000198 0.000000398 3 9 -0.000000573 0.000000149 -0.000000060 4 8 -0.000000121 0.000000059 -0.000000104 5 1 -0.000000034 -0.000000014 0.000000039 6 7 -0.000000622 0.000000408 -0.000000479 7 7 -0.000000745 0.000000350 -0.000000422 8 7 -0.000000480 0.000000360 -0.000000371 9 7 0.000000281 -0.000000076 -0.000000000 10 7 0.000001181 -0.000000397 0.000000372 11 6 -0.000000800 0.000000484 -0.000000466 12 6 -0.000000418 0.000000388 -0.000000444 13 6 -0.000000305 0.000000280 -0.000000342 14 6 -0.000000210 0.000000171 -0.000000112 15 6 -0.000000490 0.000000009 0.000000040 16 6 -0.000000562 -0.000000035 0.000000112 17 6 -0.000000762 -0.000000134 0.000000260 18 6 -0.000000908 -0.000000148 0.000000306 19 6 -0.000000871 -0.000000079 0.000000158 20 6 -0.000000753 0.000000010 0.000000011 21 6 -0.000000101 0.000000007 -0.000000068 22 6 0.000000156 0.000000065 0.000000000 23 6 0.000000614 -0.000000102 0.000000053 24 6 0.000000501 -0.000000076 0.000000060 25 6 0.000000670 -0.000000165 0.000000153 26 6 0.000000930 -0.000000215 0.000000160 27 6 0.000001074 -0.000000233 0.000000233 28 6 0.000000932 -0.000000288 0.000000262 29 6 0.000000648 -0.000000256 0.000000248 30 6 0.000000530 -0.000000173 0.000000183 31 6 0.000001083 -0.000000361 0.000000279 32 1 -0.000001011 0.000000467 -0.000000483 33 1 -0.000000225 0.000000365 -0.000000431 34 1 -0.000000414 -0.000000047 0.000000135 35 1 -0.000001077 -0.000000228 0.000000423 36 1 -0.000000195 0.000000053 -0.000000054 37 1 0.000000811 -0.000000134 0.000000060 38 1 0.000001047 -0.000000188 0.000000110 39 1 0.000001279 -0.000000288 0.000000211 40 1 0.000000562 -0.000000278 0.000000271 41 1 0.000000320 -0.000000166 0.000000163 42 1 -0.000000407 0.000000320 -0.000000365 43 1 -0.000000143 0.000000362 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000448 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 0.000000016 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= -1.86D-11 DEPred=-4.55D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00346 0.00416 0.00487 0.00876 Eigenvalues --- 0.01240 0.01506 0.01532 0.01709 0.01787 Eigenvalues --- 0.01817 0.01873 0.01952 0.02020 0.02060 Eigenvalues --- 0.02064 0.02081 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02269 Eigenvalues --- 0.02289 0.02319 0.02397 0.02482 0.02506 Eigenvalues --- 0.02558 0.03459 0.04603 0.04724 0.04958 Eigenvalues --- 0.05514 0.06183 0.06410 0.07253 0.07406 Eigenvalues --- 0.07856 0.08222 0.09466 0.12567 0.12866 Eigenvalues --- 0.15504 0.15565 0.15805 0.15913 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16027 0.16114 Eigenvalues --- 0.16217 0.16619 0.19068 0.20560 0.22042 Eigenvalues --- 0.22566 0.22918 0.23213 0.23320 0.23682 Eigenvalues --- 0.23887 0.24345 0.24511 0.24756 0.24905 Eigenvalues --- 0.25076 0.25144 0.25523 0.25830 0.26064 Eigenvalues --- 0.27126 0.28405 0.31875 0.33388 0.34080 Eigenvalues --- 0.34444 0.34620 0.34958 0.35211 0.35318 Eigenvalues --- 0.35358 0.35387 0.35455 0.35558 0.35698 Eigenvalues --- 0.35852 0.35919 0.36411 0.36593 0.39626 Eigenvalues --- 0.40280 0.40696 0.41053 0.41744 0.42394 Eigenvalues --- 0.43233 0.43703 0.44547 0.45345 0.45590 Eigenvalues --- 0.46173 0.46475 0.46667 0.46952 0.48949 Eigenvalues --- 0.49391 0.50746 0.51577 0.52110 0.52170 Eigenvalues --- 0.53214 0.54027 0.54632 0.55900 0.56677 Eigenvalues --- 0.59880 0.65770 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.10556667D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35753158D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 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2.04291 A45 2.00771 -0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 -0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06465 0.00000 0.00000 0.00005 0.00005 -3.06459 D80 0.07638 0.00000 0.00000 0.00005 0.00005 0.07644 D81 0.08930 0.00000 0.00000 0.00006 0.00006 0.08935 D82 -3.05286 0.00000 0.00000 0.00006 0.00006 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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 0.000034 0.000004 NO Predicted change in Energy=-5.040021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185008 5.343645 7.723416 2 9 0 -0.334113 7.422728 1.451694 3 9 0 2.955973 10.171521 4.811727 4 8 0 2.720111 5.928160 5.038281 5 1 0 1.770428 5.750533 5.006991 6 7 0 5.167097 6.083868 1.617367 7 7 0 4.921049 8.146124 2.518989 8 7 0 4.750316 7.190786 3.460537 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100248 9.168817 15.948856 11 6 0 5.168076 7.431315 1.436422 12 6 0 4.896390 5.971327 2.903403 13 6 0 4.418108 7.541561 4.817751 14 6 0 2.919271 7.320713 5.137349 15 6 0 2.016693 8.106833 4.121852 16 6 0 1.203528 7.406203 3.225188 17 6 0 0.442697 8.112295 2.303927 18 6 0 0.410105 9.510533 2.297116 19 6 0 1.250255 10.170826 3.163114 20 6 0 2.055337 9.499674 4.037474 21 6 0 2.567856 7.838285 6.474456 22 6 0 2.204845 7.114839 7.599078 23 6 0 1.744929 5.491776 9.352805 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085486 6.428455 12.149900 27 6 0 0.734312 6.901979 13.404194 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736384 9.169568 12.537548 30 6 0 1.087083 8.685717 11.287540 31 6 0 0.194525 8.770002 14.897422 32 1 0 5.362271 7.900677 0.481603 33 1 0 4.796883 5.055706 3.467991 34 1 0 1.194177 6.323795 3.179580 35 1 0 -0.316560 10.017973 1.664574 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578732 4.609837 9.955988 38 1 0 1.225392 5.360699 12.018153 39 1 0 0.598369 6.214086 14.231583 40 1 0 0.599294 10.233981 12.694941 41 1 0 1.227856 9.367151 10.456064 42 1 0 4.677162 8.589123 4.958068 43 1 0 5.001277 6.923776 5.505824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071283 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835541 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411021 3.635987 4.013767 4.674978 8 N 5.307059 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635495 4.766102 4.205658 4.230723 10 N 9.354796 14.603809 11.592306 11.725909 11.615012 11 C 7.265216 5.502217 4.877993 4.607103 5.207495 12 C 5.565798 5.618914 5.004853 3.048895 3.774318 13 C 4.273227 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044948 2.347316 3.638015 2.787820 2.497487 17 C 6.330240 1.343591 4.104391 4.175375 3.827186 18 C 7.068095 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658186 4.204382 2.869040 2.961244 23 C 1.694261 8.395149 6.632347 4.444831 4.353584 24 C 2.561577 8.533305 6.093214 4.903706 4.851044 25 C 3.994579 9.756609 7.090989 6.362629 6.286634 26 C 4.688232 10.837687 8.447369 7.314193 7.207626 27 C 6.066643 12.011451 9.458127 8.653335 8.538874 28 C 6.771052 12.215354 9.308771 9.142209 9.043040 29 C 6.317600 11.273579 8.100543 8.407194 8.334767 30 C 5.007781 10.017925 6.901921 7.023115 6.966173 31 C 8.195627 13.523394 10.550407 10.566802 10.460463 32 H 8.311274 5.798129 5.449493 5.624513 6.164706 33 H 5.001344 5.999614 5.600548 2.745900 3.465651 34 H 4.752777 2.555174 4.535727 2.437165 2.000032 35 H 8.050885 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159385 7.700165 5.217716 5.082372 38 H 4.400673 10.878147 8.835807 7.160643 7.043112 39 H 6.755096 12.870738 10.485861 9.439298 9.310300 40 H 7.151639 11.626908 8.228177 9.036726 8.976494 41 H 4.957026 9.343404 5.957511 6.588312 6.562522 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917384 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374306 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061811 16 C 4.477001 3.855666 3.561109 5.577347 12.911173 17 C 5.187084 4.483640 4.554394 6.619289 13.696538 18 C 5.901955 4.717993 5.056897 6.860355 13.665550 19 C 5.868067 4.241349 4.606466 6.137783 12.895855 20 C 5.216100 3.514284 3.595376 5.044398 12.109379 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859292 1.339294 8.902307 23 C 8.479316 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305274 9.342756 8.376037 2.437985 5.390760 26 C 11.300997 10.507919 9.461350 3.719364 4.831937 27 C 12.619357 11.728783 10.727907 4.859966 3.508612 28 C 13.029110 11.914295 11.030202 5.061412 2.592648 29 C 12.182082 10.905521 10.120245 4.214065 3.512403 30 C 10.813343 9.585298 8.770181 2.828965 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023964 34 H 4.275765 4.200813 3.671067 5.784938 13.146258 35 H 6.749067 5.627290 6.073854 7.770427 14.311135 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196833 8.887371 7.675358 3.343945 7.714774 38 H 11.146137 10.566485 9.434358 4.079135 5.631120 39 H 13.416731 12.633416 11.584819 5.824413 3.488199 40 H 12.680730 11.251076 10.571955 4.851568 3.494553 41 H 10.218617 8.838989 8.129064 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570555 11.837343 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620850 23 C 8.840185 7.194196 5.649267 4.742800 5.854506 24 C 9.038708 7.618479 5.694209 4.797865 5.767736 25 C 10.400501 9.042897 7.011554 6.164719 7.039644 26 C 11.508774 10.011476 8.130546 7.303065 8.254311 27 C 12.773645 11.333826 9.365171 8.560964 9.447648 28 C 13.039953 11.775556 9.625853 8.842440 9.595828 29 C 12.078759 10.970467 8.706364 7.933865 8.578610 30 C 10.736506 9.600651 7.366342 6.560869 7.248888 31 C 14.412731 13.183194 10.997613 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714529 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689040 6.816006 38 H 11.480647 9.845190 8.172845 7.352302 8.397558 39 H 13.641115 12.118563 10.245625 9.450730 10.382716 40 H 12.469281 11.511276 9.158744 8.425356 8.946040 41 H 10.031288 9.057176 6.730606 5.944537 6.506374 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669102 6.088616 5.470656 4.288918 23 C 6.442502 7.632143 8.228907 7.774990 6.664258 24 C 6.548169 7.632998 7.998594 7.380340 6.304191 25 C 7.851431 8.846645 9.090269 8.413628 7.413071 26 C 8.978887 10.009580 10.345661 9.736262 8.728371 27 C 10.202282 11.169863 11.413888 10.762494 9.809616 28 C 10.435857 11.302318 11.375272 10.634162 9.760381 29 C 9.489348 10.292283 10.251301 9.441747 8.608129 30 C 8.164082 9.024930 9.053527 8.260658 7.359586 31 C 11.794875 12.613100 12.623889 11.864689 11.042351 32 H 5.006686 5.250510 5.514678 5.408581 5.112418 33 H 4.300697 5.445798 6.360838 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298226 8.491868 9.167379 8.784966 7.691974 38 H 9.027780 10.126702 10.601150 10.077185 9.028354 39 H 11.087294 12.078759 12.382791 11.772500 10.809149 40 H 9.901397 10.606567 10.424679 9.554238 8.809711 41 H 7.492094 8.285438 8.201080 7.337132 6.473066 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878572 10.032360 11.374394 33 H 4.663704 5.293824 6.643463 7.240339 8.685822 34 H 3.877742 4.602083 6.253342 6.588732 7.958016 35 H 6.017130 7.071351 9.156696 8.892025 9.919590 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470596 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929361 7.120864 43 H 2.774187 3.498321 5.239626 5.405984 6.718519 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514291 13.762585 13.980086 12.975158 11.647395 33 H 9.541197 10.892259 11.450225 10.754923 9.385358 34 H 8.971589 10.251268 10.625566 9.791811 8.445660 35 H 11.171053 12.191489 12.097584 10.956735 9.815630 36 H 6.257586 7.326758 7.313278 6.217135 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324126 9.472569 9.582961 8.562428 7.277377 43 H 7.728033 8.977288 9.336685 8.525141 7.200944 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012121 5.209476 3.830238 0.000000 35 H 13.301387 6.175070 7.350082 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719551 7.255990 7.000374 10.079068 38 H 4.579980 12.516280 9.271129 8.890945 11.457068 39 H 2.671917 14.649276 11.611385 11.068595 13.161928 40 H 2.675443 13.315250 11.382921 10.304637 11.070431 41 H 4.598915 10.896504 8.953193 7.887355 8.949809 42 H 10.904930 4.580619 3.836626 4.519504 6.150282 43 H 10.710533 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222874 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537873 6.331837 4.959730 4.303583 0.000000 41 H 4.106035 4.796376 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496014 10.405548 8.899088 43 H 3.321997 6.072239 7.688364 9.799394 9.056396 41 42 43 41 H 0.000000 42 H 6.536895 0.000000 43 H 6.686827 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436068828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000047 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000388 -0.000000003 -0.000000032 2 9 -0.000000827 -0.000000236 0.000000356 3 9 -0.000000638 0.000000117 -0.000000081 4 8 -0.000000108 0.000000096 -0.000000110 5 1 -0.000000056 -0.000000022 0.000000036 6 7 -0.000000633 0.000000441 -0.000000471 7 7 -0.000000735 0.000000414 -0.000000405 8 7 -0.000000475 0.000000365 -0.000000417 9 7 0.000000253 -0.000000048 0.000000047 10 7 0.000001183 -0.000000394 0.000000375 11 6 -0.000000808 0.000000402 -0.000000446 12 6 -0.000000409 0.000000365 -0.000000451 13 6 -0.000000324 0.000000308 -0.000000342 14 6 -0.000000228 0.000000109 -0.000000128 15 6 -0.000000489 0.000000041 0.000000029 16 6 -0.000000503 -0.000000074 0.000000184 17 6 -0.000000760 -0.000000151 0.000000265 18 6 -0.000000943 -0.000000108 0.000000288 19 6 -0.000000857 -0.000000039 0.000000197 20 6 -0.000000638 0.000000010 0.000000036 21 6 -0.000000099 0.000000087 -0.000000068 22 6 0.000000152 -0.000000034 -0.000000013 23 6 0.000000620 -0.000000075 0.000000034 24 6 0.000000536 -0.000000132 0.000000087 25 6 0.000000654 -0.000000171 0.000000125 26 6 0.000000929 -0.000000208 0.000000138 27 6 0.000001049 -0.000000281 0.000000197 28 6 0.000000928 -0.000000276 0.000000270 29 6 0.000000687 -0.000000242 0.000000240 30 6 0.000000544 -0.000000189 0.000000179 31 6 0.000001078 -0.000000352 0.000000301 32 1 -0.000001015 0.000000471 -0.000000471 33 1 -0.000000220 0.000000364 -0.000000440 34 1 -0.000000419 -0.000000064 0.000000127 35 1 -0.000001087 -0.000000217 0.000000407 36 1 -0.000000202 0.000000048 -0.000000039 37 1 0.000000817 -0.000000096 0.000000034 38 1 0.000001025 -0.000000177 0.000000110 39 1 0.000001266 -0.000000292 0.000000214 40 1 0.000000573 -0.000000265 0.000000276 41 1 0.000000339 -0.000000160 0.000000173 42 1 -0.000000416 0.000000316 -0.000000368 43 1 -0.000000132 0.000000355 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000016 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= 2.23D-11 DEPred=-5.04D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00347 0.00416 0.00483 0.00882 Eigenvalues --- 0.01242 0.01505 0.01532 0.01709 0.01787 Eigenvalues --- 0.01818 0.01869 0.01960 0.02021 0.02061 Eigenvalues --- 0.02064 0.02076 0.02127 0.02133 0.02159 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02250 Eigenvalues --- 0.02290 0.02320 0.02398 0.02482 0.02507 Eigenvalues --- 0.02559 0.03455 0.04606 0.04724 0.04958 Eigenvalues --- 0.05514 0.06186 0.06415 0.07255 0.07410 Eigenvalues --- 0.07856 0.08224 0.09471 0.12577 0.12852 Eigenvalues --- 0.15484 0.15569 0.15813 0.15914 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16029 0.16115 Eigenvalues --- 0.16216 0.16586 0.19070 0.20591 0.22043 Eigenvalues --- 0.22564 0.22923 0.23214 0.23319 0.23683 Eigenvalues --- 0.23885 0.24346 0.24511 0.24757 0.24906 Eigenvalues --- 0.25077 0.25143 0.25526 0.25829 0.26056 Eigenvalues --- 0.27138 0.28414 0.31872 0.33389 0.34093 Eigenvalues --- 0.34449 0.34625 0.34957 0.35212 0.35319 Eigenvalues --- 0.35359 0.35386 0.35455 0.35558 0.35694 Eigenvalues --- 0.35855 0.35919 0.36447 0.36596 0.39632 Eigenvalues --- 0.40284 0.40686 0.41061 0.41743 0.42394 Eigenvalues --- 0.43228 0.43713 0.44564 0.45347 0.45585 Eigenvalues --- 0.46168 0.46471 0.46672 0.46945 0.48946 Eigenvalues --- 0.49427 0.50728 0.51580 0.52093 0.52153 Eigenvalues --- 0.53207 0.54036 0.54639 0.55910 0.56683 Eigenvalues --- 0.59891 0.65822 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.15681336D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.22363799D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07596 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 0.00000 0.00000 -0.32820 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77765 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02125 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12467 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D79 -3.06459 -0.00000 0.00000 -0.00009 -0.00009 -3.06468 D80 0.07644 -0.00000 0.00000 -0.00008 -0.00008 0.07635 D81 0.08935 -0.00000 0.00000 -0.00009 -0.00009 0.08926 D82 -3.05280 -0.00000 0.00000 -0.00009 -0.00009 -3.05289 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00306 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00001 0.00001 -0.00569 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.209015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185030 5.343645 7.723421 2 9 0 -0.334115 7.422682 1.451701 3 9 0 2.955942 10.171523 4.811722 4 8 0 2.720132 5.928160 5.038286 5 1 0 1.770452 5.750521 5.006996 6 7 0 5.167106 6.083893 1.617363 7 7 0 4.921041 8.146147 2.518985 8 7 0 4.750319 7.190808 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100247 9.168824 15.948854 11 6 0 5.168072 7.431340 1.436418 12 6 0 4.896403 5.971350 2.903400 13 6 0 4.418110 7.541581 4.817748 14 6 0 2.919276 7.320715 5.137350 15 6 0 2.016688 8.106822 4.121853 16 6 0 1.203529 7.406180 3.225192 17 6 0 0.442688 8.112261 2.303931 18 6 0 0.410078 9.510498 2.297117 19 6 0 1.250222 10.170803 3.163113 20 6 0 2.055314 9.499663 4.037471 21 6 0 2.567858 7.838286 6.474457 22 6 0 2.204854 7.114838 7.599081 23 6 0 1.744946 5.491775 9.352808 24 6 0 1.633888 6.832181 9.733938 25 6 0 1.264459 7.311062 11.075806 26 6 0 1.085391 6.428448 12.149878 27 6 0 0.734217 6.901973 13.404171 28 6 0 0.556932 8.277913 13.604453 29 6 0 0.736479 9.169579 12.537569 30 6 0 1.087178 8.685726 11.287562 31 6 0 0.194526 8.770008 14.897420 32 1 0 5.362260 7.900704 0.481598 33 1 0 4.796905 5.055728 3.467989 34 1 0 1.194192 6.323772 3.179586 35 1 0 -0.316594 10.017928 1.664576 36 1 0 2.580432 8.915163 6.605642 37 1 0 1.578762 4.609835 9.955993 38 1 0 1.225214 5.360683 12.018115 39 1 0 0.598198 6.214074 14.231543 40 1 0 0.599463 10.233999 12.694978 41 1 0 1.228023 9.367164 10.456102 42 1 0 4.677152 8.589146 4.958063 43 1 0 5.001288 6.923803 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457066 4.581351 0.966658 0.000000 6 N 6.835545 5.664206 5.639316 4.208877 4.810198 7 N 6.513519 5.411022 3.635987 4.013769 4.674979 8 N 5.307063 5.471805 3.732313 2.864479 3.653160 9 N 2.602384 7.635492 4.766102 4.205657 4.230724 10 N 9.354798 14.603806 11.592300 11.725909 11.615015 11 C 7.265220 5.502215 4.877991 4.607105 5.207495 12 C 5.565802 5.618907 5.004851 3.048894 3.774315 13 C 4.273231 5.824779 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044943 2.347316 3.638015 2.787819 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827183 18 C 7.068090 2.372241 3.638903 5.067890 4.830267 19 C 6.706097 3.604334 2.372213 4.865895 4.817617 20 C 5.556576 4.087717 1.364548 3.768189 3.882935 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775663 6.658183 4.204381 2.869039 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353583 24 C 2.561577 8.533298 6.093213 4.903706 4.851043 25 C 3.994580 9.756602 7.090987 6.362629 6.286634 26 C 4.688233 10.837643 8.447373 7.314193 7.207611 27 C 6.066644 12.011412 9.458129 8.653335 8.538863 28 C 6.771054 12.215349 9.308766 9.142210 9.043042 29 C 6.317602 11.273610 8.100532 8.407195 8.334781 30 C 5.007783 10.017959 6.901911 7.023116 6.966189 31 C 8.195629 13.523391 10.550401 10.566803 10.460465 32 H 8.311278 5.798129 5.449491 5.624515 6.164706 33 H 5.001349 5.999605 5.600546 2.745898 3.465646 34 H 4.752772 2.555174 4.535727 2.437164 2.000029 35 H 8.050879 2.604021 4.542864 6.109815 5.808467 36 H 3.763178 6.106160 2.222070 3.376138 3.636852 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878072 8.835819 7.160644 7.043085 39 H 6.755097 12.870676 10.485866 9.439297 9.310281 40 H 7.151641 11.626967 8.228161 9.036727 8.976517 41 H 4.957027 9.343475 5.957493 6.588314 6.562552 42 H 4.938740 6.226396 2.342625 3.304120 4.063138 43 H 3.917392 6.719471 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376363 15 C 4.504425 3.317529 2.957899 4.649029 12.061808 16 C 4.476996 3.855667 3.561107 5.577345 12.911171 17 C 5.187077 4.483641 4.554392 6.619286 13.696534 18 C 5.901949 4.717993 5.056896 6.860352 13.665544 19 C 5.868062 4.241349 4.606464 6.137780 12.895849 20 C 5.216095 3.514284 3.595375 5.044397 12.109374 21 C 5.781465 4.612809 3.777048 2.381881 9.932438 22 C 6.754163 5.852234 4.859293 1.339294 8.902307 23 C 8.479321 7.989643 6.829192 2.306809 7.773883 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342759 8.376040 2.437984 5.390761 26 C 11.301017 10.507940 9.461374 3.719366 4.831937 27 C 12.619374 11.728799 10.727927 4.859968 3.508612 28 C 13.029111 11.914294 11.030203 5.061411 2.592648 29 C 12.182069 10.905503 10.120228 4.214062 3.512403 30 C 10.813329 9.585280 8.770162 2.828961 4.834357 31 C 14.432660 13.264795 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452450 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275760 4.200815 3.671065 5.784936 13.146258 35 H 6.749061 5.627290 6.073852 7.770424 14.311128 36 H 6.292050 4.771854 4.192077 2.556544 9.723477 37 H 9.196837 8.887374 7.675362 3.343945 7.714781 38 H 11.146173 10.566523 9.434400 4.079141 5.631119 39 H 13.416758 12.633443 11.584850 5.824416 3.488199 40 H 12.680705 11.251044 10.571924 4.851564 3.494553 41 H 10.218588 8.838953 8.129026 2.462084 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998210 43 H 3.981588 3.228274 2.077854 4.570559 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195123 3.786506 2.563318 1.569671 0.000000 16 C 4.349476 3.974871 3.589999 2.570494 1.398616 17 C 4.852369 4.977794 4.738030 3.845556 2.404651 18 C 5.263288 5.746326 5.127820 4.377002 2.807340 19 C 5.082881 5.567539 4.436907 3.847903 2.401389 20 C 4.553317 4.669785 3.166342 2.589204 1.395929 21 C 5.684061 4.654032 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840189 7.194201 5.649272 4.742800 5.854503 24 C 9.038711 7.618483 5.694213 4.797865 5.767734 25 C 10.400503 9.042901 7.011558 6.164719 7.039641 26 C 11.508793 10.011499 8.130573 7.303069 8.254299 27 C 12.773661 11.333845 9.365192 8.560967 9.447636 28 C 13.039953 11.775558 9.625854 8.842439 9.595825 29 C 12.078743 10.970453 8.706343 7.933860 8.578617 30 C 10.736490 9.600635 7.366320 6.560864 7.248896 31 C 14.412729 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382665 4.179273 34 H 4.478511 3.729188 3.815793 2.793323 2.177989 35 H 6.068283 6.714523 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672158 37 H 9.665775 7.911987 6.561905 5.689039 6.816003 38 H 11.480682 9.845230 8.172893 7.352312 8.397539 39 H 13.641140 12.118593 10.245659 9.450735 10.382699 40 H 12.469253 11.511250 9.158708 8.425348 8.946054 41 H 10.031256 9.057145 6.730561 5.944528 6.506394 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442496 7.632135 8.228899 7.774985 6.664255 24 C 6.548165 7.632992 7.998588 7.380335 6.304189 25 C 7.851426 8.846639 9.090262 8.413622 7.413068 26 C 8.978861 10.009544 10.345626 9.736239 8.728359 27 C 10.202259 11.169831 11.413856 10.762472 9.809605 28 C 10.435855 11.302314 11.375266 10.634156 9.760377 29 C 9.489366 10.292307 10.251323 9.441759 8.608132 30 C 8.164103 9.024957 9.053552 8.260673 7.359592 31 C 11.794873 12.613096 12.623883 11.864683 11.042346 32 H 5.006686 5.250509 5.514676 5.408579 5.112416 33 H 4.300689 5.445790 6.360831 6.231846 5.252541 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870248 4.860889 3.898346 2.685682 37 H 7.298221 8.491861 9.167372 8.784961 7.691971 38 H 9.027736 10.126643 10.601095 10.077150 9.028338 39 H 11.087259 12.078710 12.382743 11.772468 10.809134 40 H 9.901430 10.606612 10.424722 9.554263 8.809721 41 H 7.492137 8.285495 8.201135 7.337167 6.473082 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456111 5.696083 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032890 4.736464 3.022577 2.510103 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798116 29 C 6.472064 5.546778 4.968495 3.758872 2.422725 30 C 5.106520 4.161944 3.791735 2.479570 1.402130 31 C 8.800405 7.748985 6.625205 5.699867 4.228240 32 H 6.612634 7.825941 9.878576 10.032362 11.374396 33 H 4.663703 5.293825 6.643470 7.240344 8.685827 34 H 3.877742 4.602082 6.253336 6.588729 7.958013 35 H 6.017131 7.071349 9.156687 8.892018 9.919582 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940986 38 H 6.218790 4.854340 2.718670 2.747687 2.166441 39 H 8.166395 6.883479 5.063477 4.656518 3.406753 40 H 6.950461 6.186648 5.913622 4.627111 3.406978 41 H 4.470585 3.766928 4.062402 2.666906 2.147770 42 H 2.704138 3.906509 6.124159 5.929365 7.120867 43 H 2.774187 3.498325 5.239635 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514308 13.762599 13.980085 12.975142 11.647379 33 H 9.541221 10.892280 11.450229 10.754911 9.385344 34 H 8.971563 10.251246 10.625564 9.791831 8.445682 35 H 11.171012 12.191451 12.097577 10.956762 9.815661 36 H 6.257592 7.326762 7.313276 6.217126 4.919637 37 H 2.892041 4.225764 5.273537 5.307093 4.315972 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324156 9.472593 9.582961 8.562401 7.277348 43 H 7.728074 8.977322 9.336689 8.525115 7.200914 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012120 5.209476 3.830229 0.000000 35 H 13.301380 6.175068 7.350075 4.269019 0.000000 36 H 8.629438 6.802323 5.445443 4.513848 5.832923 37 H 6.606122 10.719554 7.255995 7.000369 10.079060 38 H 4.579980 12.516312 9.271172 8.890899 11.457001 39 H 2.671917 14.649300 11.611417 11.068559 13.161870 40 H 2.675443 13.315223 11.382897 10.304672 11.070484 41 H 4.598915 10.896474 8.953163 7.887399 8.949875 42 H 10.904928 4.580618 3.836627 4.519503 6.150282 43 H 10.710535 5.131028 2.772045 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615573 2.222862 0.000000 39 H 8.329436 4.670697 2.453709 0.000000 40 H 6.537858 6.331847 4.959729 4.303583 0.000000 41 H 4.106015 4.796385 4.300207 4.959094 2.481745 42 H 2.686454 7.100299 8.496068 10.405588 8.899041 43 H 3.321997 6.072245 7.688436 9.799446 9.056348 41 42 43 41 H 0.000000 42 H 6.536837 0.000000 43 H 6.686765 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437779934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000075 -0.000044 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3236 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2601 1772. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000000070 -0.000000020 2 9 -0.000000776 -0.000000186 0.000000416 3 9 -0.000000505 0.000000194 -0.000000017 4 8 -0.000000177 0.000000006 -0.000000100 5 1 0.000000027 -0.000000006 0.000000048 6 7 -0.000000631 0.000000405 -0.000000442 7 7 -0.000000766 0.000000356 -0.000000458 8 7 -0.000000499 0.000000361 -0.000000303 9 7 0.000000273 -0.000000083 0.000000026 10 7 0.000001173 -0.000000394 0.000000386 11 6 -0.000000777 0.000000488 -0.000000476 12 6 -0.000000401 0.000000358 -0.000000519 13 6 -0.000000308 0.000000265 -0.000000342 14 6 -0.000000139 0.000000211 -0.000000157 15 6 -0.000000478 -0.000000011 0.000000091 16 6 -0.000000588 -0.000000037 0.000000089 17 6 -0.000000784 -0.000000174 0.000000220 18 6 -0.000000915 -0.000000154 0.000000298 19 6 -0.000000852 0.000000007 0.000000151 20 6 -0.000000845 -0.000000040 -0.000000026 21 6 -0.000000109 -0.000000010 -0.000000088 22 6 0.000000140 0.000000083 0.000000025 23 6 0.000000611 -0.000000057 0.000000060 24 6 0.000000490 -0.000000143 0.000000041 25 6 0.000000676 -0.000000193 0.000000163 26 6 0.000000940 -0.000000217 0.000000111 27 6 0.000001089 -0.000000311 0.000000226 28 6 0.000000927 -0.000000295 0.000000270 29 6 0.000000653 -0.000000203 0.000000184 30 6 0.000000538 -0.000000189 0.000000172 31 6 0.000001076 -0.000000339 0.000000325 32 1 -0.000001014 0.000000469 -0.000000472 33 1 -0.000000228 0.000000377 -0.000000423 34 1 -0.000000411 -0.000000034 0.000000140 35 1 -0.000001077 -0.000000236 0.000000431 36 1 -0.000000186 0.000000076 -0.000000064 37 1 0.000000820 -0.000000091 0.000000028 38 1 0.000001042 -0.000000155 0.000000124 39 1 0.000001275 -0.000000282 0.000000218 40 1 0.000000559 -0.000000270 0.000000278 41 1 0.000000314 -0.000000166 0.000000172 42 1 -0.000000397 0.000000321 -0.000000360 43 1 -0.000000156 0.000000367 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000449 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 0.000000025 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 2.59D-11 DEPred=-1.21D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00353 0.00417 0.00486 0.00874 Eigenvalues --- 0.01239 0.01505 0.01532 0.01709 0.01787 Eigenvalues --- 0.01817 0.01873 0.01946 0.02020 0.02060 Eigenvalues --- 0.02063 0.02082 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02268 Eigenvalues --- 0.02290 0.02320 0.02398 0.02482 0.02507 Eigenvalues --- 0.02557 0.03462 0.04607 0.04727 0.04958 Eigenvalues --- 0.05513 0.06180 0.06408 0.07253 0.07408 Eigenvalues --- 0.07860 0.08222 0.09464 0.12567 0.12872 Eigenvalues --- 0.15498 0.15563 0.15801 0.15911 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16027 0.16115 Eigenvalues --- 0.16217 0.16621 0.19073 0.20544 0.22041 Eigenvalues --- 0.22568 0.22916 0.23206 0.23318 0.23682 Eigenvalues --- 0.23887 0.24346 0.24517 0.24752 0.24905 Eigenvalues --- 0.25077 0.25146 0.25528 0.25830 0.26073 Eigenvalues --- 0.27118 0.28409 0.31872 0.33387 0.34064 Eigenvalues --- 0.34441 0.34623 0.34958 0.35211 0.35321 Eigenvalues --- 0.35358 0.35386 0.35455 0.35559 0.35693 Eigenvalues --- 0.35857 0.35920 0.36408 0.36597 0.39602 Eigenvalues --- 0.40266 0.40695 0.41055 0.41734 0.42396 Eigenvalues --- 0.43242 0.43709 0.44548 0.45351 0.45602 Eigenvalues --- 0.46173 0.46476 0.46671 0.46949 0.48948 Eigenvalues --- 0.49411 0.50756 0.51576 0.52107 0.52156 Eigenvalues --- 0.53186 0.54013 0.54633 0.55913 0.56686 Eigenvalues --- 0.59877 0.65763 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.81163761D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.56708 0.43292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 -0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 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0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 -0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 -0.00000 0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 -0.00000 0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 -0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 A1 1.55383 -0.00000 -0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 -0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 -0.00000 0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 -0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 -0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 -0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 -0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 -0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 -0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 -0.00000 0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 -0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 -0.00000 0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 -0.00000 -0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 -0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 -0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 -0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 -0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 -0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 0.00000 1.96476 A47 2.19021 -0.00000 -0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 -0.00000 0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 0.00000 2.10026 A51 2.23667 -0.00000 -0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 0.00000 2.09314 A54 2.19008 -0.00000 -0.00000 0.00000 -0.00000 2.19008 A55 2.12444 0.00000 -0.00000 0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 -0.00000 0.00000 -0.00000 2.10682 A59 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 0.00000 2.07013 A61 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 0.00000 2.09369 A65 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 -0.00000 0.00000 -0.00000 2.09625 A67 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 -0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 -0.00000 0.00000 -0.00000 2.10673 A71 2.07596 -0.00000 0.00000 -0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 -0.00000 0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 -0.00000 -0.00000 -0.00000 3.08540 D3 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 -0.00000 0.00000 -0.00000 3.13073 D5 -2.89544 -0.00000 -0.00000 -0.00000 -0.00000 -2.89544 D6 -0.80122 0.00000 -0.00000 0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 -0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 -0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 -0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 -0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 -0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 -0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 -0.00000 -0.00000 -0.00000 1.78719 D21 -0.32820 -0.00000 -0.00000 -0.00000 -0.00000 -0.32821 D22 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D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18650 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 -0.00000 0.00000 0.10777 D46 -3.02125 0.00000 0.00000 -0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 -0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 -0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 -0.00000 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3.13774 D77 -3.12335 -0.00000 0.00000 -0.00000 0.00000 -3.12335 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D79 -3.06468 0.00000 0.00004 0.00000 0.00004 -3.06464 D80 0.07635 0.00000 0.00004 0.00000 0.00004 0.07639 D81 0.08926 0.00000 0.00004 -0.00000 0.00004 0.08930 D82 -3.05289 0.00000 0.00004 -0.00000 0.00004 -3.05285 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D86 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 -0.00000 0.00000 -0.00000 -0.00156 D89 -0.00306 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 -0.00000 0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D93 3.13343 0.00000 -0.00000 0.00000 -0.00000 3.13343 D94 -0.00569 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.214308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185022 5.343644 7.723419 2 9 0 -0.334118 7.422703 1.451703 3 9 0 2.955958 10.171521 4.811724 4 8 0 2.720125 5.928159 5.038284 5 1 0 1.770444 5.750526 5.006995 6 7 0 5.167103 6.083881 1.617364 7 7 0 4.921043 8.146136 2.518985 8 7 0 4.750318 7.190798 3.460534 9 7 0 1.882937 7.714797 8.752391 10 7 0 -0.100250 9.168822 15.948854 11 6 0 5.168072 7.431329 1.436418 12 6 0 4.896399 5.971339 2.903400 13 6 0 4.418111 7.541572 4.817748 14 6 0 2.919276 7.320714 5.137350 15 6 0 2.016691 8.106827 4.121854 16 6 0 1.203528 7.406190 3.225193 17 6 0 0.442690 8.112276 2.303933 18 6 0 0.410088 9.510514 2.297121 19 6 0 1.250237 10.170814 3.163116 20 6 0 2.055325 9.499668 4.037474 21 6 0 2.567860 7.838285 6.474456 22 6 0 2.204852 7.114838 7.599079 23 6 0 1.744939 5.491775 9.352806 24 6 0 1.633886 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085431 6.428451 12.149887 27 6 0 0.734257 6.901976 13.404180 28 6 0 0.556930 8.277912 13.604452 29 6 0 0.736437 9.169574 12.537559 30 6 0 1.087136 8.685722 11.287551 31 6 0 0.194523 8.770006 14.897419 32 1 0 5.362262 7.900692 0.481598 33 1 0 4.796900 5.055718 3.467989 34 1 0 1.194184 6.323782 3.179586 35 1 0 -0.316582 10.017948 1.664581 36 1 0 2.580439 8.915162 6.605642 37 1 0 1.578749 4.609836 9.955991 38 1 0 1.225290 5.360690 12.018131 39 1 0 0.598270 6.214079 14.231559 40 1 0 0.599389 10.233992 12.694961 41 1 0 1.227951 9.367158 10.456085 42 1 0 4.677158 8.589136 4.958064 43 1 0 5.001285 6.923791 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777838 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664214 5.639317 4.208876 4.810199 7 N 6.513517 5.411022 3.635986 4.013767 4.674978 8 N 5.307062 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635490 4.766102 4.205658 4.230722 10 N 9.354797 14.603801 11.592303 11.725909 11.615013 11 C 7.265218 5.502218 4.877991 4.607103 5.207495 12 C 5.565802 5.618914 5.004851 3.048895 3.774317 13 C 4.273230 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044944 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175375 3.827184 18 C 7.068090 2.372241 3.638903 5.067890 4.830269 19 C 6.706098 3.604334 2.372213 4.865896 4.817619 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395141 6.632347 4.444831 4.353582 24 C 2.561577 8.533297 6.093214 4.903706 4.851042 25 C 3.994580 9.756600 7.090988 6.362630 6.286633 26 C 4.688233 10.837656 8.447371 7.314193 7.207616 27 C 6.066644 12.011423 9.458128 8.653335 8.538866 28 C 6.771053 12.215345 9.308768 9.142210 9.043040 29 C 6.317601 11.273590 8.100537 8.407195 8.334774 30 C 5.007782 10.017939 6.901916 7.023116 6.966181 31 C 8.195628 13.523386 10.550404 10.566803 10.460463 32 H 8.311276 5.798131 5.449491 5.624514 6.164705 33 H 5.001348 5.999614 5.600547 2.745900 3.465650 34 H 4.752772 2.555174 4.535727 2.437165 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106157 2.222071 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217716 5.082369 38 H 4.400674 10.878099 8.835814 7.160644 7.043096 39 H 6.755097 12.870697 10.485864 9.439298 9.310288 40 H 7.151640 11.626935 8.228168 9.036726 8.976506 41 H 4.957027 9.343439 5.957501 6.588313 6.562538 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917390 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806710 14.330885 13 C 3.595596 2.429558 1.440637 4.683859 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061807 16 C 4.477001 3.855667 3.561110 5.577343 12.911168 17 C 5.187084 4.483641 4.554395 6.619284 13.696530 18 C 5.901955 4.717993 5.056898 6.860350 13.665541 19 C 5.868066 4.241349 4.606466 6.137779 12.895848 20 C 5.216099 3.514284 3.595376 5.044396 12.109374 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989642 6.829191 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342758 8.376040 2.437985 5.390761 26 C 11.301010 10.507932 9.461365 3.719365 4.831937 27 C 12.619368 11.728793 10.727920 4.859967 3.508612 28 C 13.029112 11.914295 11.030204 5.061411 2.592648 29 C 12.182075 10.905511 10.120236 4.214063 3.512404 30 C 10.813336 9.585288 8.770171 2.828963 4.834357 31 C 14.432661 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275766 4.200814 3.671068 5.784934 13.146254 35 H 6.749068 5.627291 6.073855 7.770421 14.311124 36 H 6.292050 4.771854 4.192077 2.556544 9.723479 37 H 9.196836 8.887373 7.675361 3.343945 7.714778 38 H 11.146159 10.566507 9.434383 4.079139 5.631119 39 H 13.416748 12.633432 11.584838 5.824414 3.488199 40 H 12.680717 11.251059 10.571938 4.851566 3.494553 41 H 10.218601 8.838969 8.129043 2.462087 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998214 43 H 3.981588 3.228275 2.077853 4.570559 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852372 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649271 4.742800 5.854503 24 C 9.038710 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164720 7.039640 26 C 11.508785 10.011491 8.130563 7.303068 8.254302 27 C 12.773655 11.333838 9.365184 8.560966 9.447639 28 C 13.039954 11.775559 9.625855 8.842439 9.595824 29 C 12.078751 10.970461 8.706354 7.933862 8.578611 30 C 10.736497 9.600643 7.366331 6.560866 7.248891 31 C 14.412731 13.183197 10.997614 10.236390 10.948649 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908668 2.193845 2.672156 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480668 9.845215 8.172874 7.352308 8.397546 39 H 13.641130 12.118582 10.245646 9.450733 10.382705 40 H 12.469265 11.511262 9.158725 8.425352 8.946046 41 H 10.031270 9.057160 6.730581 5.944532 6.506383 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993621 22 C 4.496490 5.669098 6.088613 5.470653 4.288917 23 C 6.442496 7.632136 8.228899 7.774985 6.664255 24 C 6.548164 7.632992 7.998587 7.380335 6.304189 25 C 7.851425 8.846637 9.090261 8.413622 7.413068 26 C 8.978869 10.009555 10.345637 9.736246 8.728363 27 C 10.202266 11.169840 11.413865 10.762478 9.809608 28 C 10.435852 11.302311 11.375263 10.634155 9.760377 29 C 9.489355 10.292292 10.251308 9.441750 8.608129 30 C 8.164091 9.024941 9.053536 8.260663 7.359587 31 C 11.794870 12.613092 12.623880 11.864682 11.042346 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300697 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298221 8.491861 9.167372 8.784961 7.691971 38 H 9.027752 10.126665 10.601115 10.077162 9.028343 39 H 11.087270 12.078727 12.382759 11.772478 10.809139 40 H 9.901411 10.606587 10.424698 9.554248 8.809714 41 H 7.492115 8.285466 8.201106 7.337149 6.473073 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106523 4.161945 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663705 5.293826 6.643469 7.240344 8.685827 34 H 3.877741 4.602080 6.253336 6.588727 7.958011 35 H 6.017129 7.071347 9.156687 8.892016 9.919580 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218786 4.854338 2.718672 2.747686 2.166441 39 H 8.166393 6.883477 5.063478 4.656518 3.406753 40 H 6.950465 6.186650 5.913620 4.627111 3.406978 41 H 4.470590 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906510 6.124158 5.929364 7.120867 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514301 13.762594 13.980086 12.975150 11.647386 33 H 9.541213 10.892273 11.450229 10.754918 9.385352 34 H 8.971571 10.251252 10.625561 9.791819 8.445669 35 H 11.171024 12.191462 12.097573 10.956744 9.815641 36 H 6.257590 7.326761 7.313277 6.217130 4.919641 37 H 2.892042 4.225764 5.273535 5.307089 4.315969 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324144 9.472585 9.582963 8.562414 7.277362 43 H 7.728059 8.977310 9.336690 8.525129 7.200929 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012117 5.209477 3.830238 0.000000 35 H 13.301376 6.175070 7.350082 4.269019 0.000000 36 H 8.629440 6.802323 5.445445 4.513846 5.832920 37 H 6.606119 10.719553 7.255995 7.000369 10.079059 38 H 4.579980 12.516299 9.271155 8.890916 11.457025 39 H 2.671917 14.649291 11.611405 11.068571 13.161889 40 H 2.675443 13.315235 11.382909 10.304653 11.070454 41 H 4.598915 10.896487 8.953177 7.887377 8.949841 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710537 5.131029 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615567 2.222867 0.000000 39 H 8.329433 4.670699 2.453710 0.000000 40 H 6.537865 6.331843 4.959730 4.303583 0.000000 41 H 4.106024 4.796381 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496046 10.405573 8.899063 43 H 3.321997 6.072244 7.688407 9.799426 9.056371 41 42 43 41 H 0.000000 42 H 6.536863 0.000000 43 H 6.686794 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437021284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000032 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3226 1005. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 465. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000007 -0.000000024 2 9 -0.000000809 -0.000000219 0.000000374 3 9 -0.000000641 0.000000111 -0.000000093 4 8 -0.000000088 0.000000084 -0.000000110 5 1 -0.000000068 -0.000000013 0.000000033 6 7 -0.000000622 0.000000427 -0.000000463 7 7 -0.000000735 0.000000404 -0.000000414 8 7 -0.000000472 0.000000347 -0.000000400 9 7 0.000000260 -0.000000077 0.000000063 10 7 0.000001185 -0.000000396 0.000000367 11 6 -0.000000812 0.000000432 -0.000000457 12 6 -0.000000422 0.000000371 -0.000000447 13 6 -0.000000304 0.000000303 -0.000000343 14 6 -0.000000248 0.000000096 -0.000000112 15 6 -0.000000467 0.000000042 0.000000039 16 6 -0.000000545 -0.000000071 0.000000132 17 6 -0.000000775 -0.000000158 0.000000261 18 6 -0.000000940 -0.000000157 0.000000278 19 6 -0.000000849 -0.000000014 0.000000205 20 6 -0.000000635 0.000000037 0.000000056 21 6 -0.000000099 0.000000053 -0.000000039 22 6 0.000000163 -0.000000004 -0.000000025 23 6 0.000000619 -0.000000065 0.000000028 24 6 0.000000522 -0.000000106 0.000000065 25 6 0.000000665 -0.000000170 0.000000125 26 6 0.000000932 -0.000000194 0.000000131 27 6 0.000001064 -0.000000277 0.000000202 28 6 0.000000938 -0.000000291 0.000000238 29 6 0.000000674 -0.000000242 0.000000226 30 6 0.000000538 -0.000000202 0.000000183 31 6 0.000001065 -0.000000341 0.000000336 32 1 -0.000001011 0.000000472 -0.000000482 33 1 -0.000000223 0.000000365 -0.000000437 34 1 -0.000000415 -0.000000066 0.000000129 35 1 -0.000001090 -0.000000210 0.000000402 36 1 -0.000000202 0.000000055 -0.000000047 37 1 0.000000816 -0.000000103 0.000000038 38 1 0.000001034 -0.000000181 0.000000113 39 1 0.000001269 -0.000000289 0.000000221 40 1 0.000000567 -0.000000268 0.000000279 41 1 0.000000329 -0.000000161 0.000000172 42 1 -0.000000416 0.000000327 -0.000000367 43 1 -0.000000136 0.000000354 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000448 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 0.000000008 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= -5.64D-11 DEPred=-6.21D-12 R= 9.07D+00 Trust test= 9.07D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00347 0.00416 0.00484 0.00879 Eigenvalues --- 0.01240 0.01506 0.01532 0.01709 0.01787 Eigenvalues --- 0.01818 0.01872 0.01957 0.02020 0.02061 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02257 Eigenvalues --- 0.02290 0.02320 0.02398 0.02482 0.02507 Eigenvalues --- 0.02558 0.03458 0.04610 0.04728 0.04959 Eigenvalues --- 0.05514 0.06181 0.06412 0.07254 0.07409 Eigenvalues --- 0.07860 0.08225 0.09470 0.12579 0.12868 Eigenvalues --- 0.15493 0.15571 0.15811 0.15912 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16028 0.16116 Eigenvalues --- 0.16217 0.16599 0.19073 0.20581 0.22043 Eigenvalues --- 0.22568 0.22921 0.23217 0.23319 0.23683 Eigenvalues --- 0.23885 0.24346 0.24514 0.24757 0.24905 Eigenvalues --- 0.25077 0.25144 0.25531 0.25830 0.26072 Eigenvalues --- 0.27130 0.28415 0.31871 0.33390 0.34092 Eigenvalues --- 0.34448 0.34623 0.34957 0.35212 0.35321 Eigenvalues --- 0.35358 0.35386 0.35455 0.35559 0.35692 Eigenvalues --- 0.35857 0.35921 0.36439 0.36602 0.39618 Eigenvalues --- 0.40268 0.40688 0.41068 0.41732 0.42396 Eigenvalues --- 0.43220 0.43721 0.44553 0.45351 0.45594 Eigenvalues --- 0.46165 0.46484 0.46676 0.46952 0.48944 Eigenvalues --- 0.49427 0.50736 0.51570 0.52076 0.52146 Eigenvalues --- 0.53202 0.54022 0.54653 0.55930 0.56693 Eigenvalues --- 0.59887 0.65807 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.46042545D-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= 6.99408121D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13073 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89544 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D27 -3.08208 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-0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11817 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D78 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06464 -0.00000 0.00000 -0.00002 -0.00002 -3.06466 D80 0.07639 -0.00000 0.00000 -0.00002 -0.00002 0.07637 D81 0.08930 -0.00000 0.00000 -0.00002 -0.00002 0.08928 D82 -3.05285 -0.00000 0.00000 -0.00002 -0.00002 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.686406D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185027 5.343644 7.723420 2 9 0 -0.334118 7.422691 1.451704 3 9 0 2.955950 10.171522 4.811723 4 8 0 2.720130 5.928159 5.038285 5 1 0 1.770449 5.750523 5.006996 6 7 0 5.167105 6.083888 1.617363 7 7 0 4.921041 8.146143 2.518984 8 7 0 4.750319 7.190803 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100249 9.168823 15.948854 11 6 0 5.168072 7.431336 1.436417 12 6 0 4.896402 5.971345 2.903400 13 6 0 4.418111 7.541577 4.817748 14 6 0 2.919277 7.320714 5.137350 15 6 0 2.016689 8.106824 4.121854 16 6 0 1.203528 7.406184 3.225194 17 6 0 0.442688 8.112267 2.303933 18 6 0 0.410082 9.510505 2.297120 19 6 0 1.250228 10.170808 3.163115 20 6 0 2.055319 9.499665 4.037473 21 6 0 2.567860 7.838285 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744943 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085407 6.428449 12.149882 27 6 0 0.734233 6.901974 13.404174 28 6 0 0.556930 8.277912 13.604452 29 6 0 0.736461 9.169577 12.537564 30 6 0 1.087160 8.685724 11.287557 31 6 0 0.194524 8.770007 14.897419 32 1 0 5.362260 7.900699 0.481597 33 1 0 4.796905 5.055724 3.467989 34 1 0 1.194188 6.323776 3.179587 35 1 0 -0.316591 10.017937 1.664580 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578757 4.609835 9.955992 38 1 0 1.225245 5.360686 12.018121 39 1 0 0.598227 6.214076 14.231549 40 1 0 0.599432 10.233996 12.694971 41 1 0 1.227993 9.367162 10.456094 42 1 0 4.677155 8.589142 4.958063 43 1 0 5.001288 6.923798 5.505820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071276 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777838 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664211 5.639316 4.208877 4.810199 7 N 6.513518 5.411022 3.635985 4.013768 4.674978 8 N 5.307063 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635489 4.766102 4.205658 4.230723 10 N 9.354798 14.603801 11.592301 11.725909 11.615014 11 C 7.265219 5.502218 4.877990 4.607104 5.207495 12 C 5.565803 5.618912 5.004851 3.048895 3.774316 13 C 4.273231 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466021 2.529084 16 C 5.044943 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175375 3.827184 18 C 7.068089 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658181 4.204381 2.869040 2.961244 23 C 1.694261 8.395139 6.632346 4.444831 4.353582 24 C 2.561577 8.533296 6.093214 4.903706 4.851042 25 C 3.994580 9.756599 7.090988 6.362630 6.286633 26 C 4.688233 10.837646 8.447372 7.314193 7.207613 27 C 6.066644 12.011414 9.458129 8.653335 8.538864 28 C 6.771054 12.215345 9.308767 9.142210 9.043041 29 C 6.317601 11.273600 8.100534 8.407195 8.334778 30 C 5.007782 10.017948 6.901913 7.023116 6.966186 31 C 8.195629 13.523386 10.550403 10.566803 10.460464 32 H 8.311277 5.798131 5.449491 5.624514 6.164705 33 H 5.001349 5.999611 5.600547 2.745900 3.465649 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050878 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159376 7.700164 5.217715 5.082369 38 H 4.400674 10.878081 8.835817 7.160644 7.043089 39 H 6.755097 12.870682 10.485865 9.439297 9.310283 40 H 7.151641 11.626951 8.228164 9.036727 8.976512 41 H 4.957027 9.343458 5.957497 6.588313 6.562546 42 H 4.938740 6.226397 2.342624 3.304120 4.063138 43 H 3.917391 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330885 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317528 2.957900 4.649027 12.061807 16 C 4.477000 3.855667 3.561109 5.577343 12.911168 17 C 5.187082 4.483641 4.554394 6.619284 13.696530 18 C 5.901953 4.717993 5.056897 6.860350 13.665541 19 C 5.868065 4.241349 4.606465 6.137779 12.895847 20 C 5.216097 3.514283 3.595375 5.044396 12.109373 21 C 5.781466 4.612808 3.777048 2.381881 9.932438 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479321 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342759 8.376040 2.437984 5.390761 26 C 11.301014 10.507937 9.461370 3.719366 4.831937 27 C 12.619372 11.728797 10.727924 4.859968 3.508612 28 C 13.029112 11.914295 11.030204 5.061411 2.592648 29 C 12.182072 10.905506 10.120231 4.214063 3.512404 30 C 10.813332 9.585283 8.770166 2.828962 4.834357 31 C 14.432661 13.264796 12.411749 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275764 4.200815 3.671067 5.784934 13.146255 35 H 6.749065 5.627291 6.073854 7.770421 14.311124 36 H 6.292050 4.771854 4.192077 2.556544 9.723478 37 H 9.196837 8.887374 7.675362 3.343945 7.714779 38 H 11.146168 10.566517 9.434394 4.079140 5.631119 39 H 13.416754 12.633439 11.584846 5.824415 3.488199 40 H 12.680711 11.251050 10.571930 4.851564 3.494553 41 H 10.218594 8.838960 8.129034 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077853 4.570560 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349478 3.974875 3.590000 2.570494 1.398616 17 C 4.852371 4.977799 4.738031 3.845556 2.404651 18 C 5.263290 5.746329 5.127820 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847904 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194202 5.649272 4.742800 5.854503 24 C 9.038711 7.618484 5.694214 4.797865 5.767733 25 C 10.400503 9.042902 7.011558 6.164720 7.039640 26 C 11.508790 10.011496 8.130569 7.303069 8.254299 27 C 12.773659 11.333843 9.365190 8.560966 9.447636 28 C 13.039954 11.775559 9.625855 8.842439 9.595824 29 C 12.078747 10.970457 8.706348 7.933861 8.578614 30 C 10.736493 9.600639 7.366325 6.560865 7.248893 31 C 14.412730 13.183197 10.997614 10.236390 10.948649 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179277 34 H 4.478513 3.729193 3.815794 2.793323 2.177989 35 H 6.068285 6.714527 6.204210 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672157 37 H 9.665775 7.911987 6.561905 5.689039 6.816002 38 H 11.480676 9.845225 8.172886 7.352310 8.397541 39 H 13.641137 12.118589 10.245655 9.450734 10.382701 40 H 12.469258 11.511255 9.158716 8.425350 8.946050 41 H 10.031262 9.057152 6.730570 5.944529 6.506389 42 H 3.739452 3.335052 1.088202 2.175130 2.830187 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496489 5.669098 6.088613 5.470653 4.288916 23 C 6.442495 7.632134 8.228898 7.774984 6.664255 24 C 6.548163 7.632991 7.998586 7.380334 6.304188 25 C 7.851424 8.846637 9.090260 8.413621 7.413067 26 C 8.978863 10.009547 10.345629 9.736241 8.728360 27 C 10.202260 11.169833 11.413858 10.762473 9.809606 28 C 10.435852 11.302311 11.375263 10.634154 9.760376 29 C 9.489360 10.292299 10.251315 9.441754 8.608130 30 C 8.164096 9.024949 9.053544 8.260667 7.359589 31 C 11.794870 12.613092 12.623880 11.864681 11.042346 32 H 5.006687 5.250510 5.514677 5.408580 5.112416 33 H 4.300694 5.445795 6.360835 6.231849 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298220 8.491860 9.167371 8.784960 7.691971 38 H 9.027741 10.126650 10.601101 10.077154 9.028340 39 H 11.087262 12.078715 12.382748 11.772471 10.809135 40 H 9.901421 10.606600 10.424710 9.554256 8.809717 41 H 7.492127 8.285481 8.201121 7.337158 6.473077 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293826 6.643470 7.240345 8.685828 34 H 3.877741 4.602080 6.253335 6.588727 7.958011 35 H 6.017129 7.071347 9.156686 8.892015 9.919579 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766928 4.062401 2.666906 2.147770 42 H 2.704138 3.906510 6.124159 5.929365 7.120868 43 H 2.774187 3.498325 5.239635 5.405993 6.718527 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514305 13.762597 13.980086 12.975146 11.647382 33 H 9.541218 10.892278 11.450230 10.754914 9.385348 34 H 8.971565 10.251247 10.625561 9.791825 8.445675 35 H 11.171014 12.191453 12.097573 10.956752 9.815650 36 H 6.257591 7.326762 7.313276 6.217128 4.919639 37 H 2.892041 4.225764 5.273536 5.307091 4.315971 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324151 9.472590 9.582962 8.562407 7.277354 43 H 7.728068 8.977318 9.336690 8.525121 7.200921 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868943 4.163177 0.000000 34 H 12.012117 5.209477 3.830235 0.000000 35 H 13.301376 6.175070 7.350080 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832921 37 H 6.606121 10.719553 7.255996 7.000368 10.079058 38 H 4.579980 12.516307 9.271166 8.890905 11.457009 39 H 2.671917 14.649296 11.611413 11.068562 13.161875 40 H 2.675443 13.315228 11.382903 10.304663 11.070469 41 H 4.598915 10.896480 8.953170 7.887388 8.949859 42 H 10.904930 4.580619 3.836627 4.519504 6.150283 43 H 10.710537 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615571 2.222864 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537861 6.331845 4.959729 4.303583 0.000000 41 H 4.106019 4.796383 4.300207 4.959094 2.481745 42 H 2.686454 7.100299 8.496060 10.405582 8.899051 43 H 3.321997 6.072245 7.688425 9.799439 9.056358 41 42 43 41 H 0.000000 42 H 6.536848 0.000000 43 H 6.686778 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437427699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2533 1384. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000389 -0.000000020 -0.000000033 2 9 -0.000000800 -0.000000206 0.000000387 3 9 -0.000000617 0.000000121 -0.000000090 4 8 -0.000000102 0.000000077 -0.000000108 5 1 -0.000000057 -0.000000018 0.000000036 6 7 -0.000000631 0.000000420 -0.000000465 7 7 -0.000000733 0.000000383 -0.000000423 8 7 -0.000000488 0.000000342 -0.000000369 9 7 0.000000268 -0.000000065 0.000000034 10 7 0.000001180 -0.000000398 0.000000369 11 6 -0.000000805 0.000000451 -0.000000465 12 6 -0.000000404 0.000000383 -0.000000458 13 6 -0.000000308 0.000000289 -0.000000340 14 6 -0.000000216 0.000000138 -0.000000108 15 6 -0.000000487 0.000000040 0.000000038 16 6 -0.000000549 -0.000000053 0.000000132 17 6 -0.000000770 -0.000000170 0.000000254 18 6 -0.000000918 -0.000000143 0.000000294 19 6 -0.000000850 -0.000000037 0.000000189 20 6 -0.000000692 0.000000021 0.000000040 21 6 -0.000000100 0.000000036 -0.000000065 22 6 0.000000161 0.000000021 -0.000000015 23 6 0.000000618 -0.000000085 0.000000032 24 6 0.000000511 -0.000000104 0.000000069 25 6 0.000000667 -0.000000167 0.000000141 26 6 0.000000937 -0.000000203 0.000000149 27 6 0.000001076 -0.000000258 0.000000217 28 6 0.000000933 -0.000000289 0.000000255 29 6 0.000000655 -0.000000248 0.000000232 30 6 0.000000526 -0.000000186 0.000000184 31 6 0.000001078 -0.000000351 0.000000304 32 1 -0.000001012 0.000000470 -0.000000481 33 1 -0.000000224 0.000000366 -0.000000433 34 1 -0.000000415 -0.000000056 0.000000131 35 1 -0.000001088 -0.000000215 0.000000409 36 1 -0.000000198 0.000000051 -0.000000051 37 1 0.000000813 -0.000000116 0.000000048 38 1 0.000001044 -0.000000182 0.000000113 39 1 0.000001278 -0.000000287 0.000000216 40 1 0.000000560 -0.000000273 0.000000274 41 1 0.000000320 -0.000000163 0.000000167 42 1 -0.000000410 0.000000323 -0.000000366 43 1 -0.000000141 0.000000360 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000448 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 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 Trust test= 0.00D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00072 0.00349 0.00416 0.00485 0.00874 Eigenvalues --- 0.01240 0.01507 0.01532 0.01709 0.01787 Eigenvalues --- 0.01817 0.01875 0.01948 0.02020 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02271 Eigenvalues --- 0.02290 0.02320 0.02397 0.02482 0.02507 Eigenvalues --- 0.02558 0.03464 0.04607 0.04730 0.04959 Eigenvalues --- 0.05513 0.06183 0.06407 0.07251 0.07407 Eigenvalues --- 0.07856 0.08223 0.09465 0.12618 0.12894 Eigenvalues --- 0.15496 0.15566 0.15798 0.15912 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16028 0.16110 Eigenvalues --- 0.16227 0.16633 0.19135 0.20557 0.22042 Eigenvalues --- 0.22566 0.22913 0.23208 0.23315 0.23681 Eigenvalues --- 0.23885 0.24348 0.24517 0.24749 0.24903 Eigenvalues --- 0.25078 0.25145 0.25523 0.25830 0.26080 Eigenvalues --- 0.27115 0.28406 0.31864 0.33392 0.34059 Eigenvalues --- 0.34446 0.34650 0.34956 0.35212 0.35320 Eigenvalues --- 0.35358 0.35386 0.35455 0.35560 0.35694 Eigenvalues --- 0.35855 0.35920 0.36436 0.36629 0.39604 Eigenvalues --- 0.40287 0.40719 0.41068 0.41736 0.42397 Eigenvalues --- 0.43226 0.43762 0.44540 0.45347 0.45593 Eigenvalues --- 0.46163 0.46486 0.46672 0.46967 0.49005 Eigenvalues --- 0.49398 0.50739 0.51567 0.52072 0.52145 Eigenvalues --- 0.53197 0.54010 0.54666 0.55935 0.56700 Eigenvalues --- 0.59872 0.65732 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.53689176D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.15558537D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 -0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23667 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 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D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01057 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02125 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11817 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06466 0.00000 0.00000 0.00006 0.00006 -3.06461 D80 0.07637 0.00000 0.00000 0.00006 0.00006 0.07643 D81 0.08928 0.00000 0.00000 0.00006 0.00006 0.08934 D82 -3.05287 0.00000 0.00000 0.00006 0.00006 -3.05281 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-5.619534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185011 5.343645 7.723417 2 9 0 -0.334115 7.422722 1.451698 3 9 0 2.955970 10.171521 4.811726 4 8 0 2.720115 5.928160 5.038282 5 1 0 1.770432 5.750531 5.006992 6 7 0 5.167099 6.083871 1.617366 7 7 0 4.921047 8.146127 2.518987 8 7 0 4.750317 7.190788 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100250 9.168818 15.948855 11 6 0 5.168075 7.431318 1.436421 12 6 0 4.896393 5.971330 2.903402 13 6 0 4.418109 7.541564 4.817750 14 6 0 2.919272 7.320713 5.137349 15 6 0 2.016693 8.106832 4.121853 16 6 0 1.203528 7.406200 3.225190 17 6 0 0.442695 8.112291 2.303929 18 6 0 0.410100 9.510529 2.297118 19 6 0 1.250251 10.170823 3.163115 20 6 0 2.055334 9.499672 4.037474 21 6 0 2.567857 7.838285 6.474456 22 6 0 2.204847 7.114839 7.599079 23 6 0 1.744931 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085473 6.428454 12.149897 27 6 0 0.734298 6.901978 13.404190 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736397 9.169570 12.537551 30 6 0 1.087096 8.685719 11.287543 31 6 0 0.194524 8.770003 14.897421 32 1 0 5.362268 7.900680 0.481601 33 1 0 4.796888 5.055709 3.467991 34 1 0 1.194179 6.323792 3.179582 35 1 0 -0.316566 10.017967 1.664577 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578736 4.609837 9.955988 38 1 0 1.225367 5.360697 12.018148 39 1 0 0.598344 6.214084 14.231577 40 1 0 0.599317 10.233984 12.694946 41 1 0 1.227880 9.367152 10.456069 42 1 0 4.677161 8.589127 4.958066 43 1 0 5.001279 6.923780 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664214 5.639318 4.208876 4.810200 7 N 6.513515 5.411021 3.635987 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635493 4.766102 4.205658 4.230723 10 N 9.354796 14.603805 11.592305 11.725909 11.615012 11 C 7.265216 5.502218 4.877992 4.607103 5.207495 12 C 5.565799 5.618915 5.004853 3.048895 3.774318 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827185 18 C 7.068094 2.372241 3.638903 5.067890 4.830270 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395146 6.632346 4.444831 4.353584 24 C 2.561577 8.533302 6.093214 4.903706 4.851043 25 C 3.994579 9.756606 7.090989 6.362629 6.286634 26 C 4.688232 10.837678 8.447369 7.314193 7.207623 27 C 6.066643 12.011443 9.458127 8.653335 8.538872 28 C 6.771053 12.215350 9.308770 9.142209 9.043040 29 C 6.317600 11.273580 8.100542 8.407194 8.334768 30 C 5.007781 10.017927 6.901920 7.023115 6.966175 31 C 8.195628 13.523391 10.550406 10.566802 10.460462 32 H 8.311274 5.798130 5.449493 5.624513 6.164705 33 H 5.001345 5.999616 5.600548 2.745900 3.465651 34 H 4.752775 2.555174 4.535727 2.437165 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159382 7.700164 5.217716 5.082371 38 H 4.400673 10.878134 8.835809 7.160644 7.043108 39 H 6.755096 12.870727 10.485861 9.439298 9.310297 40 H 7.151640 11.626914 8.228175 9.036726 8.976497 41 H 4.957026 9.343412 5.957508 6.588312 6.562526 42 H 4.938737 6.226397 2.342624 3.304120 4.063138 43 H 3.917386 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577338 14.374306 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683857 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957901 4.649029 12.061810 16 C 4.477002 3.855666 3.561110 5.577346 12.911171 17 C 5.187085 4.483640 4.554395 6.619287 13.696535 18 C 5.901956 4.717993 5.056898 6.860353 13.665547 19 C 5.868068 4.241349 4.606466 6.137781 12.895853 20 C 5.216100 3.514284 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829188 2.306809 7.773880 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376038 2.437985 5.390760 26 C 11.301000 10.507923 9.461354 3.719364 4.831937 27 C 12.619360 11.728785 10.727911 4.859966 3.508612 28 C 13.029110 11.914295 11.030203 5.061412 2.592648 29 C 12.182081 10.905519 10.120243 4.214065 3.512404 30 C 10.813341 9.585296 8.770179 2.828964 4.834357 31 C 14.432660 13.264798 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275766 4.200814 3.671068 5.784936 13.146257 35 H 6.749069 5.627290 6.073855 7.770425 14.311131 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196833 8.887371 7.675359 3.343944 7.714775 38 H 11.146142 10.566490 9.434364 4.079136 5.631120 39 H 13.416735 12.633420 11.584824 5.824413 3.488199 40 H 12.680727 11.251072 10.571952 4.851568 3.494553 41 H 10.218613 8.838985 8.129059 2.462091 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570556 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974878 3.590000 2.570494 1.398616 17 C 4.852372 4.977802 4.738031 3.845556 2.404651 18 C 5.263291 5.746332 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847904 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431181 22 C 6.845380 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194197 5.649268 4.742800 5.854505 24 C 9.038708 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042898 7.011555 6.164720 7.039642 26 C 11.508777 10.011480 8.130551 7.303066 8.254309 27 C 12.773648 11.333829 9.365174 8.560964 9.447645 28 C 13.039954 11.775557 9.625854 8.842440 9.595827 29 C 12.078757 10.970466 8.706362 7.933864 8.578610 30 C 10.736504 9.600649 7.366340 6.560868 7.248888 31 C 14.412731 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815794 2.793323 2.177989 35 H 6.068286 6.714530 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911983 6.561902 5.689039 6.816005 38 H 11.480652 9.845196 8.172852 7.352303 8.397555 39 H 13.641119 12.118568 10.245631 9.450731 10.382713 40 H 12.469277 11.511273 9.158740 8.425355 8.946041 41 H 10.031284 9.057173 6.730600 5.944536 6.506376 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288918 23 C 6.442500 7.632140 8.228904 7.774989 6.664257 24 C 6.548167 7.632996 7.998591 7.380339 6.304190 25 C 7.851429 8.846642 9.090266 8.413626 7.413070 26 C 8.978882 10.009573 10.345654 9.736258 8.728368 27 C 10.202277 11.169856 11.413882 10.762489 9.809614 28 C 10.435855 11.302315 11.375269 10.634160 9.760380 29 C 9.489349 10.292284 10.251302 9.441747 8.608128 30 C 8.164084 9.024932 9.053528 8.260659 7.359586 31 C 11.794873 12.613097 12.623886 11.864687 11.042350 32 H 5.006687 5.250510 5.514678 5.408581 5.112418 33 H 4.300698 5.445800 6.360839 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298224 8.491866 9.167376 8.784964 7.691973 38 H 9.027772 10.126692 10.601141 10.077179 9.028351 39 H 11.087287 12.078750 12.382782 11.772494 10.809146 40 H 9.901399 10.606571 10.424683 9.554240 8.809712 41 H 7.492098 8.285444 8.201085 7.337136 6.473068 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736461 3.022577 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968492 3.758871 2.422725 30 C 5.106525 4.161947 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032360 11.374395 33 H 4.663704 5.293824 6.643465 7.240340 8.685823 34 H 3.877741 4.602082 6.253340 6.588730 7.958014 35 H 6.017130 7.071350 9.156693 8.892022 9.919586 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218781 4.854335 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950469 6.186651 5.913618 4.627111 3.406977 41 H 4.470595 3.766932 4.062398 2.666906 2.147770 42 H 2.704138 3.906509 6.124155 5.929362 7.120865 43 H 2.774187 3.498322 5.239628 5.405986 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514294 13.762587 13.980086 12.975156 11.647393 33 H 9.541201 10.892263 11.450226 10.754922 9.385357 34 H 8.971584 10.251263 10.625564 9.791812 8.445661 35 H 11.171045 12.191481 12.097580 10.956736 9.815632 36 H 6.257587 7.326759 7.313278 6.217134 4.919646 37 H 2.892043 4.225764 5.273532 5.307086 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324131 9.472573 9.582962 8.562425 7.277374 43 H 7.728040 8.977294 9.336687 8.525139 7.200940 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209476 3.830239 0.000000 35 H 13.301383 6.175070 7.350084 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606117 10.719551 7.255992 7.000372 10.079065 38 H 4.579980 12.516284 9.271136 8.890937 11.457057 39 H 2.671917 14.649280 11.611390 11.068588 13.161918 40 H 2.675443 13.315247 11.382918 10.304640 11.070435 41 H 4.598915 10.896500 8.953189 7.887359 8.949816 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710534 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615562 2.222872 0.000000 39 H 8.329430 4.670699 2.453710 0.000000 40 H 6.537871 6.331838 4.959730 4.303583 0.000000 41 H 4.106032 4.796377 4.300207 4.959094 2.481745 42 H 2.686456 7.100297 8.496022 10.405555 8.899083 43 H 3.321997 6.072241 7.688375 9.799402 9.056391 41 42 43 41 H 0.000000 42 H 6.536888 0.000000 43 H 6.686819 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436278733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000051 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3382. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3382. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2459 2028. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000000001 0.000000001 2 9 -0.000000820 -0.000000231 0.000000362 3 9 -0.000000642 0.000000119 -0.000000085 4 8 -0.000000093 0.000000105 -0.000000103 5 1 -0.000000067 -0.000000019 0.000000032 6 7 -0.000000628 0.000000446 -0.000000481 7 7 -0.000000730 0.000000417 -0.000000409 8 7 -0.000000471 0.000000353 -0.000000411 9 7 0.000000248 -0.000000057 0.000000072 10 7 0.000001187 -0.000000395 0.000000369 11 6 -0.000000811 0.000000401 -0.000000455 12 6 -0.000000417 0.000000372 -0.000000439 13 6 -0.000000324 0.000000299 -0.000000341 14 6 -0.000000243 0.000000090 -0.000000140 15 6 -0.000000474 0.000000009 0.000000044 16 6 -0.000000518 -0.000000071 0.000000161 17 6 -0.000000760 -0.000000132 0.000000264 18 6 -0.000000949 -0.000000148 0.000000286 19 6 -0.000000884 0.000000004 0.000000175 20 6 -0.000000607 0.000000017 0.000000056 21 6 -0.000000095 0.000000082 -0.000000063 22 6 0.000000154 -0.000000051 -0.000000008 23 6 0.000000624 -0.000000062 0.000000011 24 6 0.000000531 -0.000000133 0.000000079 25 6 0.000000660 -0.000000172 0.000000118 26 6 0.000000934 -0.000000199 0.000000117 27 6 0.000001057 -0.000000303 0.000000194 28 6 0.000000936 -0.000000289 0.000000248 29 6 0.000000684 -0.000000225 0.000000224 30 6 0.000000548 -0.000000214 0.000000168 31 6 0.000001059 -0.000000335 0.000000352 32 1 -0.000001013 0.000000472 -0.000000476 33 1 -0.000000220 0.000000361 -0.000000435 34 1 -0.000000420 -0.000000068 0.000000129 35 1 -0.000001082 -0.000000216 0.000000409 36 1 -0.000000206 0.000000060 -0.000000037 37 1 0.000000821 -0.000000087 0.000000025 38 1 0.000001025 -0.000000172 0.000000115 39 1 0.000001267 -0.000000290 0.000000222 40 1 0.000000570 -0.000000261 0.000000281 41 1 0.000000335 -0.000000158 0.000000175 42 1 -0.000000415 0.000000327 -0.000000367 43 1 -0.000000130 0.000000353 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= -4.55D-13 DEPred=-5.62D-12 R= 8.09D-02 Trust test= 8.09D-02 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 Eigenvalues --- 0.00072 0.00348 0.00417 0.00481 0.00877 Eigenvalues --- 0.01243 0.01505 0.01532 0.01709 0.01787 Eigenvalues --- 0.01818 0.01872 0.01958 0.02021 0.02060 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02255 Eigenvalues --- 0.02290 0.02320 0.02398 0.02482 0.02507 Eigenvalues --- 0.02558 0.03461 0.04615 0.04732 0.04957 Eigenvalues --- 0.05514 0.06177 0.06414 0.07245 0.07412 Eigenvalues --- 0.07857 0.08226 0.09471 0.12623 0.12882 Eigenvalues --- 0.15486 0.15568 0.15808 0.15912 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16030 0.16111 Eigenvalues --- 0.16225 0.16596 0.19095 0.20577 0.22042 Eigenvalues --- 0.22562 0.22917 0.23210 0.23308 0.23682 Eigenvalues --- 0.23887 0.24348 0.24518 0.24754 0.24904 Eigenvalues --- 0.25075 0.25144 0.25523 0.25830 0.26066 Eigenvalues --- 0.27138 0.28420 0.31872 0.33454 0.34075 Eigenvalues --- 0.34448 0.34631 0.34956 0.35212 0.35322 Eigenvalues --- 0.35359 0.35388 0.35455 0.35560 0.35691 Eigenvalues --- 0.35860 0.35926 0.36438 0.36590 0.39624 Eigenvalues --- 0.40291 0.40723 0.41076 0.41733 0.42397 Eigenvalues --- 0.43221 0.43766 0.44559 0.45353 0.45595 Eigenvalues --- 0.46166 0.46484 0.46678 0.46957 0.48988 Eigenvalues --- 0.49435 0.50724 0.51580 0.52067 0.52141 Eigenvalues --- 0.53199 0.54022 0.54687 0.55949 0.56725 Eigenvalues --- 0.59888 0.65848 1.26354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.58547424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.16289357D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77765 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 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-3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06461 -0.00000 0.00000 -0.00007 -0.00007 -3.06467 D80 0.07643 -0.00000 0.00000 -0.00007 -0.00007 0.07636 D81 0.08934 -0.00000 0.00000 -0.00007 -0.00007 0.08927 D82 -3.05281 -0.00000 0.00000 -0.00007 -0.00007 -3.05288 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00306 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.478781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185028 5.343645 7.723420 2 9 0 -0.334116 7.422685 1.451701 3 9 0 2.955945 10.171523 4.811722 4 8 0 2.720131 5.928160 5.038286 5 1 0 1.770450 5.750522 5.006995 6 7 0 5.167106 6.083891 1.617364 7 7 0 4.921041 8.146145 2.518985 8 7 0 4.750319 7.190806 3.460534 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100247 9.168823 15.948855 11 6 0 5.168072 7.431338 1.436418 12 6 0 4.896403 5.971348 2.903401 13 6 0 4.418110 7.541580 4.817748 14 6 0 2.919276 7.320715 5.137350 15 6 0 2.016688 8.106823 4.121853 16 6 0 1.203529 7.406181 3.225192 17 6 0 0.442688 8.112263 2.303931 18 6 0 0.410080 9.510501 2.297118 19 6 0 1.250224 10.170805 3.163113 20 6 0 2.055316 9.499664 4.037472 21 6 0 2.567858 7.838286 6.474457 22 6 0 2.204853 7.114839 7.599080 23 6 0 1.744945 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311062 11.075806 26 6 0 1.085398 6.428448 12.149880 27 6 0 0.734224 6.901973 13.404173 28 6 0 0.556932 8.277912 13.604453 29 6 0 0.736472 9.169578 12.537567 30 6 0 1.087171 8.685725 11.287560 31 6 0 0.194526 8.770007 14.897420 32 1 0 5.362261 7.900701 0.481598 33 1 0 4.796905 5.055726 3.467990 34 1 0 1.194191 6.323774 3.179586 35 1 0 -0.316592 10.017931 1.664576 36 1 0 2.580433 8.915163 6.605642 37 1 0 1.578760 4.609835 9.955993 38 1 0 1.225227 5.360684 12.018117 39 1 0 0.598210 6.214075 14.231546 40 1 0 0.599451 10.233998 12.694976 41 1 0 1.228011 9.367163 10.456099 42 1 0 4.677152 8.589145 4.958063 43 1 0 5.001287 6.923801 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664208 5.639317 4.208877 4.810198 7 N 6.513518 5.411022 3.635987 4.013769 4.674979 8 N 5.307063 5.471805 3.732313 2.864479 3.653160 9 N 2.602384 7.635492 4.766102 4.205658 4.230724 10 N 9.354798 14.603806 11.592301 11.725909 11.615015 11 C 7.265219 5.502216 4.877991 4.607104 5.207495 12 C 5.565802 5.618909 5.004851 3.048894 3.774315 13 C 4.273231 5.824779 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827183 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604335 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882935 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775663 6.658183 4.204381 2.869040 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353583 24 C 2.561577 8.533298 6.093213 4.903706 4.851043 25 C 3.994580 9.756602 7.090987 6.362629 6.286634 26 C 4.688233 10.837645 8.447373 7.314192 7.207612 27 C 6.066644 12.011414 9.458129 8.653335 8.538863 28 C 6.771054 12.215349 9.308767 9.142210 9.043042 29 C 6.317602 11.273607 8.100533 8.407195 8.334780 30 C 5.007782 10.017956 6.901912 7.023116 6.966188 31 C 8.195629 13.523391 10.550402 10.566803 10.460465 32 H 8.311277 5.798130 5.449492 5.624515 6.164705 33 H 5.001348 5.999607 5.600547 2.745898 3.465647 34 H 4.752772 2.555174 4.535727 2.437164 2.000029 35 H 8.050879 2.604021 4.542864 6.109815 5.808467 36 H 3.763179 6.106159 2.222070 3.376138 3.636852 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878076 8.835818 7.160644 7.043087 39 H 6.755097 12.870679 10.485866 9.439297 9.310282 40 H 7.151641 11.626962 8.228162 9.036727 8.976516 41 H 4.957027 9.343469 5.957495 6.588314 6.562550 42 H 4.938740 6.226396 2.342625 3.304120 4.063138 43 H 3.917391 6.719472 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947770 6.041540 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504426 3.317529 2.957899 4.649029 12.061809 16 C 4.476997 3.855667 3.561108 5.577345 12.911170 17 C 5.187079 4.483641 4.554393 6.619286 13.696534 18 C 5.901950 4.717993 5.056896 6.860352 13.665544 19 C 5.868064 4.241349 4.606465 6.137780 12.895849 20 C 5.216096 3.514284 3.595375 5.044397 12.109375 21 C 5.781465 4.612809 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989643 6.829192 2.306809 7.773883 24 C 8.883825 8.036630 7.014011 1.343305 6.862384 25 C 10.305276 9.342758 8.376040 2.437984 5.390761 26 C 11.301015 10.507938 9.461372 3.719366 4.831938 27 C 12.619372 11.728798 10.727925 4.859968 3.508612 28 C 13.029111 11.914294 11.030203 5.061411 2.592648 29 C 12.182070 10.905504 10.120229 4.214062 3.512404 30 C 10.813330 9.585281 8.770163 2.828961 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275762 4.200815 3.671066 5.784936 13.146258 35 H 6.749063 5.627291 6.073853 7.770424 14.311128 36 H 6.292050 4.771855 4.192077 2.556544 9.723477 37 H 9.196836 8.887373 7.675361 3.343944 7.714780 38 H 11.146170 10.566520 9.434397 4.079141 5.631119 39 H 13.416756 12.633441 11.584848 5.824415 3.488199 40 H 12.680707 11.251047 10.571926 4.851564 3.494553 41 H 10.218590 8.838956 8.129029 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998211 43 H 3.981588 3.228274 2.077854 4.570559 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786507 2.563318 1.569671 0.000000 16 C 4.349477 3.974873 3.590000 2.570494 1.398616 17 C 4.852370 4.977796 4.738030 3.845556 2.404651 18 C 5.263289 5.746327 5.127820 4.377002 2.807340 19 C 5.082882 5.567541 4.436907 3.847904 2.401389 20 C 4.553318 4.669786 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649272 4.742800 5.854503 24 C 9.038711 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011557 6.164719 7.039641 26 C 11.508791 10.011497 8.130571 7.303069 8.254299 27 C 12.773660 11.333843 9.365191 8.560966 9.447637 28 C 13.039953 11.775558 9.625854 8.842439 9.595825 29 C 12.078745 10.970454 8.706345 7.933860 8.578616 30 C 10.736491 9.600636 7.366321 6.560864 7.248896 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853910 3.382666 4.179275 34 H 4.478512 3.729190 3.815794 2.793323 2.177989 35 H 6.068284 6.714525 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672158 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480679 9.845227 8.172889 7.352311 8.397540 39 H 13.641138 12.118591 10.245657 9.450735 10.382700 40 H 12.469255 11.511252 9.158711 8.425349 8.946053 41 H 10.031259 9.057147 6.730564 5.944529 6.506393 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669099 6.088614 5.470654 4.288917 23 C 6.442496 7.632135 8.228899 7.774985 6.664255 24 C 6.548164 7.632992 7.998587 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413622 7.413068 26 C 8.978862 10.009546 10.345628 9.736241 8.728360 27 C 10.202260 11.169833 11.413858 10.762473 9.809606 28 C 10.435854 11.302314 11.375266 10.634156 9.760377 29 C 9.489365 10.292305 10.251321 9.441758 8.608132 30 C 8.164101 9.024955 9.053550 8.260671 7.359591 31 C 11.794872 12.613096 12.623883 11.864683 11.042347 32 H 5.006686 5.250509 5.514677 5.408580 5.112416 33 H 4.300691 5.445792 6.360833 6.231848 5.252542 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870248 4.860889 3.898345 2.685682 37 H 7.298221 8.491861 9.167372 8.784961 7.691971 38 H 9.027738 10.126646 10.601098 10.077152 9.028339 39 H 11.087261 12.078713 12.382746 11.772470 10.809135 40 H 9.901427 10.606608 10.424719 9.554261 8.809720 41 H 7.492134 8.285491 8.201130 7.337165 6.473081 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456111 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798116 29 C 6.472065 5.546778 4.968495 3.758872 2.422725 30 C 5.106520 4.161944 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293825 6.643469 7.240344 8.685826 34 H 3.877742 4.602081 6.253336 6.588728 7.958012 35 H 6.017130 7.071349 9.156687 8.892017 9.919582 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218789 4.854340 2.718670 2.747686 2.166441 39 H 8.166395 6.883478 5.063477 4.656518 3.406753 40 H 6.950462 6.186648 5.913621 4.627111 3.406978 41 H 4.470585 3.766928 4.062402 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929365 7.120867 43 H 2.774187 3.498324 5.239634 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514307 13.762598 13.980085 12.975144 11.647380 33 H 9.541219 10.892279 11.450229 10.754912 9.385345 34 H 8.971564 10.251246 10.625564 9.791829 8.445680 35 H 11.171014 12.191453 12.097577 10.956760 9.815658 36 H 6.257591 7.326762 7.313276 6.217126 4.919637 37 H 2.892041 4.225764 5.273536 5.307092 4.315971 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324153 9.472592 9.582961 8.562403 7.277350 43 H 7.728071 8.977319 9.336688 8.525117 7.200916 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012120 5.209477 3.830231 0.000000 35 H 13.301380 6.175069 7.350077 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513848 5.832922 37 H 6.606122 10.719553 7.255994 7.000369 10.079060 38 H 4.579980 12.516309 9.271168 8.890902 11.457005 39 H 2.671917 14.649298 11.611414 11.068561 13.161873 40 H 2.675443 13.315225 11.382899 10.304669 11.070480 41 H 4.598915 10.896477 8.953165 7.887396 8.949870 42 H 10.904929 4.580618 3.836627 4.519504 6.150282 43 H 10.710535 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615572 2.222863 0.000000 39 H 8.329435 4.670697 2.453709 0.000000 40 H 6.537859 6.331846 4.959729 4.303583 0.000000 41 H 4.106017 4.796384 4.300207 4.959094 2.481745 42 H 2.686454 7.100298 8.496064 10.405585 8.899045 43 H 3.321997 6.072245 7.688431 9.799442 9.056352 41 42 43 41 H 0.000000 42 H 6.536841 0.000000 43 H 6.686770 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437481830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1962. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1962. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000401 -0.000000049 -0.000000063 2 9 -0.000000776 -0.000000183 0.000000415 3 9 -0.000000583 0.000000135 -0.000000075 4 8 -0.000000156 0.000000024 -0.000000106 5 1 0.000000002 -0.000000006 0.000000045 6 7 -0.000000631 0.000000390 -0.000000447 7 7 -0.000000753 0.000000363 -0.000000441 8 7 -0.000000492 0.000000344 -0.000000340 9 7 0.000000281 -0.000000085 -0.000000006 10 7 0.000001174 -0.000000396 0.000000380 11 6 -0.000000790 0.000000499 -0.000000466 12 6 -0.000000408 0.000000373 -0.000000481 13 6 -0.000000295 0.000000274 -0.000000346 14 6 -0.000000163 0.000000168 -0.000000106 15 6 -0.000000488 0.000000054 0.000000061 16 6 -0.000000592 -0.000000041 0.000000087 17 6 -0.000000788 -0.000000210 0.000000229 18 6 -0.000000907 -0.000000146 0.000000295 19 6 -0.000000821 -0.000000040 0.000000199 20 6 -0.000000765 0.000000026 0.000000018 21 6 -0.000000115 0.000000015 -0.000000065 22 6 0.000000152 0.000000082 0.000000003 23 6 0.000000612 -0.000000076 0.000000057 24 6 0.000000496 -0.000000097 0.000000061 25 6 0.000000674 -0.000000172 0.000000153 26 6 0.000000938 -0.000000210 0.000000154 27 6 0.000001086 -0.000000252 0.000000237 28 6 0.000000930 -0.000000287 0.000000261 29 6 0.000000642 -0.000000248 0.000000222 30 6 0.000000519 -0.000000170 0.000000196 31 6 0.000001090 -0.000000359 0.000000274 32 1 -0.000001012 0.000000469 -0.000000481 33 1 -0.000000226 0.000000377 -0.000000433 34 1 -0.000000411 -0.000000044 0.000000137 35 1 -0.000001091 -0.000000221 0.000000416 36 1 -0.000000189 0.000000053 -0.000000063 37 1 0.000000811 -0.000000129 0.000000056 38 1 0.000001051 -0.000000181 0.000000117 39 1 0.000001283 -0.000000283 0.000000211 40 1 0.000000556 -0.000000283 0.000000271 41 1 0.000000311 -0.000000169 0.000000167 42 1 -0.000000404 0.000000319 -0.000000363 43 1 -0.000000156 0.000000369 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= 5.91D-12 DEPred=-7.48D-12 R=-7.90D-01 Trust test=-7.90D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00345 0.00415 0.00485 0.00872 Eigenvalues --- 0.01238 0.01507 0.01532 0.01708 0.01787 Eigenvalues --- 0.01817 0.01877 0.01943 0.02020 0.02059 Eigenvalues --- 0.02064 0.02086 0.02127 0.02132 0.02163 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02282 Eigenvalues --- 0.02290 0.02322 0.02397 0.02482 0.02507 Eigenvalues --- 0.02556 0.03473 0.04613 0.04735 0.04954 Eigenvalues --- 0.05512 0.06167 0.06407 0.07235 0.07406 Eigenvalues --- 0.07860 0.08222 0.09466 0.12625 0.12891 Eigenvalues --- 0.15495 0.15566 0.15801 0.15909 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16028 0.16112 Eigenvalues --- 0.16230 0.16616 0.19078 0.20547 0.22041 Eigenvalues --- 0.22565 0.22916 0.23200 0.23310 0.23682 Eigenvalues --- 0.23889 0.24348 0.24523 0.24753 0.24903 Eigenvalues --- 0.25074 0.25146 0.25522 0.25830 0.26076 Eigenvalues --- 0.27125 0.28426 0.31876 0.33483 0.34065 Eigenvalues --- 0.34443 0.34624 0.34956 0.35210 0.35322 Eigenvalues --- 0.35358 0.35389 0.35456 0.35561 0.35695 Eigenvalues --- 0.35858 0.35930 0.36383 0.36590 0.39620 Eigenvalues --- 0.40287 0.40732 0.41071 0.41736 0.42397 Eigenvalues --- 0.43235 0.43760 0.44538 0.45350 0.45598 Eigenvalues --- 0.46172 0.46486 0.46671 0.46970 0.48978 Eigenvalues --- 0.49420 0.50735 0.51567 0.52088 0.52142 Eigenvalues --- 0.53185 0.54019 0.54696 0.55957 0.56750 Eigenvalues --- 0.59868 0.65805 1.26354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.45014128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.37725 0.62275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 -0.00000 0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 -0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 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0.00000 0.00000 2.61843 R32 2.05018 -0.00000 -0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 -0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R35 2.78144 0.00000 -0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 -0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 0.00000 2.05019 R40 2.64882 -0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 -0.00000 0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 A1 1.55383 -0.00000 -0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A5 1.91508 -0.00000 -0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 -0.00000 0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 -0.00000 0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 -0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 -0.00000 0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 -0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 -0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 -0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 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0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 0.00000 2.07013 A61 2.09065 -0.00000 -0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A65 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 -0.00000 0.00000 -0.00000 2.09625 A67 2.09079 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 -0.00000 0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 -0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 -0.00000 -0.00000 -0.00000 3.08540 D3 -0.00146 0.00000 -0.00000 0.00000 -0.00000 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D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 -0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 -0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 -0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 -0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12467 -0.00000 -0.00000 0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 -0.00000 0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 -0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 0.00000 0.07058 D62 -3.13615 0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 -0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 -0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 -0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 -0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 -0.00000 0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 -0.00000 0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 -0.00000 0.00000 0.00792 D76 3.13774 -0.00000 -0.00000 0.00000 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D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.254074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185018 5.343645 7.723418 2 9 0 -0.334117 7.422709 1.451700 3 9 0 2.955961 10.171521 4.811724 4 8 0 2.720122 5.928160 5.038283 5 1 0 1.770440 5.750528 5.006994 6 7 0 5.167102 6.083878 1.617365 7 7 0 4.921044 8.146133 2.518986 8 7 0 4.750318 7.190795 3.460535 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100249 9.168820 15.948855 11 6 0 5.168074 7.431325 1.436419 12 6 0 4.896397 5.971336 2.903401 13 6 0 4.418110 7.541570 4.817749 14 6 0 2.919274 7.320714 5.137350 15 6 0 2.016691 8.106829 4.121853 16 6 0 1.203528 7.406193 3.225191 17 6 0 0.442692 8.112281 2.303931 18 6 0 0.410092 9.510518 2.297119 19 6 0 1.250241 10.170817 3.163115 20 6 0 2.055328 9.499669 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204850 7.114839 7.599079 23 6 0 1.744937 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085445 6.428452 12.149890 27 6 0 0.734270 6.901976 13.404183 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736425 9.169573 12.537557 30 6 0 1.087124 8.685721 11.287549 31 6 0 0.194524 8.770005 14.897420 32 1 0 5.362264 7.900688 0.481600 33 1 0 4.796895 5.055715 3.467991 34 1 0 1.194182 6.323785 3.179584 35 1 0 -0.316577 10.017954 1.664578 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578746 4.609837 9.955990 38 1 0 1.225314 5.360692 12.018136 39 1 0 0.598294 6.214081 14.231565 40 1 0 0.599367 10.233989 12.694957 41 1 0 1.227929 9.367157 10.456080 42 1 0 4.677159 8.589133 4.958065 43 1 0 5.001283 6.923788 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664214 5.639317 4.208876 4.810199 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592304 11.725909 11.615013 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565800 5.618914 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604335 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756603 7.090988 6.362629 6.286633 26 C 4.688232 10.837664 8.447371 7.314193 7.207619 27 C 6.066643 12.011430 9.458128 8.653335 8.538868 28 C 6.771053 12.215348 9.308769 9.142209 9.043040 29 C 6.317601 11.273589 8.100539 8.407194 8.334772 30 C 5.007782 10.017936 6.901917 7.023116 6.966179 31 C 8.195628 13.523389 10.550405 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624513 6.164705 33 H 5.001347 5.999614 5.600548 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636851 37 H 2.427018 9.159379 7.700164 5.217716 5.082370 38 H 4.400673 10.878111 8.835813 7.160644 7.043099 39 H 6.755097 12.870707 10.485863 9.439297 9.310291 40 H 7.151640 11.626930 8.228171 9.036726 8.976503 41 H 4.957026 9.343432 5.957504 6.588313 6.562535 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917388 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061809 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187084 4.483641 4.554395 6.619286 13.696533 18 C 5.901955 4.717993 5.056897 6.860352 13.665544 19 C 5.868067 4.241349 4.606466 6.137780 12.895851 20 C 5.216099 3.514284 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479318 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014009 1.343305 6.862383 25 C 10.305275 9.342758 8.376039 2.437985 5.390761 26 C 11.301006 10.507929 9.461361 3.719365 4.831937 27 C 12.619365 11.728790 10.727916 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182077 10.905514 10.120238 4.214064 3.512404 30 C 10.813337 9.585291 8.770173 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275766 4.200814 3.671068 5.784935 13.146256 35 H 6.749067 5.627290 6.073855 7.770423 14.311128 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675360 3.343944 7.714777 38 H 11.146153 10.566502 9.434377 4.079138 5.631119 39 H 13.416743 12.633428 11.584833 5.824414 3.488199 40 H 12.680720 11.251063 10.571942 4.851566 3.494553 41 H 10.218605 8.838974 8.129048 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567544 4.436907 3.847904 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840186 7.194199 5.649270 4.742800 5.854504 24 C 9.038709 7.618481 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011556 6.164719 7.039641 26 C 11.508782 10.011487 8.130559 7.303067 8.254305 27 C 12.773653 11.333835 9.365181 8.560965 9.447641 28 C 13.039954 11.775558 9.625854 8.842439 9.595826 29 C 12.078753 10.970462 8.706356 7.933863 8.578611 30 C 10.736499 9.600645 7.366333 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816003 38 H 11.480662 9.845208 8.172867 7.352306 8.397549 39 H 13.641126 12.118577 10.245641 9.450732 10.382708 40 H 12.469269 11.511265 9.158729 8.425353 8.946045 41 H 10.031274 9.057163 6.730587 5.944533 6.506382 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442498 7.632138 8.228902 7.774987 6.664256 24 C 6.548165 7.632994 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090263 8.413624 7.413069 26 C 8.978873 10.009562 10.345643 9.736251 8.728365 27 C 10.202270 11.169846 11.413871 10.762482 9.809611 28 C 10.435854 11.302313 11.375266 10.634158 9.760379 29 C 9.489354 10.292290 10.251307 9.441751 8.608129 30 C 8.164089 9.024939 9.053535 8.260663 7.359588 31 C 11.794872 12.613095 12.623883 11.864684 11.042348 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300696 5.445798 6.360838 6.231851 5.252545 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491863 9.167374 8.784963 7.691972 38 H 9.027758 10.126674 10.601124 10.077168 9.028346 39 H 11.087276 12.078735 12.382767 11.772484 10.809142 40 H 9.901409 10.606583 10.424695 9.554247 8.809714 41 H 7.492111 8.285460 8.201101 7.337146 6.473072 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663704 5.293825 6.643467 7.240342 8.685825 34 H 3.877741 4.602081 6.253338 6.588729 7.958012 35 H 6.017130 7.071349 9.156690 8.892019 9.919583 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854337 2.718672 2.747686 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406978 41 H 4.470591 3.766930 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929363 7.120866 43 H 2.774187 3.498323 5.239631 5.405989 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514298 13.762591 13.980086 12.975152 11.647388 33 H 9.541208 10.892269 11.450228 10.754919 9.385353 34 H 8.971575 10.251256 10.625563 9.791818 8.445667 35 H 11.171032 12.191469 12.097577 10.956743 9.815640 36 H 6.257589 7.326760 7.313277 6.217131 4.919643 37 H 2.892042 4.225764 5.273534 5.307088 4.315968 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324140 9.472581 9.582962 8.562417 7.277365 43 H 7.728052 8.977304 9.336688 8.525131 7.200932 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830238 0.000000 35 H 13.301380 6.175070 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255993 7.000370 10.079062 38 H 4.579980 12.516294 9.271148 8.890923 11.457036 39 H 2.671917 14.649287 11.611400 11.068577 13.161899 40 H 2.675443 13.315239 11.382911 10.304650 11.070450 41 H 4.598915 10.896491 8.953181 7.887372 8.949834 42 H 10.904931 4.580619 3.836627 4.519504 6.150282 43 H 10.710535 5.131028 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615565 2.222869 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537867 6.331841 4.959730 4.303584 0.000000 41 H 4.106027 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496038 10.405567 8.899069 43 H 3.321997 6.072242 7.688397 9.799418 9.056377 41 42 43 41 H 0.000000 42 H 6.536871 0.000000 43 H 6.686801 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436796990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2628 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2461 2235. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000000004 -0.000000058 2 9 -0.000000808 -0.000000214 0.000000377 3 9 -0.000000641 0.000000108 -0.000000098 4 8 -0.000000094 0.000000094 -0.000000108 5 1 -0.000000067 -0.000000020 0.000000033 6 7 -0.000000625 0.000000423 -0.000000483 7 7 -0.000000732 0.000000379 -0.000000404 8 7 -0.000000474 0.000000355 -0.000000407 9 7 0.000000274 -0.000000051 0.000000006 10 7 0.000001184 -0.000000397 0.000000368 11 6 -0.000000812 0.000000445 -0.000000457 12 6 -0.000000419 0.000000388 -0.000000424 13 6 -0.000000309 0.000000300 -0.000000344 14 6 -0.000000238 0.000000121 -0.000000102 15 6 -0.000000495 0.000000043 0.000000016 16 6 -0.000000531 -0.000000055 0.000000149 17 6 -0.000000759 -0.000000138 0.000000269 18 6 -0.000000920 -0.000000131 0.000000301 19 6 -0.000000867 -0.000000085 0.000000181 20 6 -0.000000653 0.000000038 0.000000051 21 6 -0.000000100 0.000000057 -0.000000051 22 6 0.000000164 0.000000008 -0.000000022 23 6 0.000000620 -0.000000107 0.000000033 24 6 0.000000516 -0.000000086 0.000000083 25 6 0.000000662 -0.000000155 0.000000135 26 6 0.000000925 -0.000000209 0.000000173 27 6 0.000001056 -0.000000220 0.000000222 28 6 0.000000930 -0.000000278 0.000000266 29 6 0.000000663 -0.000000274 0.000000272 30 6 0.000000531 -0.000000171 0.000000192 31 6 0.000001088 -0.000000370 0.000000259 32 1 -0.000001011 0.000000470 -0.000000483 33 1 -0.000000222 0.000000361 -0.000000438 34 1 -0.000000416 -0.000000059 0.000000128 35 1 -0.000001082 -0.000000218 0.000000412 36 1 -0.000000202 0.000000040 -0.000000045 37 1 0.000000809 -0.000000135 0.000000062 38 1 0.000001039 -0.000000197 0.000000105 39 1 0.000001274 -0.000000290 0.000000208 40 1 0.000000568 -0.000000278 0.000000269 41 1 0.000000330 -0.000000163 0.000000163 42 1 -0.000000415 0.000000317 -0.000000368 43 1 -0.000000135 0.000000357 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000448 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 0.000000009 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -2.59D-11 DEPred=-1.25D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00073 0.00338 0.00416 0.00484 0.00879 Eigenvalues --- 0.01244 0.01507 0.01532 0.01708 0.01787 Eigenvalues --- 0.01818 0.01872 0.01963 0.02021 0.02060 Eigenvalues --- 0.02064 0.02076 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02261 Eigenvalues --- 0.02289 0.02321 0.02398 0.02482 0.02507 Eigenvalues --- 0.02559 0.03467 0.04615 0.04735 0.04956 Eigenvalues --- 0.05515 0.06173 0.06418 0.07233 0.07411 Eigenvalues --- 0.07850 0.08229 0.09475 0.12609 0.12837 Eigenvalues --- 0.15496 0.15573 0.15818 0.15913 0.15975 Eigenvalues --- 0.15992 0.16003 0.16007 0.16031 0.16113 Eigenvalues --- 0.16225 0.16588 0.19065 0.20607 0.22042 Eigenvalues --- 0.22558 0.22927 0.23208 0.23313 0.23683 Eigenvalues --- 0.23892 0.24347 0.24528 0.24762 0.24907 Eigenvalues --- 0.25074 0.25145 0.25523 0.25831 0.26074 Eigenvalues --- 0.27146 0.28423 0.31871 0.33487 0.34102 Eigenvalues --- 0.34448 0.34619 0.34957 0.35212 0.35322 Eigenvalues --- 0.35359 0.35393 0.35455 0.35560 0.35698 Eigenvalues --- 0.35858 0.35933 0.36408 0.36579 0.39647 Eigenvalues --- 0.40301 0.40774 0.41088 0.41747 0.42396 Eigenvalues --- 0.43221 0.43753 0.44564 0.45355 0.45594 Eigenvalues --- 0.46169 0.46476 0.46674 0.46945 0.48962 Eigenvalues --- 0.49423 0.50696 0.51582 0.52107 0.52141 Eigenvalues --- 0.53220 0.54063 0.54721 0.55963 0.56765 Eigenvalues --- 0.59891 0.65929 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.55087794D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.28904486D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89544 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 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D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D78 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06463 -0.00000 0.00000 -0.00001 -0.00001 -3.06464 D80 0.07640 -0.00000 0.00000 -0.00001 -0.00001 0.07639 D81 0.08931 -0.00000 0.00000 -0.00001 -0.00001 0.08931 D82 -3.05284 -0.00000 0.00000 -0.00001 -0.00001 -3.05285 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13343 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.550219D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185021 5.343645 7.723419 2 9 0 -0.334117 7.422704 1.451702 3 9 0 2.955959 10.171521 4.811724 4 8 0 2.720124 5.928159 5.038284 5 1 0 1.770442 5.750526 5.006995 6 7 0 5.167102 6.083881 1.617364 7 7 0 4.921043 8.146136 2.518985 8 7 0 4.750318 7.190797 3.460535 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100250 9.168821 15.948854 11 6 0 5.168073 7.431328 1.436419 12 6 0 4.896399 5.971339 2.903401 13 6 0 4.418110 7.541572 4.817748 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016691 8.106828 4.121853 16 6 0 1.203528 7.406191 3.225192 17 6 0 0.442691 8.112277 2.303931 18 6 0 0.410090 9.510515 2.297119 19 6 0 1.250238 10.170814 3.163115 20 6 0 2.055326 9.499668 4.037473 21 6 0 2.567859 7.838285 6.474456 22 6 0 2.204851 7.114838 7.599079 23 6 0 1.744939 5.491776 9.352806 24 6 0 1.633886 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085435 6.428451 12.149888 27 6 0 0.734260 6.901976 13.404181 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736434 9.169574 12.537559 30 6 0 1.087134 8.685722 11.287551 31 6 0 0.194524 8.770005 14.897420 32 1 0 5.362263 7.900691 0.481599 33 1 0 4.796898 5.055717 3.467990 34 1 0 1.194184 6.323783 3.179585 35 1 0 -0.316580 10.017950 1.664579 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578749 4.609836 9.955991 38 1 0 1.225295 5.360691 12.018132 39 1 0 0.598275 6.214080 14.231561 40 1 0 0.599384 10.233991 12.694960 41 1 0 1.227946 9.367158 10.456084 42 1 0 4.677158 8.589135 4.958064 43 1 0 5.001284 6.923790 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664213 5.639317 4.208876 4.810199 7 N 6.513517 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592303 11.725909 11.615013 11 C 7.265218 5.502218 4.877991 4.607104 5.207495 12 C 5.565801 5.618913 5.004851 3.048895 3.774317 13 C 4.273229 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175375 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706098 3.604335 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395142 6.632346 4.444831 4.353583 24 C 2.561577 8.533298 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286633 26 C 4.688233 10.837659 8.447371 7.314193 7.207617 27 C 6.066643 12.011426 9.458128 8.653335 8.538867 28 C 6.771053 12.215347 9.308769 9.142209 9.043040 29 C 6.317601 11.273591 8.100538 8.407194 8.334774 30 C 5.007782 10.017939 6.901916 7.023116 6.966181 31 C 8.195628 13.523388 10.550404 10.566802 10.460463 32 H 8.311276 5.798130 5.449491 5.624514 6.164705 33 H 5.001347 5.999613 5.600547 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217716 5.082370 38 H 4.400674 10.878103 8.835814 7.160644 7.043096 39 H 6.755097 12.870700 10.485864 9.439297 9.310289 40 H 7.151640 11.626935 8.228169 9.036726 8.976505 41 H 4.957027 9.343438 5.957502 6.588313 6.562538 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917389 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187083 4.483641 4.554394 6.619285 13.696532 18 C 5.901954 4.717993 5.056897 6.860351 13.665543 19 C 5.868066 4.241348 4.606465 6.137780 12.895850 20 C 5.216098 3.514283 3.595375 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989642 6.829191 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390761 26 C 11.301008 10.507931 9.461364 3.719365 4.831937 27 C 12.619367 11.728792 10.727919 4.859967 3.508612 28 C 13.029111 11.914295 11.030204 5.061412 2.592648 29 C 12.182076 10.905512 10.120236 4.214064 3.512404 30 C 10.813336 9.585289 8.770171 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275765 4.200814 3.671068 5.784935 13.146255 35 H 6.749067 5.627290 6.073854 7.770423 14.311126 36 H 6.292050 4.771854 4.192077 2.556544 9.723479 37 H 9.196835 8.887373 7.675361 3.343944 7.714778 38 H 11.146157 10.566506 9.434381 4.079139 5.631119 39 H 13.416746 12.633431 11.584837 5.824414 3.488199 40 H 12.680718 11.251059 10.571939 4.851566 3.494553 41 H 10.218602 8.838970 8.129044 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195124 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746330 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553318 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649271 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767733 25 C 10.400502 9.042900 7.011557 6.164720 7.039641 26 C 11.508785 10.011489 8.130562 7.303067 8.254303 27 C 12.773654 11.333837 9.365183 8.560965 9.447640 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078751 10.970461 8.706354 7.933862 8.578612 30 C 10.736498 9.600643 7.366331 6.560866 7.248891 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665773 7.911985 6.561904 5.689039 6.816003 38 H 11.480666 9.845213 8.172872 7.352307 8.397547 39 H 13.641129 12.118580 10.245645 9.450733 10.382706 40 H 12.469266 11.511263 9.158726 8.425352 8.946046 41 H 10.031271 9.057160 6.730582 5.944532 6.506384 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442497 7.632137 8.228901 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978870 10.009558 10.345639 9.736248 8.728364 27 C 10.202267 11.169842 11.413868 10.762480 9.809609 28 C 10.435853 11.302312 11.375265 10.634157 9.760378 29 C 9.489355 10.292293 10.251309 9.441752 8.608129 30 C 8.164091 9.024941 9.053537 8.260664 7.359588 31 C 11.794871 12.613094 12.623882 11.864683 11.042347 32 H 5.006687 5.250510 5.514677 5.408580 5.112416 33 H 4.300696 5.445797 6.360837 6.231851 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491863 9.167373 8.784962 7.691972 38 H 9.027754 10.126667 10.601118 10.077164 9.028344 39 H 11.087272 12.078729 12.382762 11.772481 10.809140 40 H 9.901412 10.606588 10.424699 9.554249 8.809715 41 H 7.492115 8.285466 8.201106 7.337149 6.473074 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293825 6.643468 7.240343 8.685826 34 H 3.877741 4.602080 6.253337 6.588728 7.958012 35 H 6.017129 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718672 2.747686 2.166441 39 H 8.166393 6.883477 5.063478 4.656517 3.406753 40 H 6.950465 6.186650 5.913620 4.627111 3.406978 41 H 4.470590 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929364 7.120867 43 H 2.774187 3.498324 5.239632 5.405990 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514300 13.762593 13.980086 12.975150 11.647386 33 H 9.541211 10.892272 11.450229 10.754918 9.385351 34 H 8.971572 10.251253 10.625562 9.791819 8.445669 35 H 11.171027 12.191465 12.097576 10.956745 9.815643 36 H 6.257589 7.326761 7.313277 6.217130 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315969 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324143 9.472583 9.582962 8.562414 7.277362 43 H 7.728057 8.977308 9.336689 8.525129 7.200929 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830237 0.000000 35 H 13.301379 6.175070 7.350081 4.269019 0.000000 36 H 8.629440 6.802323 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255994 7.000369 10.079061 38 H 4.579980 12.516297 9.271153 8.890918 11.457029 39 H 2.671917 14.649290 11.611404 11.068573 13.161893 40 H 2.675443 13.315236 11.382909 10.304653 11.070455 41 H 4.598915 10.896488 8.953178 7.887376 8.949841 42 H 10.904931 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615567 2.222867 0.000000 39 H 8.329433 4.670699 2.453710 0.000000 40 H 6.537865 6.331842 4.959730 4.303583 0.000000 41 H 4.106025 4.796381 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496044 10.405571 8.899064 43 H 3.321997 6.072243 7.688404 9.799424 9.056372 41 42 43 41 H 0.000000 42 H 6.536865 0.000000 43 H 6.686795 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437079354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2677 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2934 852. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000387 -0.000000025 -0.000000027 2 9 -0.000000799 -0.000000209 0.000000386 3 9 -0.000000579 0.000000159 -0.000000048 4 8 -0.000000087 0.000000092 -0.000000105 5 1 -0.000000070 -0.000000020 0.000000034 6 7 -0.000000624 0.000000432 -0.000000485 7 7 -0.000000731 0.000000380 -0.000000415 8 7 -0.000000479 0.000000366 -0.000000392 9 7 0.000000259 -0.000000072 0.000000072 10 7 0.000001184 -0.000000398 0.000000366 11 6 -0.000000810 0.000000438 -0.000000455 12 6 -0.000000414 0.000000379 -0.000000442 13 6 -0.000000319 0.000000288 -0.000000344 14 6 -0.000000230 0.000000130 -0.000000140 15 6 -0.000000484 -0.000000033 0.000000036 16 6 -0.000000546 -0.000000044 0.000000130 17 6 -0.000000749 -0.000000116 0.000000278 18 6 -0.000000929 -0.000000168 0.000000293 19 6 -0.000000907 -0.000000024 0.000000134 20 6 -0.000000691 -0.000000004 0.000000032 21 6 -0.000000089 0.000000042 -0.000000076 22 6 0.000000151 -0.000000003 0.000000013 23 6 0.000000614 -0.000000074 0.000000040 24 6 0.000000518 -0.000000099 0.000000053 25 6 0.000000667 -0.000000179 0.000000137 26 6 0.000000940 -0.000000202 0.000000123 27 6 0.000001079 -0.000000306 0.000000194 28 6 0.000000936 -0.000000296 0.000000247 29 6 0.000000667 -0.000000221 0.000000205 30 6 0.000000539 -0.000000207 0.000000158 31 6 0.000001055 -0.000000324 0.000000374 32 1 -0.000001012 0.000000469 -0.000000479 33 1 -0.000000224 0.000000357 -0.000000432 34 1 -0.000000416 -0.000000054 0.000000132 35 1 -0.000001073 -0.000000221 0.000000420 36 1 -0.000000202 0.000000068 -0.000000043 37 1 0.000000817 -0.000000099 0.000000034 38 1 0.000001041 -0.000000172 0.000000115 39 1 0.000001276 -0.000000291 0.000000227 40 1 0.000000557 -0.000000257 0.000000280 41 1 0.000000321 -0.000000162 0.000000170 42 1 -0.000000410 0.000000331 -0.000000365 43 1 -0.000000133 0.000000354 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000012 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 Trust test= 0.00D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00073 0.00344 0.00416 0.00483 0.00873 Eigenvalues --- 0.01241 0.01505 0.01532 0.01708 0.01787 Eigenvalues --- 0.01818 0.01874 0.01947 0.02020 0.02059 Eigenvalues --- 0.02064 0.02079 0.02127 0.02132 0.02163 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02271 Eigenvalues --- 0.02289 0.02322 0.02399 0.02482 0.02507 Eigenvalues --- 0.02556 0.03472 0.04614 0.04734 0.04955 Eigenvalues --- 0.05514 0.06184 0.06408 0.07237 0.07408 Eigenvalues --- 0.07853 0.08221 0.09468 0.12610 0.12856 Eigenvalues --- 0.15500 0.15579 0.15803 0.15910 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16031 0.16113 Eigenvalues --- 0.16229 0.16607 0.19064 0.20603 0.22040 Eigenvalues --- 0.22564 0.22917 0.23189 0.23310 0.23683 Eigenvalues --- 0.23891 0.24347 0.24533 0.24760 0.24906 Eigenvalues --- 0.25073 0.25146 0.25525 0.25830 0.26081 Eigenvalues --- 0.27129 0.28428 0.31864 0.33516 0.34125 Eigenvalues --- 0.34455 0.34615 0.34958 0.35213 0.35323 Eigenvalues --- 0.35359 0.35393 0.35456 0.35561 0.35696 Eigenvalues --- 0.35861 0.35935 0.36448 0.36570 0.39646 Eigenvalues --- 0.40316 0.40772 0.41074 0.41741 0.42397 Eigenvalues --- 0.43250 0.43729 0.44554 0.45347 0.45602 Eigenvalues --- 0.46184 0.46476 0.46669 0.46951 0.48938 Eigenvalues --- 0.49491 0.50687 0.51580 0.52132 0.52251 Eigenvalues --- 0.53199 0.54054 0.54709 0.55960 0.56772 Eigenvalues --- 0.59905 0.66097 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.82592850D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.28539904D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06464 0.00000 0.00000 0.00004 0.00004 -3.06460 D80 0.07639 0.00000 0.00000 0.00004 0.00004 0.07643 D81 0.08931 0.00000 0.00000 0.00004 0.00004 0.08934 D82 -3.05285 0.00000 0.00000 0.00004 0.00004 -3.05281 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.212905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185010 5.343645 7.723416 2 9 0 -0.334114 7.422723 1.451696 3 9 0 2.955969 10.171521 4.811726 4 8 0 2.720114 5.928160 5.038282 5 1 0 1.770431 5.750531 5.006992 6 7 0 5.167099 6.083870 1.617367 7 7 0 4.921047 8.146126 2.518988 8 7 0 4.750317 7.190788 3.460537 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100248 9.168818 15.948856 11 6 0 5.168076 7.431317 1.436421 12 6 0 4.896393 5.971329 2.903403 13 6 0 4.418108 7.541564 4.817750 14 6 0 2.919271 7.320713 5.137349 15 6 0 2.016693 8.106832 4.121852 16 6 0 1.203528 7.406200 3.225189 17 6 0 0.442696 8.112291 2.303927 18 6 0 0.410101 9.510529 2.297117 19 6 0 1.250251 10.170824 3.163114 20 6 0 2.055334 9.499672 4.037473 21 6 0 2.567856 7.838285 6.474456 22 6 0 2.204846 7.114839 7.599078 23 6 0 1.744931 5.491776 9.352805 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085475 6.428455 12.149897 27 6 0 0.734301 6.901978 13.404191 28 6 0 0.556931 8.277910 13.604454 29 6 0 0.736395 9.169569 12.537551 30 6 0 1.087094 8.685718 11.287543 31 6 0 0.194525 8.770003 14.897422 32 1 0 5.362270 7.900679 0.481602 33 1 0 4.796887 5.055708 3.467992 34 1 0 1.194179 6.323793 3.179581 35 1 0 -0.316565 10.017968 1.664575 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578735 4.609837 9.955988 38 1 0 1.225371 5.360697 12.018149 39 1 0 0.598349 6.214084 14.231578 40 1 0 0.599314 10.233983 12.694946 41 1 0 1.227876 9.367152 10.456068 42 1 0 4.677161 8.589126 4.958067 43 1 0 5.001278 6.923779 5.505824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071282 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457069 4.581351 0.966658 0.000000 6 N 6.835541 5.664214 5.639319 4.208876 4.810200 7 N 6.513515 5.411021 3.635988 4.013767 4.674978 8 N 5.307059 5.471807 3.732314 2.864478 3.653160 9 N 2.602385 7.635494 4.766102 4.205658 4.230723 10 N 9.354796 14.603808 11.592305 11.725909 11.615013 11 C 7.265216 5.502218 4.877993 4.607103 5.207495 12 C 5.565798 5.618914 5.004853 3.048895 3.774317 13 C 4.273227 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330239 1.343591 4.104391 4.175375 3.827185 18 C 7.068094 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658185 4.204381 2.869040 2.961244 23 C 1.694261 8.395148 6.632346 4.444831 4.353584 24 C 2.561577 8.533304 6.093214 4.903706 4.851043 25 C 3.994579 9.756608 7.090989 6.362629 6.286634 26 C 4.688232 10.837681 8.447369 7.314193 7.207624 27 C 6.066643 12.011446 9.458127 8.653335 8.538872 28 C 6.771052 12.215353 9.308770 9.142209 9.043040 29 C 6.317600 11.273582 8.100542 8.407194 8.334768 30 C 5.007781 10.017928 6.901920 7.023115 6.966175 31 C 8.195627 13.523393 10.550406 10.566802 10.460463 32 H 8.311274 5.798130 5.449494 5.624513 6.164705 33 H 5.001344 5.999615 5.600548 2.745900 3.465651 34 H 4.752776 2.555174 4.535727 2.437165 2.000032 35 H 8.050884 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159384 7.700164 5.217716 5.082371 38 H 4.400673 10.878137 8.835809 7.160643 7.043109 39 H 6.755096 12.870730 10.485861 9.439298 9.310298 40 H 7.151639 11.626915 8.228175 9.036726 8.976497 41 H 4.957026 9.343412 5.957509 6.588312 6.562526 42 H 4.938737 6.226396 2.342624 3.304120 4.063138 43 H 3.917385 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374306 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330883 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061811 16 C 4.477002 3.855666 3.561110 5.577347 12.911172 17 C 5.187084 4.483640 4.554395 6.619288 13.696537 18 C 5.901955 4.717993 5.056898 6.860354 13.665549 19 C 5.868068 4.241349 4.606466 6.137782 12.895855 20 C 5.216100 3.514285 3.595376 5.044398 12.109378 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479316 7.989640 6.829188 2.306809 7.773880 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376037 2.437985 5.390760 26 C 11.300999 10.507922 9.461353 3.719364 4.831937 27 C 12.619358 11.728785 10.727910 4.859966 3.508612 28 C 13.029110 11.914295 11.030202 5.061412 2.592648 29 C 12.182081 10.905519 10.120243 4.214065 3.512404 30 C 10.813341 9.585296 8.770179 2.828965 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594449 14.023964 34 H 4.275765 4.200813 3.671067 5.784937 13.146258 35 H 6.749068 5.627290 6.073855 7.770426 14.311133 36 H 6.292051 4.771855 4.192078 2.556544 9.723481 37 H 9.196833 8.887371 7.675358 3.343944 7.714775 38 H 11.146141 10.566489 9.434362 4.079136 5.631120 39 H 13.416734 12.633419 11.584823 5.824413 3.488199 40 H 12.680727 11.251073 10.571952 4.851568 3.494553 41 H 10.218613 8.838985 8.129060 2.462091 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570556 11.837343 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263292 5.746332 5.127820 4.377002 2.807340 19 C 5.082884 5.567545 4.436907 3.847904 2.401390 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194196 5.649268 4.742800 5.854506 24 C 9.038708 7.618479 5.694210 4.797865 5.767735 25 C 10.400501 9.042898 7.011555 6.164719 7.039643 26 C 11.508776 10.011479 8.130549 7.303065 8.254309 27 C 12.773647 11.333828 9.365173 8.560964 9.447646 28 C 13.039953 11.775556 9.625853 8.842440 9.595827 29 C 12.078757 10.970466 8.706362 7.933864 8.578610 30 C 10.736504 9.600649 7.366340 6.560868 7.248888 31 C 14.412731 13.183194 10.997613 10.236391 10.948652 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815794 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689039 6.816005 38 H 11.480651 9.845194 8.172851 7.352303 8.397556 39 H 13.641118 12.118566 10.245629 9.450731 10.382714 40 H 12.469278 11.511273 9.158740 8.425355 8.946042 41 H 10.031284 9.057173 6.730601 5.944536 6.506376 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669101 6.088616 5.470656 4.288918 23 C 6.442501 7.632142 8.228905 7.774989 6.664258 24 C 6.548168 7.632997 7.998593 7.380340 6.304191 25 C 7.851430 8.846644 9.090267 8.413627 7.413071 26 C 8.978883 10.009575 10.345656 9.736259 8.728369 27 C 10.202279 11.169858 11.413884 10.762491 9.809615 28 C 10.435857 11.302317 11.375271 10.634161 9.760381 29 C 9.489350 10.292285 10.251303 9.441748 8.608129 30 C 8.164084 9.024933 9.053529 8.260659 7.359587 31 C 11.794874 12.613099 12.623888 11.864688 11.042351 32 H 5.006686 5.250510 5.514678 5.408582 5.112418 33 H 4.300697 5.445799 6.360839 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298225 8.491867 9.167377 8.784965 7.691973 38 H 9.027774 10.126694 10.601143 10.077180 9.028352 39 H 11.087289 12.078753 12.382785 11.772496 10.809147 40 H 9.901400 10.606572 10.424684 9.554241 8.809712 41 H 7.492099 8.285444 8.201086 7.337136 6.473068 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736461 3.022577 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472070 5.546780 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612635 7.825940 9.878572 10.032360 11.374395 33 H 4.663704 5.293824 6.643464 7.240340 8.685822 34 H 3.877741 4.602082 6.253341 6.588731 7.958015 35 H 6.017130 7.071351 9.156694 8.892023 9.919588 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218781 4.854335 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950469 6.186652 5.913618 4.627111 3.406977 41 H 4.470595 3.766932 4.062398 2.666906 2.147770 42 H 2.704138 3.906508 6.124155 5.929361 7.120865 43 H 2.774187 3.498321 5.239627 5.405985 6.718520 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514293 13.762587 13.980086 12.975157 11.647393 33 H 9.541199 10.892261 11.450225 10.754922 9.385356 34 H 8.971585 10.251265 10.625565 9.791813 8.445662 35 H 11.171047 12.191484 12.097582 10.956738 9.815633 36 H 6.257587 7.326759 7.313278 6.217134 4.919646 37 H 2.892043 4.225764 5.273532 5.307086 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324129 9.472572 9.582962 8.562425 7.277374 43 H 7.728038 8.977292 9.336685 8.525138 7.200940 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012121 5.209476 3.830238 0.000000 35 H 13.301385 6.175070 7.350083 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606117 10.719551 7.255990 7.000373 10.079066 38 H 4.579980 12.516283 9.271134 8.890939 11.457060 39 H 2.671917 14.649279 11.611388 11.068590 13.161921 40 H 2.675443 13.315247 11.382918 10.304641 11.070437 41 H 4.598915 10.896501 8.953189 7.887360 8.949816 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710533 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615561 2.222873 0.000000 39 H 8.329430 4.670699 2.453711 0.000000 40 H 6.537872 6.331838 4.959730 4.303584 0.000000 41 H 4.106033 4.796377 4.300207 4.959094 2.481745 42 H 2.686456 7.100296 8.496020 10.405553 8.899083 43 H 3.321997 6.072239 7.688373 9.799400 9.056391 41 42 43 41 H 0.000000 42 H 6.536888 0.000000 43 H 6.686820 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436115378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000032 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1737 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2836 1270. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000002 -0.000000053 2 9 -0.000000814 -0.000000224 0.000000369 3 9 -0.000000642 0.000000111 -0.000000092 4 8 -0.000000087 0.000000104 -0.000000109 5 1 -0.000000076 -0.000000023 0.000000033 6 7 -0.000000625 0.000000440 -0.000000484 7 7 -0.000000734 0.000000385 -0.000000397 8 7 -0.000000473 0.000000363 -0.000000411 9 7 0.000000268 -0.000000037 0.000000003 10 7 0.000001187 -0.000000401 0.000000358 11 6 -0.000000811 0.000000426 -0.000000465 12 6 -0.000000422 0.000000382 -0.000000418 13 6 -0.000000314 0.000000298 -0.000000352 14 6 -0.000000226 0.000000099 -0.000000112 15 6 -0.000000485 0.000000052 0.000000031 16 6 -0.000000527 -0.000000078 0.000000159 17 6 -0.000000765 -0.000000128 0.000000261 18 6 -0.000000918 -0.000000100 0.000000309 19 6 -0.000000869 -0.000000115 0.000000187 20 6 -0.000000652 0.000000056 0.000000028 21 6 -0.000000102 0.000000076 -0.000000054 22 6 0.000000157 -0.000000016 -0.000000010 23 6 0.000000622 -0.000000100 0.000000034 24 6 0.000000527 -0.000000114 0.000000079 25 6 0.000000659 -0.000000154 0.000000129 26 6 0.000000923 -0.000000208 0.000000173 27 6 0.000001050 -0.000000233 0.000000215 28 6 0.000000932 -0.000000279 0.000000259 29 6 0.000000672 -0.000000271 0.000000269 30 6 0.000000534 -0.000000169 0.000000193 31 6 0.000001081 -0.000000359 0.000000286 32 1 -0.000001012 0.000000472 -0.000000480 33 1 -0.000000221 0.000000358 -0.000000439 34 1 -0.000000417 -0.000000068 0.000000126 35 1 -0.000001081 -0.000000222 0.000000413 36 1 -0.000000204 0.000000047 -0.000000041 37 1 0.000000811 -0.000000127 0.000000056 38 1 0.000001031 -0.000000198 0.000000105 39 1 0.000001268 -0.000000291 0.000000211 40 1 0.000000573 -0.000000274 0.000000273 41 1 0.000000337 -0.000000160 0.000000165 42 1 -0.000000418 0.000000320 -0.000000366 43 1 -0.000000133 0.000000356 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000013 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= -4.55D-12 DEPred=-2.21D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00072 0.00346 0.00416 0.00481 0.00876 Eigenvalues --- 0.01242 0.01504 0.01532 0.01707 0.01787 Eigenvalues --- 0.01818 0.01872 0.01957 0.02021 0.02060 Eigenvalues --- 0.02064 0.02077 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02259 Eigenvalues --- 0.02290 0.02323 0.02400 0.02483 0.02507 Eigenvalues --- 0.02558 0.03472 0.04617 0.04734 0.04956 Eigenvalues --- 0.05516 0.06174 0.06413 0.07235 0.07411 Eigenvalues --- 0.07845 0.08245 0.09472 0.12597 0.12818 Eigenvalues --- 0.15491 0.15573 0.15815 0.15910 0.15974 Eigenvalues --- 0.15992 0.16003 0.16007 0.16032 0.16114 Eigenvalues --- 0.16228 0.16591 0.19064 0.20597 0.22042 Eigenvalues --- 0.22560 0.22924 0.23194 0.23309 0.23684 Eigenvalues --- 0.23892 0.24347 0.24534 0.24765 0.24907 Eigenvalues --- 0.25073 0.25145 0.25523 0.25834 0.26079 Eigenvalues --- 0.27136 0.28434 0.31871 0.33510 0.34125 Eigenvalues --- 0.34453 0.34607 0.34958 0.35212 0.35323 Eigenvalues --- 0.35359 0.35395 0.35456 0.35561 0.35698 Eigenvalues --- 0.35860 0.35937 0.36435 0.36553 0.39612 Eigenvalues --- 0.40291 0.40757 0.41084 0.41744 0.42396 Eigenvalues --- 0.43232 0.43727 0.44554 0.45348 0.45603 Eigenvalues --- 0.46163 0.46469 0.46669 0.46943 0.48926 Eigenvalues --- 0.49451 0.50678 0.51574 0.52137 0.52222 Eigenvalues --- 0.53202 0.54078 0.54711 0.55965 0.56793 Eigenvalues --- 0.59894 0.66043 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.61716424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.22303825D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 -0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 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0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06460 -0.00000 0.00000 -0.00006 -0.00006 -3.06466 D80 0.07643 -0.00000 0.00000 -0.00006 -0.00006 0.07637 D81 0.08934 -0.00000 0.00000 -0.00006 -0.00006 0.08928 D82 -3.05281 -0.00000 0.00000 -0.00006 -0.00006 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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=-5.824809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185026 5.343645 7.723420 2 9 0 -0.334117 7.422691 1.451702 3 9 0 2.955950 10.171522 4.811723 4 8 0 2.720129 5.928159 5.038285 5 1 0 1.770448 5.750523 5.006995 6 7 0 5.167104 6.083888 1.617363 7 7 0 4.921041 8.146143 2.518985 8 7 0 4.750319 7.190803 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100248 9.168823 15.948854 11 6 0 5.168072 7.431336 1.436418 12 6 0 4.896401 5.971345 2.903400 13 6 0 4.418110 7.541577 4.817748 14 6 0 2.919276 7.320714 5.137350 15 6 0 2.016689 8.106824 4.121853 16 6 0 1.203529 7.406184 3.225193 17 6 0 0.442689 8.112267 2.303932 18 6 0 0.410082 9.510505 2.297119 19 6 0 1.250229 10.170808 3.163114 20 6 0 2.055319 9.499665 4.037472 21 6 0 2.567859 7.838285 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744943 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085409 6.428449 12.149882 27 6 0 0.734234 6.901974 13.404175 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736461 9.169577 12.537565 30 6 0 1.087160 8.685724 11.287557 31 6 0 0.194524 8.770007 14.897420 32 1 0 5.362261 7.900699 0.481598 33 1 0 4.796903 5.055724 3.467989 34 1 0 1.194189 6.323776 3.179586 35 1 0 -0.316589 10.017937 1.664578 36 1 0 2.580435 8.915162 6.605642 37 1 0 1.578756 4.609835 9.955992 38 1 0 1.225247 5.360686 12.018122 39 1 0 0.598229 6.214076 14.231550 40 1 0 0.599431 10.233996 12.694971 41 1 0 1.227991 9.367162 10.456094 42 1 0 4.677155 8.589142 4.958064 43 1 0 5.001287 6.923798 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664209 5.639316 4.208877 4.810199 7 N 6.513518 5.411022 3.635986 4.013768 4.674979 8 N 5.307063 5.471806 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354798 14.603804 11.592301 11.725909 11.615014 11 C 7.265219 5.502217 4.877991 4.607104 5.207495 12 C 5.565802 5.618910 5.004851 3.048895 3.774316 13 C 4.273231 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827183 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706097 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775663 6.658182 4.204381 2.869040 2.961244 23 C 1.694261 8.395140 6.632346 4.444831 4.353583 24 C 2.561577 8.533298 6.093213 4.903706 4.851043 25 C 3.994580 9.756601 7.090988 6.362629 6.286634 26 C 4.688233 10.837648 8.447372 7.314193 7.207614 27 C 6.066644 12.011416 9.458129 8.653335 8.538864 28 C 6.771054 12.215347 9.308767 9.142210 9.043041 29 C 6.317601 11.273601 8.100534 8.407195 8.334778 30 C 5.007782 10.017950 6.901913 7.023116 6.966186 31 C 8.195629 13.523389 10.550403 10.566803 10.460464 32 H 8.311277 5.798130 5.449491 5.624515 6.164705 33 H 5.001349 5.999609 5.600547 2.745899 3.465648 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808467 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878084 8.835817 7.160644 7.043090 39 H 6.755097 12.870685 10.485865 9.439297 9.310284 40 H 7.151641 11.626953 8.228164 9.036727 8.976512 41 H 4.957027 9.343459 5.957497 6.588313 6.562546 42 H 4.938740 6.226397 2.342625 3.304120 4.063138 43 H 3.917391 6.719472 3.900371 2.532502 3.473287 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504426 3.317528 2.957899 4.649028 12.061808 16 C 4.476998 3.855667 3.561109 5.577344 12.911169 17 C 5.187080 4.483641 4.554393 6.619285 13.696532 18 C 5.901951 4.717993 5.056896 6.860351 13.665543 19 C 5.868064 4.241349 4.606465 6.137779 12.895848 20 C 5.216097 3.514284 3.595375 5.044396 12.109374 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479321 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342758 8.376040 2.437984 5.390761 26 C 11.301014 10.507936 9.461370 3.719366 4.831937 27 C 12.619371 11.728797 10.727924 4.859968 3.508612 28 C 13.029112 11.914295 11.030204 5.061411 2.592648 29 C 12.182072 10.905506 10.120231 4.214063 3.512404 30 C 10.813332 9.585283 8.770166 2.828962 4.834357 31 C 14.432660 13.264796 12.411749 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275762 4.200815 3.671066 5.784935 13.146257 35 H 6.749064 5.627290 6.073853 7.770423 14.311126 36 H 6.292050 4.771854 4.192077 2.556544 9.723478 37 H 9.196836 8.887374 7.675362 3.343945 7.714779 38 H 11.146167 10.566516 9.434393 4.079140 5.631119 39 H 13.416754 12.633438 11.584845 5.824415 3.488199 40 H 12.680711 11.251050 10.571930 4.851565 3.494553 41 H 10.218594 8.838960 8.129034 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077853 4.570559 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786508 2.563318 1.569671 0.000000 16 C 4.349477 3.974874 3.590000 2.570494 1.398616 17 C 4.852370 4.977797 4.738031 3.845556 2.404651 18 C 5.263289 5.746328 5.127820 4.377002 2.807340 19 C 5.082882 5.567541 4.436907 3.847904 2.401389 20 C 4.553317 4.669786 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649272 4.742800 5.854503 24 C 9.038711 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164720 7.039641 26 C 11.508790 10.011495 8.130568 7.303069 8.254300 27 C 12.773659 11.333842 9.365189 8.560966 9.447637 28 C 13.039954 11.775559 9.625855 8.842439 9.595825 29 C 12.078747 10.970457 8.706348 7.933861 8.578614 30 C 10.736493 9.600639 7.366325 6.560865 7.248894 31 C 14.412730 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179275 34 H 4.478512 3.729191 3.815794 2.793323 2.177989 35 H 6.068284 6.714525 6.204210 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672157 37 H 9.665774 7.911987 6.561904 5.689039 6.816003 38 H 11.480676 9.845224 8.172885 7.352310 8.397542 39 H 13.641136 12.118588 10.245654 9.450734 10.382702 40 H 12.469258 11.511255 9.158716 8.425350 8.946051 41 H 10.031262 9.057152 6.730570 5.944530 6.506390 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442496 7.632135 8.228899 7.774985 6.664255 24 C 6.548164 7.632992 7.998587 7.380335 6.304189 25 C 7.851426 8.846638 9.090261 8.413622 7.413068 26 C 8.978864 10.009549 10.345631 9.736242 8.728361 27 C 10.202262 11.169835 11.413860 10.762474 9.809607 28 C 10.435853 11.302312 11.375265 10.634156 9.760377 29 C 9.489361 10.292300 10.251316 9.441755 8.608131 30 C 8.164097 9.024950 9.053545 8.260668 7.359590 31 C 11.794871 12.613094 12.623882 11.864682 11.042347 32 H 5.006686 5.250509 5.514677 5.408579 5.112416 33 H 4.300692 5.445794 6.360834 6.231848 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298220 8.491861 9.167371 8.784961 7.691971 38 H 9.027743 10.126652 10.601103 10.077155 9.028340 39 H 11.087264 12.078717 12.382750 11.772472 10.809136 40 H 9.901422 10.606601 10.424712 9.554257 8.809718 41 H 7.492127 8.285482 8.201122 7.337159 6.473078 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472066 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293826 6.643469 7.240344 8.685827 34 H 3.877742 4.602081 6.253336 6.588728 7.958012 35 H 6.017130 7.071348 9.156687 8.892017 9.919581 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929364 7.120867 43 H 2.774187 3.498325 5.239634 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514305 13.762597 13.980086 12.975146 11.647382 33 H 9.541218 10.892278 11.450230 10.754914 9.385347 34 H 8.971566 10.251248 10.625563 9.791826 8.445676 35 H 11.171017 12.191455 12.097575 10.956754 9.815652 36 H 6.257591 7.326762 7.313276 6.217128 4.919639 37 H 2.892041 4.225764 5.273536 5.307091 4.315971 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324151 9.472590 9.582962 8.562407 7.277354 43 H 7.728067 8.977317 9.336689 8.525121 7.200921 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012119 5.209477 3.830233 0.000000 35 H 13.301378 6.175069 7.350078 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832921 37 H 6.606121 10.719553 7.255995 7.000369 10.079059 38 H 4.579980 12.516306 9.271165 8.890907 11.457011 39 H 2.671917 14.649296 11.611412 11.068564 13.161878 40 H 2.675443 13.315228 11.382902 10.304664 11.070471 41 H 4.598915 10.896480 8.953170 7.887389 8.949860 42 H 10.904930 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615570 2.222864 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537861 6.331845 4.959729 4.303583 0.000000 41 H 4.106019 4.796383 4.300207 4.959094 2.481745 42 H 2.686454 7.100298 8.496059 10.405581 8.899051 43 H 3.321997 6.072245 7.688424 9.799438 9.056358 41 42 43 41 H 0.000000 42 H 6.536848 0.000000 43 H 6.686778 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437512225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 897 532. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000404 -0.000000045 -0.000000070 2 9 -0.000000783 -0.000000192 0.000000406 3 9 -0.000000571 0.000000146 -0.000000061 4 8 -0.000000144 0.000000036 -0.000000107 5 1 -0.000000011 -0.000000010 0.000000043 6 7 -0.000000628 0.000000397 -0.000000462 7 7 -0.000000747 0.000000362 -0.000000432 8 7 -0.000000486 0.000000353 -0.000000361 9 7 0.000000280 -0.000000085 0.000000006 10 7 0.000001178 -0.000000397 0.000000376 11 6 -0.000000795 0.000000488 -0.000000461 12 6 -0.000000409 0.000000375 -0.000000467 13 6 -0.000000303 0.000000280 -0.000000341 14 6 -0.000000188 0.000000174 -0.000000110 15 6 -0.000000491 0.000000023 0.000000048 16 6 -0.000000574 -0.000000039 0.000000101 17 6 -0.000000771 -0.000000172 0.000000247 18 6 -0.000000910 -0.000000132 0.000000299 19 6 -0.000000848 -0.000000076 0.000000176 20 6 -0.000000765 0.000000028 0.000000010 21 6 -0.000000107 0.000000011 -0.000000068 22 6 0.000000148 0.000000074 0.000000010 23 6 0.000000608 -0.000000083 0.000000067 24 6 0.000000498 -0.000000084 0.000000057 25 6 0.000000672 -0.000000174 0.000000151 26 6 0.000000938 -0.000000217 0.000000143 27 6 0.000001086 -0.000000286 0.000000223 28 6 0.000000933 -0.000000289 0.000000249 29 6 0.000000652 -0.000000227 0.000000203 30 6 0.000000528 -0.000000176 0.000000177 31 6 0.000001070 -0.000000338 0.000000335 32 1 -0.000001012 0.000000467 -0.000000479 33 1 -0.000000225 0.000000373 -0.000000433 34 1 -0.000000412 -0.000000044 0.000000137 35 1 -0.000001084 -0.000000227 0.000000419 36 1 -0.000000192 0.000000053 -0.000000058 37 1 0.000000813 -0.000000126 0.000000054 38 1 0.000001048 -0.000000179 0.000000114 39 1 0.000001279 -0.000000289 0.000000219 40 1 0.000000558 -0.000000272 0.000000274 41 1 0.000000316 -0.000000169 0.000000168 42 1 -0.000000405 0.000000320 -0.000000364 43 1 -0.000000149 0.000000366 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000019 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= 1.00D-11 DEPred=-5.82D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00073 0.00342 0.00416 0.00483 0.00874 Eigenvalues --- 0.01239 0.01505 0.01532 0.01707 0.01787 Eigenvalues --- 0.01818 0.01875 0.01945 0.02020 0.02058 Eigenvalues --- 0.02063 0.02079 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02279 Eigenvalues --- 0.02290 0.02324 0.02399 0.02482 0.02507 Eigenvalues --- 0.02556 0.03479 0.04615 0.04738 0.04954 Eigenvalues --- 0.05515 0.06189 0.06409 0.07243 0.07402 Eigenvalues --- 0.07843 0.08246 0.09466 0.12591 0.12820 Eigenvalues --- 0.15502 0.15589 0.15802 0.15908 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16030 0.16115 Eigenvalues --- 0.16231 0.16604 0.19048 0.20616 0.22038 Eigenvalues --- 0.22559 0.22920 0.23179 0.23309 0.23683 Eigenvalues --- 0.23892 0.24349 0.24539 0.24765 0.24906 Eigenvalues --- 0.25073 0.25146 0.25520 0.25835 0.26087 Eigenvalues --- 0.27111 0.28421 0.31882 0.33552 0.34087 Eigenvalues --- 0.34448 0.34604 0.34959 0.35210 0.35322 Eigenvalues --- 0.35359 0.35395 0.35456 0.35561 0.35699 Eigenvalues --- 0.35858 0.35941 0.36402 0.36542 0.39540 Eigenvalues --- 0.40217 0.40752 0.41075 0.41745 0.42395 Eigenvalues --- 0.43243 0.43714 0.44542 0.45356 0.45621 Eigenvalues --- 0.46170 0.46468 0.46669 0.46945 0.48913 Eigenvalues --- 0.49407 0.50681 0.51565 0.52130 0.52185 Eigenvalues --- 0.53181 0.54073 0.54708 0.55944 0.56760 Eigenvalues --- 0.59886 0.65978 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.79791415D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34863409D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23667 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 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0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01057 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00001 0.00001 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D79 -3.06466 0.00000 0.00000 0.00008 0.00008 -3.06458 D80 0.07637 0.00000 0.00000 0.00008 0.00008 0.07645 D81 0.08928 0.00000 0.00000 0.00008 0.00008 0.08936 D82 -3.05287 0.00000 0.00000 0.00008 0.00008 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00001 -0.00001 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.043651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185005 5.343645 7.723415 2 9 0 -0.334112 7.422733 1.451692 3 9 0 2.955975 10.171521 4.811728 4 8 0 2.720108 5.928160 5.038280 5 1 0 1.770425 5.750534 5.006991 6 7 0 5.167096 6.083865 1.617368 7 7 0 4.921050 8.146121 2.518990 8 7 0 4.750316 7.190783 3.460538 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100247 9.168816 15.948857 11 6 0 5.168077 7.431313 1.436423 12 6 0 4.896389 5.971324 2.903404 13 6 0 4.418107 7.541559 4.817751 14 6 0 2.919269 7.320713 5.137349 15 6 0 2.016694 8.106835 4.121851 16 6 0 1.203528 7.406205 3.225187 17 6 0 0.442699 8.112299 2.303925 18 6 0 0.410108 9.510537 2.297115 19 6 0 1.250259 10.170828 3.163114 20 6 0 2.055339 9.499675 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204843 7.114839 7.599078 23 6 0 1.744927 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085496 6.428456 12.149902 27 6 0 0.734323 6.901979 13.404196 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736374 9.169567 12.537546 30 6 0 1.087074 8.685717 11.287538 31 6 0 0.194525 8.770002 14.897422 32 1 0 5.362273 7.900674 0.481604 33 1 0 4.796880 5.055703 3.467992 34 1 0 1.194176 6.323798 3.179578 35 1 0 -0.316556 10.017978 1.664573 36 1 0 2.580440 8.915161 6.605643 37 1 0 1.578728 4.609837 9.955987 38 1 0 1.225410 5.360701 12.018158 39 1 0 0.598387 6.214087 14.231587 40 1 0 0.599277 10.233980 12.694938 41 1 0 1.227839 9.367149 10.456060 42 1 0 4.677162 8.589121 4.958069 43 1 0 5.001275 6.923773 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071285 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635988 4.013767 4.674979 8 N 5.307058 5.471806 3.732314 2.864478 3.653161 9 N 2.602385 7.635497 4.766102 4.205658 4.230723 10 N 9.354796 14.603811 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207496 12 C 5.565797 5.618913 5.004853 3.048895 3.774318 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497488 17 C 6.330241 1.343591 4.104391 4.175375 3.827186 18 C 7.068096 2.372241 3.638903 5.067890 4.830270 19 C 6.706102 3.604334 2.372213 4.865896 4.817619 20 C 5.556579 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658187 4.204382 2.869040 2.961244 23 C 1.694261 8.395151 6.632347 4.444831 4.353585 24 C 2.561577 8.533307 6.093214 4.903706 4.851044 25 C 3.994579 9.756611 7.090989 6.362629 6.286634 26 C 4.688232 10.837693 8.447368 7.314193 7.207627 27 C 6.066643 12.011457 9.458126 8.653335 8.538875 28 C 6.771052 12.215356 9.308771 9.142209 9.043040 29 C 6.317600 11.273577 8.100544 8.407194 8.334765 30 C 5.007781 10.017923 6.901922 7.023115 6.966171 31 C 8.195627 13.523397 10.550407 10.566802 10.460463 32 H 8.311273 5.798129 5.449494 5.624513 6.164706 33 H 5.001343 5.999614 5.600549 2.745900 3.465651 34 H 4.752778 2.555174 4.535727 2.437164 2.000032 35 H 8.050886 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159387 7.700165 5.217716 5.082372 38 H 4.400673 10.878156 8.835806 7.160643 7.043115 39 H 6.755096 12.870746 10.485860 9.439298 9.310303 40 H 7.151639 11.626904 8.228179 9.036726 8.976492 41 H 4.957025 9.343398 5.957512 6.588312 6.562519 42 H 4.938736 6.226396 2.342625 3.304120 4.063138 43 H 3.917383 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947768 6.041538 0.000000 10 N 15.577337 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806707 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649031 12.061812 16 C 4.477001 3.855666 3.561109 5.577348 12.911174 17 C 5.187084 4.483640 4.554394 6.619290 13.696539 18 C 5.901955 4.717992 5.056897 6.860356 13.665552 19 C 5.868068 4.241349 4.606466 6.137784 12.895857 20 C 5.216100 3.514285 3.595377 5.044399 12.109380 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014006 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300995 10.507917 9.461347 3.719363 4.831937 27 C 12.619355 11.728781 10.727905 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182083 10.905523 10.120247 4.214066 3.512404 30 C 10.813344 9.585300 8.770182 2.828965 4.834357 31 C 14.432659 13.264798 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784939 13.146260 35 H 6.749068 5.627289 6.073854 7.770429 14.311137 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675357 3.343945 7.714774 38 H 11.146133 10.566480 9.434353 4.079135 5.631120 39 H 13.416728 12.633413 11.584815 5.824413 3.488199 40 H 12.680732 11.251080 10.571958 4.851569 3.494553 41 H 10.218619 8.838993 8.129067 2.462093 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570554 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501229 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194195 5.649266 4.742800 5.854507 24 C 9.038707 7.618478 5.694208 4.797864 5.767737 25 C 10.400500 9.042896 7.011553 6.164719 7.039645 26 C 11.508772 10.011474 8.130543 7.303064 8.254313 27 C 12.773643 11.333823 9.365168 8.560963 9.447649 28 C 13.039953 11.775555 9.625853 8.842440 9.595829 29 C 12.078761 10.970468 8.706366 7.933865 8.578609 30 C 10.736507 9.600652 7.366344 6.560869 7.248887 31 C 14.412731 13.183194 10.997613 10.236391 10.948654 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714529 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561900 5.689040 6.816007 38 H 11.480643 9.845185 8.172840 7.352301 8.397561 39 H 13.641112 12.118560 10.245621 9.450729 10.382719 40 H 12.469284 11.511279 9.158748 8.425357 8.946040 41 H 10.031291 9.057179 6.730610 5.944538 6.506373 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496493 5.669103 6.088617 5.470657 4.288919 23 C 6.442503 7.632145 8.228908 7.774991 6.664259 24 C 6.548170 7.633000 7.998595 7.380342 6.304192 25 C 7.851432 8.846647 9.090271 8.413629 7.413072 26 C 8.978890 10.009585 10.345666 9.736265 8.728372 27 C 10.202286 11.169867 11.413893 10.762497 9.809618 28 C 10.435859 11.302320 11.375274 10.634164 9.760382 29 C 9.489348 10.292282 10.251300 9.441747 8.608129 30 C 8.164081 9.024929 9.053526 8.260657 7.359586 31 C 11.794876 12.613102 12.623891 11.864691 11.042352 32 H 5.006686 5.250509 5.514678 5.408582 5.112418 33 H 4.300697 5.445798 6.360838 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298227 8.491870 9.167380 8.784967 7.691975 38 H 9.027785 10.126709 10.601157 10.077189 9.028356 39 H 11.087299 12.078766 12.382797 11.772504 10.809151 40 H 9.901394 10.606564 10.424676 9.554236 8.809711 41 H 7.492091 8.285433 8.201075 7.337130 6.473065 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612635 7.825940 9.878572 10.032359 11.374394 33 H 4.663704 5.293823 6.643462 7.240338 8.685821 34 H 3.877742 4.602083 6.253343 6.588734 7.958017 35 H 6.017131 7.071352 9.156698 8.892027 9.919592 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854333 2.718674 2.747685 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124153 5.929360 7.120863 43 H 2.774186 3.498320 5.239625 5.405983 6.718518 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514289 13.762583 13.980086 12.975160 11.647396 33 H 9.541194 10.892257 11.450224 10.754924 9.385359 34 H 8.971593 10.251272 10.625567 9.791810 8.445658 35 H 11.171059 12.191495 12.097586 10.956734 9.815629 36 H 6.257585 7.326758 7.313279 6.217136 4.919648 37 H 2.892043 4.225764 5.273531 5.307084 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324122 9.472566 9.582961 8.562430 7.277380 43 H 7.728028 8.977284 9.336684 8.525143 7.200946 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012122 5.209476 3.830237 0.000000 35 H 13.301389 6.175070 7.350083 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000376 10.079069 38 H 4.579980 12.516276 9.271124 8.890951 11.457077 39 H 2.671917 14.649274 11.611381 11.068600 13.161936 40 H 2.675443 13.315253 11.382923 10.304634 11.070427 41 H 4.598915 10.896507 8.953195 7.887351 8.949804 42 H 10.904930 4.580619 3.836627 4.519503 6.150282 43 H 10.710532 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615558 2.222875 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537875 6.331836 4.959730 4.303584 0.000000 41 H 4.106037 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496008 10.405544 8.899093 43 H 3.321997 6.072238 7.688356 9.799388 9.056401 41 42 43 41 H 0.000000 42 H 6.536900 0.000000 43 H 6.686833 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435679670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000068 0.000040 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2155 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2533 1384. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000388 -0.000000013 -0.000000029 2 9 -0.000000824 -0.000000236 0.000000358 3 9 -0.000000615 0.000000137 -0.000000058 4 8 -0.000000131 0.000000095 -0.000000104 5 1 -0.000000036 -0.000000025 0.000000036 6 7 -0.000000637 0.000000443 -0.000000481 7 7 -0.000000741 0.000000404 -0.000000403 8 7 -0.000000477 0.000000373 -0.000000415 9 7 0.000000247 -0.000000053 0.000000041 10 7 0.000001182 -0.000000394 0.000000378 11 6 -0.000000799 0.000000405 -0.000000452 12 6 -0.000000409 0.000000366 -0.000000444 13 6 -0.000000328 0.000000302 -0.000000345 14 6 -0.000000209 0.000000122 -0.000000152 15 6 -0.000000494 0.000000013 0.000000040 16 6 -0.000000496 -0.000000066 0.000000189 17 6 -0.000000754 -0.000000142 0.000000263 18 6 -0.000000951 -0.000000112 0.000000296 19 6 -0.000000868 -0.000000018 0.000000180 20 6 -0.000000661 -0.000000020 0.000000009 21 6 -0.000000103 0.000000094 -0.000000073 22 6 0.000000143 -0.000000033 0.000000005 23 6 0.000000622 -0.000000077 0.000000032 24 6 0.000000545 -0.000000124 0.000000084 25 6 0.000000648 -0.000000173 0.000000133 26 6 0.000000930 -0.000000206 0.000000124 27 6 0.000001045 -0.000000307 0.000000196 28 6 0.000000929 -0.000000281 0.000000267 29 6 0.000000695 -0.000000223 0.000000225 30 6 0.000000552 -0.000000199 0.000000173 31 6 0.000001074 -0.000000345 0.000000316 32 1 -0.000001016 0.000000471 -0.000000469 33 1 -0.000000219 0.000000364 -0.000000437 34 1 -0.000000420 -0.000000060 0.000000129 35 1 -0.000001080 -0.000000224 0.000000413 36 1 -0.000000201 0.000000049 -0.000000038 37 1 0.000000819 -0.000000092 0.000000029 38 1 0.000001019 -0.000000171 0.000000114 39 1 0.000001263 -0.000000290 0.000000216 40 1 0.000000575 -0.000000262 0.000000280 41 1 0.000000341 -0.000000160 0.000000179 42 1 -0.000000416 0.000000311 -0.000000367 43 1 -0.000000134 0.000000357 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= 9.09D-12 DEPred=-1.04D-11 R=-8.71D-01 Trust test=-8.71D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00350 0.00417 0.00476 0.00876 Eigenvalues --- 0.01241 0.01504 0.01532 0.01707 0.01787 Eigenvalues --- 0.01819 0.01872 0.01958 0.02021 0.02060 Eigenvalues --- 0.02064 0.02077 0.02127 0.02133 0.02157 Eigenvalues --- 0.02170 0.02176 0.02201 0.02208 0.02253 Eigenvalues --- 0.02290 0.02324 0.02401 0.02483 0.02507 Eigenvalues --- 0.02557 0.03474 0.04617 0.04738 0.04957 Eigenvalues --- 0.05516 0.06159 0.06419 0.07247 0.07412 Eigenvalues --- 0.07845 0.08247 0.09473 0.12588 0.12792 Eigenvalues --- 0.15479 0.15575 0.15823 0.15909 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16225 0.16581 0.19076 0.20589 0.22041 Eigenvalues --- 0.22559 0.22931 0.23186 0.23319 0.23687 Eigenvalues --- 0.23895 0.24348 0.24541 0.24768 0.24908 Eigenvalues --- 0.25074 0.25145 0.25522 0.25835 0.26084 Eigenvalues --- 0.27141 0.28441 0.31888 0.33574 0.34137 Eigenvalues --- 0.34454 0.34600 0.34959 0.35212 0.35323 Eigenvalues --- 0.35359 0.35395 0.35457 0.35562 0.35696 Eigenvalues --- 0.35862 0.35944 0.36444 0.36527 0.39616 Eigenvalues --- 0.40287 0.40739 0.41080 0.41740 0.42394 Eigenvalues --- 0.43243 0.43713 0.44567 0.45361 0.45618 Eigenvalues --- 0.46174 0.46460 0.46676 0.46943 0.48897 Eigenvalues --- 0.49491 0.50669 0.51580 0.52144 0.52204 Eigenvalues --- 0.53185 0.54095 0.54723 0.55969 0.56830 Eigenvalues --- 0.59908 0.66164 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.29973239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41342 0.58658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 -0.00000 0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 -0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 -0.00000 0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 0.00000 2.72241 R13 2.53090 0.00000 -0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 -0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 -0.00000 0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 -0.00000 0.00000 -0.00000 2.64936 R43 2.70255 0.00000 -0.00000 0.00000 -0.00000 2.70255 R44 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 -0.00000 0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 0.00000 -0.00000 2.10958 A7 2.25794 0.00000 -0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 0.00000 -0.00000 0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96378 0.00000 -0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 -0.00000 0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 0.00000 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2.10676 -0.00000 0.00000 -0.00000 0.00000 2.10676 A42 2.10948 0.00000 -0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 -0.00000 0.00000 0.00000 2.23250 A44 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 -0.00000 0.00000 -0.00000 2.00771 A46 1.96476 0.00000 -0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 0.00000 2.19021 A48 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 -0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 -0.00000 0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 -0.00000 0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10621 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 -0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 0.00000 2.09065 A62 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 -0.00000 0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 -0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13072 D5 -2.89545 -0.00000 0.00000 -0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 -0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 0.00000 1.26809 D8 0.00279 -0.00000 -0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 0.00000 -0.00000 0.00000 0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 0.00000 -3.11171 D14 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00058 D15 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 -0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 -0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 -0.00000 0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 -0.00000 0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 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0.00000 -0.00000 0.00000 0.07755 D59 -3.13987 0.00000 -0.00000 0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 -0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 0.00000 0.00000 -0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 -0.00000 0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 -0.00001 -0.00000 -0.00001 -3.12334 D78 0.00648 -0.00000 -0.00000 -0.00000 -0.00000 0.00647 D79 -3.06458 -0.00000 -0.00005 -0.00000 -0.00005 -3.06463 D80 0.07645 -0.00000 -0.00005 -0.00000 -0.00005 0.07640 D81 0.08936 -0.00000 -0.00005 -0.00000 -0.00005 0.08931 D82 -3.05279 -0.00000 -0.00005 -0.00000 -0.00005 -3.05284 D83 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 -0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00001 -0.00000 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.402851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185018 5.343644 7.723418 2 9 0 -0.334117 7.422709 1.451701 3 9 0 2.955962 10.171521 4.811724 4 8 0 2.720122 5.928159 5.038283 5 1 0 1.770440 5.750527 5.006994 6 7 0 5.167101 6.083878 1.617364 7 7 0 4.921044 8.146133 2.518986 8 7 0 4.750318 7.190795 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168821 15.948854 11 6 0 5.168073 7.431326 1.436419 12 6 0 4.896397 5.971336 2.903401 13 6 0 4.418110 7.541569 4.817749 14 6 0 2.919275 7.320713 5.137350 15 6 0 2.016691 8.106829 4.121853 16 6 0 1.203528 7.406193 3.225192 17 6 0 0.442692 8.112281 2.303931 18 6 0 0.410092 9.510519 2.297120 19 6 0 1.250241 10.170817 3.163115 20 6 0 2.055328 9.499669 4.037473 21 6 0 2.567859 7.838285 6.474456 22 6 0 2.204850 7.114838 7.599079 23 6 0 1.744937 5.491776 9.352806 24 6 0 1.633885 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085444 6.428452 12.149890 27 6 0 0.734270 6.901976 13.404183 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736424 9.169573 12.537556 30 6 0 1.087124 8.685721 11.287549 31 6 0 0.194523 8.770005 14.897420 32 1 0 5.362264 7.900688 0.481599 33 1 0 4.796896 5.055715 3.467990 34 1 0 1.194182 6.323785 3.179585 35 1 0 -0.316577 10.017954 1.664579 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578745 4.609836 9.955990 38 1 0 1.225314 5.360692 12.018136 39 1 0 0.598293 6.214081 14.231565 40 1 0 0.599366 10.233989 12.694956 41 1 0 1.227928 9.367157 10.456080 42 1 0 4.677159 8.589133 4.958065 43 1 0 5.001283 6.923787 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208876 4.810200 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592304 11.725909 11.615013 11 C 7.265218 5.502218 4.877991 4.607103 5.207495 12 C 5.565801 5.618914 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632347 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362630 6.286633 26 C 4.688233 10.837663 8.447371 7.314193 7.207618 27 C 6.066643 12.011430 9.458128 8.653335 8.538868 28 C 6.771053 12.215347 9.308769 9.142209 9.043040 29 C 6.317601 11.273588 8.100539 8.407194 8.334772 30 C 5.007782 10.017935 6.901917 7.023116 6.966179 31 C 8.195628 13.523388 10.550405 10.566803 10.460463 32 H 8.311275 5.798130 5.449491 5.624513 6.164705 33 H 5.001347 5.999614 5.600547 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636851 37 H 2.427019 9.159379 7.700164 5.217716 5.082370 38 H 4.400674 10.878111 8.835813 7.160644 7.043099 39 H 6.755097 12.870707 10.485863 9.439298 9.310291 40 H 7.151640 11.626929 8.228170 9.036726 8.976503 41 H 4.957026 9.343431 5.957504 6.588313 6.562534 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917388 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187084 4.483641 4.554395 6.619285 13.696532 18 C 5.901955 4.717993 5.056898 6.860351 13.665543 19 C 5.868067 4.241349 4.606466 6.137780 12.895850 20 C 5.216099 3.514284 3.595376 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390761 26 C 11.301007 10.507929 9.461361 3.719365 4.831937 27 C 12.619365 11.728791 10.727917 4.859967 3.508612 28 C 13.029111 11.914295 11.030204 5.061412 2.592648 29 C 12.182077 10.905514 10.120238 4.214064 3.512404 30 C 10.813338 9.585291 8.770174 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275766 4.200814 3.671068 5.784935 13.146255 35 H 6.749067 5.627290 6.073855 7.770423 14.311126 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887373 7.675360 3.343945 7.714777 38 H 11.146154 10.566502 9.434377 4.079138 5.631119 39 H 13.416744 12.633428 11.584834 5.824414 3.488199 40 H 12.680720 11.251063 10.571943 4.851566 3.494553 41 H 10.218605 8.838974 8.129048 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998214 43 H 3.981588 3.228275 2.077853 4.570558 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194199 5.649270 4.742800 5.854504 24 C 9.038709 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164720 7.039641 26 C 11.508783 10.011487 8.130559 7.303067 8.254304 27 C 12.773653 11.333835 9.365181 8.560965 9.447641 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078753 10.970462 8.706356 7.933863 8.578611 30 C 10.736499 9.600645 7.366333 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236391 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816003 38 H 11.480663 9.845209 8.172867 7.352306 8.397549 39 H 13.641127 12.118578 10.245641 9.450732 10.382708 40 H 12.469269 11.511266 9.158730 8.425353 8.946045 41 H 10.031274 9.057164 6.730587 5.944533 6.506381 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442497 7.632137 8.228901 7.774987 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978873 10.009561 10.345643 9.736250 8.728365 27 C 10.202269 11.169845 11.413871 10.762482 9.809610 28 C 10.435853 11.302312 11.375265 10.634157 9.760378 29 C 9.489353 10.292290 10.251306 9.441750 8.608129 30 C 8.164089 9.024938 9.053534 8.260662 7.359587 31 C 11.794871 12.613094 12.623882 11.864684 11.042348 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300697 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491863 9.167373 8.784962 7.691972 38 H 9.027758 10.126673 10.601123 10.077168 9.028346 39 H 11.087276 12.078734 12.382767 11.772484 10.809142 40 H 9.901408 10.606582 10.424694 9.554246 8.809714 41 H 7.492110 8.285459 8.201100 7.337145 6.473072 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758872 2.422725 30 C 5.106524 4.161946 3.791733 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699867 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293826 6.643467 7.240343 8.685825 34 H 3.877741 4.602081 6.253338 6.588728 7.958012 35 H 6.017129 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854337 2.718672 2.747686 2.166441 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406978 41 H 4.470591 3.766930 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929363 7.120867 43 H 2.774187 3.498324 5.239631 5.405989 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514299 13.762592 13.980086 12.975152 11.647388 33 H 9.541209 10.892270 11.450229 10.754919 9.385353 34 H 8.971575 10.251256 10.625562 9.791817 8.445667 35 H 11.171031 12.191468 12.097576 10.956742 9.815639 36 H 6.257589 7.326760 7.313277 6.217131 4.919643 37 H 2.892042 4.225764 5.273534 5.307088 4.315968 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324140 9.472581 9.582962 8.562417 7.277366 43 H 7.728053 8.977304 9.336689 8.525132 7.200932 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830238 0.000000 35 H 13.301379 6.175070 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255994 7.000370 10.079061 38 H 4.579980 12.516294 9.271149 8.890923 11.457035 39 H 2.671917 14.649287 11.611400 11.068577 13.161898 40 H 2.675443 13.315238 11.382912 10.304649 11.070449 41 H 4.598915 10.896491 8.953181 7.887371 8.949833 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710536 5.131029 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615566 2.222869 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537867 6.331841 4.959730 4.303584 0.000000 41 H 4.106027 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496039 10.405567 8.899069 43 H 3.321997 6.072243 7.688397 9.799418 9.056377 41 42 43 41 H 0.000000 42 H 6.536871 0.000000 43 H 6.686802 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436802214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000040 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000000006 -0.000000024 2 9 -0.000000812 -0.000000221 0.000000371 3 9 -0.000000615 0.000000132 -0.000000073 4 8 -0.000000089 0.000000096 -0.000000107 5 1 -0.000000071 -0.000000021 0.000000033 6 7 -0.000000623 0.000000436 -0.000000476 7 7 -0.000000733 0.000000391 -0.000000410 8 7 -0.000000475 0.000000356 -0.000000397 9 7 0.000000262 -0.000000052 0.000000055 10 7 0.000001182 -0.000000395 0.000000373 11 6 -0.000000811 0.000000427 -0.000000459 12 6 -0.000000419 0.000000379 -0.000000440 13 6 -0.000000314 0.000000294 -0.000000340 14 6 -0.000000240 0.000000119 -0.000000125 15 6 -0.000000486 0.000000017 0.000000026 16 6 -0.000000528 -0.000000056 0.000000152 17 6 -0.000000758 -0.000000138 0.000000274 18 6 -0.000000933 -0.000000143 0.000000288 19 6 -0.000000870 -0.000000040 0.000000178 20 6 -0.000000667 0.000000009 0.000000037 21 6 -0.000000091 0.000000054 -0.000000063 22 6 0.000000162 -0.000000016 -0.000000021 23 6 0.000000618 -0.000000084 0.000000029 24 6 0.000000521 -0.000000118 0.000000069 25 6 0.000000663 -0.000000168 0.000000137 26 6 0.000000931 -0.000000201 0.000000158 27 6 0.000001063 -0.000000225 0.000000213 28 6 0.000000929 -0.000000281 0.000000275 29 6 0.000000658 -0.000000271 0.000000272 30 6 0.000000529 -0.000000185 0.000000187 31 6 0.000001092 -0.000000374 0.000000244 32 1 -0.000001012 0.000000471 -0.000000480 33 1 -0.000000223 0.000000361 -0.000000436 34 1 -0.000000418 -0.000000060 0.000000128 35 1 -0.000001083 -0.000000217 0.000000409 36 1 -0.000000203 0.000000056 -0.000000042 37 1 0.000000816 -0.000000105 0.000000040 38 1 0.000001040 -0.000000182 0.000000109 39 1 0.000001277 -0.000000286 0.000000208 40 1 0.000000565 -0.000000276 0.000000270 41 1 0.000000327 -0.000000161 0.000000164 42 1 -0.000000414 0.000000326 -0.000000367 43 1 -0.000000134 0.000000356 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000448 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 0.000000007 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= -9.09D-12 DEPred=-1.40D-11 R= 6.48D-01 Trust test= 6.48D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00338 0.00417 0.00484 0.00879 Eigenvalues --- 0.01244 0.01504 0.01533 0.01708 0.01787 Eigenvalues --- 0.01817 0.01876 0.01943 0.02020 0.02056 Eigenvalues --- 0.02063 0.02077 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02276 Eigenvalues --- 0.02291 0.02326 0.02401 0.02483 0.02508 Eigenvalues --- 0.02556 0.03479 0.04617 0.04744 0.04956 Eigenvalues --- 0.05516 0.06197 0.06463 0.07242 0.07405 Eigenvalues --- 0.07859 0.08248 0.09464 0.12599 0.12819 Eigenvalues --- 0.15500 0.15594 0.15799 0.15910 0.15972 Eigenvalues --- 0.15992 0.16003 0.16007 0.16029 0.16117 Eigenvalues --- 0.16225 0.16604 0.19064 0.20727 0.22036 Eigenvalues --- 0.22564 0.22920 0.23159 0.23318 0.23688 Eigenvalues --- 0.23895 0.24349 0.24547 0.24763 0.24907 Eigenvalues --- 0.25074 0.25147 0.25515 0.25836 0.26100 Eigenvalues --- 0.27097 0.28429 0.31855 0.33596 0.34045 Eigenvalues --- 0.34441 0.34604 0.34959 0.35210 0.35323 Eigenvalues --- 0.35359 0.35399 0.35457 0.35562 0.35696 Eigenvalues --- 0.35862 0.35949 0.36373 0.36539 0.39601 Eigenvalues --- 0.40228 0.40836 0.41099 0.41746 0.42397 Eigenvalues --- 0.43273 0.43715 0.44552 0.45355 0.45602 Eigenvalues --- 0.46175 0.46467 0.46667 0.46953 0.48879 Eigenvalues --- 0.49447 0.50640 0.51561 0.52112 0.52153 Eigenvalues --- 0.53181 0.54103 0.54729 0.55953 0.56783 Eigenvalues --- 0.59872 0.66016 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.32505002D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.19133830D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 -0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13072 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06463 0.00000 0.00000 0.00001 0.00001 -3.06462 D80 0.07640 0.00000 0.00000 0.00001 0.00001 0.07642 D81 0.08931 0.00000 0.00000 0.00002 0.00002 0.08933 D82 -3.05284 0.00000 0.00000 0.00002 0.00002 -3.05282 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.683045D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185014 5.343645 7.723417 2 9 0 -0.334115 7.422716 1.451698 3 9 0 2.955966 10.171521 4.811725 4 8 0 2.720118 5.928160 5.038282 5 1 0 1.770435 5.750529 5.006993 6 7 0 5.167100 6.083874 1.617366 7 7 0 4.921046 8.146130 2.518987 8 7 0 4.750317 7.190791 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168819 15.948855 11 6 0 5.168075 7.431322 1.436420 12 6 0 4.896395 5.971333 2.903402 13 6 0 4.418109 7.541566 4.817749 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016692 8.106830 4.121853 16 6 0 1.203528 7.406197 3.225190 17 6 0 0.442694 8.112286 2.303929 18 6 0 0.410097 9.510524 2.297118 19 6 0 1.250247 10.170820 3.163115 20 6 0 2.055332 9.499671 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744933 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085461 6.428454 12.149894 27 6 0 0.734287 6.901977 13.404187 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736408 9.169571 12.537553 30 6 0 1.087108 8.685720 11.287545 31 6 0 0.194524 8.770004 14.897421 32 1 0 5.362267 7.900684 0.481601 33 1 0 4.796891 5.055711 3.467990 34 1 0 1.194180 6.323789 3.179583 35 1 0 -0.316570 10.017962 1.664577 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578740 4.609837 9.955989 38 1 0 1.225345 5.360695 12.018143 39 1 0 0.598323 6.214083 14.231572 40 1 0 0.599338 10.233986 12.694950 41 1 0 1.227900 9.367154 10.456073 42 1 0 4.677160 8.589129 4.958066 43 1 0 5.001281 6.923783 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639318 4.208876 4.810200 7 N 6.513516 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603805 11.592304 11.725909 11.615012 11 C 7.265217 5.502218 4.877992 4.607103 5.207495 12 C 5.565800 5.618914 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395145 6.632347 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994580 9.756605 7.090989 6.362629 6.286634 26 C 4.688233 10.837672 8.447370 7.314193 7.207621 27 C 6.066643 12.011438 9.458127 8.653335 8.538870 28 C 6.771053 12.215350 9.308770 9.142209 9.043040 29 C 6.317601 11.273584 8.100540 8.407194 8.334770 30 C 5.007781 10.017931 6.901919 7.023115 6.966177 31 C 8.195628 13.523391 10.550406 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624513 6.164705 33 H 5.001346 5.999614 5.600548 2.745900 3.465650 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159381 7.700164 5.217716 5.082370 38 H 4.400673 10.878125 8.835811 7.160644 7.043104 39 H 6.755097 12.870719 10.485862 9.439298 9.310295 40 H 7.151640 11.626921 8.228173 9.036726 8.976499 41 H 4.957026 9.343420 5.957506 6.588312 6.562530 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504429 3.317528 2.957900 4.649029 12.061809 16 C 4.477001 3.855666 3.561110 5.577345 12.911170 17 C 5.187084 4.483640 4.554394 6.619287 13.696534 18 C 5.901955 4.717993 5.056897 6.860353 13.665546 19 C 5.868067 4.241349 4.606466 6.137781 12.895852 20 C 5.216099 3.514284 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479318 7.989640 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301003 10.507925 9.461357 3.719364 4.831937 27 C 12.619362 11.728787 10.727913 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905516 10.120241 4.214064 3.512403 30 C 10.813340 9.585294 8.770176 2.828964 4.834357 31 C 14.432660 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275765 4.200814 3.671067 5.784936 13.146257 35 H 6.749067 5.627290 6.073854 7.770425 14.311130 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675360 3.343944 7.714776 38 H 11.146147 10.566495 9.434369 4.079137 5.631119 39 H 13.416739 12.633423 11.584828 5.824414 3.488199 40 H 12.680724 11.251068 10.571948 4.851567 3.494553 41 H 10.218610 8.838980 8.129054 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570557 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567544 4.436907 3.847903 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767735 25 C 10.400502 9.042899 7.011556 6.164720 7.039642 26 C 11.508779 10.011483 8.130554 7.303066 8.254307 27 C 12.773650 11.333832 9.365177 8.560965 9.447644 28 C 13.039954 11.775557 9.625854 8.842439 9.595826 29 C 12.078755 10.970464 8.706359 7.933863 8.578610 30 C 10.736502 9.600647 7.366337 6.560868 7.248889 31 C 14.412731 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911984 6.561902 5.689039 6.816004 38 H 11.480656 9.845202 8.172858 7.352305 8.397553 39 H 13.641122 12.118572 10.245635 9.450731 10.382711 40 H 12.469274 11.511270 9.158735 8.425354 8.946043 41 H 10.031280 9.057169 6.730595 5.944534 6.506379 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288917 23 C 6.442499 7.632140 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998591 7.380338 6.304190 25 C 7.851428 8.846641 9.090265 8.413625 7.413070 26 C 8.978878 10.009568 10.345650 9.736255 8.728367 27 C 10.202274 11.169852 11.413878 10.762486 9.809613 28 C 10.435855 11.302315 11.375268 10.634159 9.760379 29 C 9.489351 10.292287 10.251304 9.441749 8.608129 30 C 8.164086 9.024935 9.053531 8.260660 7.359587 31 C 11.794873 12.613096 12.623885 11.864686 11.042349 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300697 5.445798 6.360838 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298224 8.491865 9.167375 8.784964 7.691973 38 H 9.027767 10.126685 10.601134 10.077175 9.028349 39 H 11.087283 12.078744 12.382776 11.772490 10.809145 40 H 9.901404 10.606576 10.424688 9.554243 8.809713 41 H 7.492104 8.285451 8.201092 7.337140 6.473070 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663705 5.293825 6.643466 7.240341 8.685824 34 H 3.877741 4.602081 6.253339 6.588730 7.958014 35 H 6.017130 7.071349 9.156692 8.892021 9.919585 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218782 4.854336 2.718672 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498323 5.239629 5.405987 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514296 13.762589 13.980086 12.975154 11.647391 33 H 9.541204 10.892266 11.450227 10.754921 9.385355 34 H 8.971580 10.251260 10.625563 9.791815 8.445664 35 H 11.171040 12.191477 12.097579 10.956739 9.815635 36 H 6.257588 7.326759 7.313278 6.217133 4.919644 37 H 2.892042 4.225764 5.273533 5.307087 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324134 9.472576 9.582962 8.562421 7.277370 43 H 7.728045 8.977298 9.336687 8.525135 7.200937 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209477 3.830238 0.000000 35 H 13.301382 6.175070 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719552 7.255992 7.000372 10.079064 38 H 4.579980 12.516288 9.271141 8.890932 11.457048 39 H 2.671917 14.649283 11.611394 11.068584 13.161910 40 H 2.675443 13.315243 11.382916 10.304644 11.070442 41 H 4.598915 10.896496 8.953186 7.887365 8.949824 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710535 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615563 2.222871 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303583 0.000000 41 H 4.106030 4.796378 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496029 10.405560 8.899077 43 H 3.321997 6.072241 7.688384 9.799409 9.056385 41 42 43 41 H 0.000000 42 H 6.536880 0.000000 43 H 6.686812 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436576998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2304 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3297 3196. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 4 cycles NFock= 4 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 0.000000384 0.000000000 -0.000000022 2 9 -0.000000816 -0.000000224 0.000000369 3 9 -0.000000666 0.000000090 -0.000000117 4 8 -0.000000083 0.000000087 -0.000000112 5 1 -0.000000073 -0.000000012 0.000000033 6 7 -0.000000631 0.000000431 -0.000000467 7 7 -0.000000725 0.000000411 -0.000000417 8 7 -0.000000479 0.000000340 -0.000000405 9 7 0.000000256 -0.000000068 0.000000065 10 7 0.000001182 -0.000000395 0.000000371 11 6 -0.000000814 0.000000430 -0.000000460 12 6 -0.000000410 0.000000370 -0.000000438 13 6 -0.000000311 0.000000303 -0.000000339 14 6 -0.000000239 0.000000077 -0.000000113 15 6 -0.000000461 0.000000064 0.000000052 16 6 -0.000000548 -0.000000093 0.000000133 17 6 -0.000000778 -0.000000155 0.000000249 18 6 -0.000000928 -0.000000123 0.000000290 19 6 -0.000000847 -0.000000058 0.000000212 20 6 -0.000000619 0.000000086 0.000000063 21 6 -0.000000101 0.000000071 -0.000000044 22 6 0.000000164 -0.000000028 -0.000000021 23 6 0.000000622 -0.000000057 0.000000026 24 6 0.000000515 -0.000000118 0.000000085 25 6 0.000000667 -0.000000166 0.000000114 26 6 0.000000938 -0.000000197 0.000000109 27 6 0.000001069 -0.000000326 0.000000192 28 6 0.000000938 -0.000000286 0.000000235 29 6 0.000000683 -0.000000215 0.000000189 30 6 0.000000544 -0.000000217 0.000000169 31 6 0.000001052 -0.000000320 0.000000392 32 1 -0.000001012 0.000000472 -0.000000481 33 1 -0.000000222 0.000000366 -0.000000438 34 1 -0.000000417 -0.000000073 0.000000127 35 1 -0.000001092 -0.000000213 0.000000403 36 1 -0.000000204 0.000000058 -0.000000045 37 1 0.000000817 -0.000000102 0.000000037 38 1 0.000001030 -0.000000179 0.000000114 39 1 0.000001265 -0.000000295 0.000000231 40 1 0.000000567 -0.000000258 0.000000284 41 1 0.000000332 -0.000000161 0.000000176 42 1 -0.000000417 0.000000330 -0.000000368 43 1 -0.000000135 0.000000355 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000014 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 Trust test= 0.00D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00349 0.00417 0.00480 0.00879 Eigenvalues --- 0.01241 0.01505 0.01532 0.01707 0.01787 Eigenvalues --- 0.01818 0.01876 0.01954 0.02021 0.02059 Eigenvalues --- 0.02064 0.02081 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02267 Eigenvalues --- 0.02290 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02556 0.03481 0.04618 0.04742 0.04956 Eigenvalues --- 0.05517 0.06167 0.06432 0.07250 0.07402 Eigenvalues --- 0.07841 0.08249 0.09471 0.12595 0.12800 Eigenvalues --- 0.15500 0.15582 0.15819 0.15909 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16031 0.16117 Eigenvalues --- 0.16229 0.16600 0.19077 0.20623 0.22040 Eigenvalues --- 0.22562 0.22927 0.23179 0.23309 0.23687 Eigenvalues --- 0.23896 0.24348 0.24538 0.24770 0.24908 Eigenvalues --- 0.25074 0.25144 0.25518 0.25836 0.26097 Eigenvalues --- 0.27126 0.28440 0.31874 0.33613 0.34109 Eigenvalues --- 0.34450 0.34592 0.34958 0.35210 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35693 Eigenvalues --- 0.35862 0.35952 0.36390 0.36517 0.39621 Eigenvalues --- 0.40242 0.40761 0.41072 0.41737 0.42394 Eigenvalues --- 0.43239 0.43725 0.44563 0.45357 0.45603 Eigenvalues --- 0.46181 0.46472 0.46677 0.46952 0.48869 Eigenvalues --- 0.49509 0.50625 0.51567 0.52125 0.52149 Eigenvalues --- 0.53193 0.54095 0.54728 0.55972 0.56843 Eigenvalues --- 0.59899 0.66123 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.39401981D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.15819250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89545 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08208 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-0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06462 -0.00000 0.00000 -0.00004 -0.00004 -3.06466 D80 0.07642 -0.00000 0.00000 -0.00004 -0.00004 0.07637 D81 0.08933 -0.00000 0.00000 -0.00005 -0.00005 0.08929 D82 -3.05282 -0.00000 0.00000 -0.00004 -0.00004 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.037110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185026 5.343645 7.723420 2 9 0 -0.334117 7.422693 1.451703 3 9 0 2.955952 10.171522 4.811723 4 8 0 2.720129 5.928159 5.038285 5 1 0 1.770447 5.750524 5.006995 6 7 0 5.167104 6.083886 1.617364 7 7 0 4.921041 8.146141 2.518985 8 7 0 4.750319 7.190802 3.460534 9 7 0 1.882937 7.714797 8.752392 10 7 0 -0.100249 9.168823 15.948854 11 6 0 5.168072 7.431334 1.436418 12 6 0 4.896401 5.971344 2.903400 13 6 0 4.418110 7.541576 4.817748 14 6 0 2.919276 7.320714 5.137350 15 6 0 2.016689 8.106825 4.121853 16 6 0 1.203528 7.406186 3.225193 17 6 0 0.442689 8.112269 2.303932 18 6 0 0.410084 9.510507 2.297119 19 6 0 1.250230 10.170809 3.163114 20 6 0 2.055321 9.499666 4.037472 21 6 0 2.567859 7.838285 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744943 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075805 26 6 0 1.085413 6.428450 12.149883 27 6 0 0.734239 6.901974 13.404176 28 6 0 0.556930 8.277912 13.604453 29 6 0 0.736456 9.169576 12.537563 30 6 0 1.087155 8.685724 11.287556 31 6 0 0.194524 8.770007 14.897420 32 1 0 5.362261 7.900697 0.481598 33 1 0 4.796902 5.055722 3.467989 34 1 0 1.194187 6.323778 3.179586 35 1 0 -0.316588 10.017939 1.664579 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578756 4.609836 9.955992 38 1 0 1.225256 5.360687 12.018124 39 1 0 0.598237 6.214077 14.231552 40 1 0 0.599422 10.233995 12.694969 41 1 0 1.227983 9.367161 10.456092 42 1 0 4.677155 8.589141 4.958063 43 1 0 5.001287 6.923796 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777838 4.457067 4.581351 0.966658 0.000000 6 N 6.835544 5.664211 5.639317 4.208876 4.810199 7 N 6.513517 5.411022 3.635986 4.013768 4.674978 8 N 5.307062 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635490 4.766102 4.205658 4.230723 10 N 9.354798 14.603803 11.592302 11.725909 11.615014 11 C 7.265219 5.502217 4.877991 4.607104 5.207495 12 C 5.565802 5.618911 5.004851 3.048895 3.774316 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466021 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330234 1.343591 4.104391 4.175374 3.827184 18 C 7.068090 2.372241 3.638903 5.067890 4.830268 19 C 6.706098 3.604334 2.372213 4.865896 4.817618 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775663 6.658182 4.204382 2.869040 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353582 24 C 2.561577 8.533297 6.093214 4.903706 4.851043 25 C 3.994580 9.756601 7.090988 6.362629 6.286633 26 C 4.688233 10.837650 8.447372 7.314193 7.207614 27 C 6.066644 12.011417 9.458129 8.653335 8.538864 28 C 6.771054 12.215347 9.308768 9.142210 9.043041 29 C 6.317601 11.273599 8.100535 8.407195 8.334777 30 C 5.007782 10.017947 6.901914 7.023116 6.966185 31 C 8.195629 13.523388 10.550403 10.566803 10.460464 32 H 8.311277 5.798130 5.449491 5.624514 6.164705 33 H 5.001348 5.999611 5.600547 2.745899 3.465649 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050879 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159377 7.700164 5.217715 5.082370 38 H 4.400674 10.878086 8.835817 7.160644 7.043090 39 H 6.755097 12.870687 10.485865 9.439297 9.310284 40 H 7.151641 11.626949 8.228165 9.036727 8.976511 41 H 4.957027 9.343455 5.957498 6.588313 6.562544 42 H 4.938740 6.226397 2.342624 3.304120 4.063138 43 H 3.917391 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317528 2.957900 4.649028 12.061808 16 C 4.476999 3.855667 3.561109 5.577344 12.911169 17 C 5.187081 4.483641 4.554394 6.619285 13.696532 18 C 5.901952 4.717993 5.056897 6.860351 13.665543 19 C 5.868065 4.241349 4.606465 6.137779 12.895849 20 C 5.216097 3.514284 3.595375 5.044396 12.109374 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989643 6.829192 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342758 8.376040 2.437984 5.390761 26 C 11.301013 10.507935 9.461369 3.719365 4.831938 27 C 12.619370 11.728796 10.727923 4.859967 3.508612 28 C 13.029112 11.914295 11.030204 5.061411 2.592648 29 C 12.182072 10.905507 10.120232 4.214063 3.512404 30 C 10.813333 9.585284 8.770167 2.828962 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275764 4.200815 3.671067 5.784935 13.146256 35 H 6.749065 5.627290 6.073854 7.770422 14.311126 36 H 6.292050 4.771854 4.192077 2.556544 9.723478 37 H 9.196836 8.887373 7.675361 3.343944 7.714779 38 H 11.146165 10.566514 9.434391 4.079140 5.631119 39 H 13.416752 12.633437 11.584843 5.824415 3.488199 40 H 12.680712 11.251052 10.571932 4.851565 3.494553 41 H 10.218595 8.838962 8.129036 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077853 4.570559 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349478 3.974875 3.590000 2.570494 1.398616 17 C 4.852371 4.977798 4.738031 3.845556 2.404651 18 C 5.263290 5.746329 5.127820 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847904 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649272 4.742800 5.854503 24 C 9.038710 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011558 6.164719 7.039641 26 C 11.508789 10.011494 8.130567 7.303068 8.254301 27 C 12.773658 11.333841 9.365188 8.560966 9.447638 28 C 13.039954 11.775559 9.625855 8.842439 9.595825 29 C 12.078748 10.970457 8.706349 7.933861 8.578614 30 C 10.736494 9.600640 7.366326 6.560865 7.248893 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853910 3.382667 4.179276 34 H 4.478513 3.729192 3.815794 2.793323 2.177989 35 H 6.068285 6.714526 6.204210 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480674 9.845222 8.172882 7.352309 8.397543 39 H 13.641135 12.118587 10.245652 9.450734 10.382702 40 H 12.469260 11.511257 9.158718 8.425350 8.946050 41 H 10.031264 9.057153 6.730572 5.944530 6.506388 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442496 7.632135 8.228899 7.774985 6.664255 24 C 6.548164 7.632992 7.998587 7.380335 6.304189 25 C 7.851425 8.846638 9.090261 8.413622 7.413068 26 C 8.978865 10.009550 10.345632 9.736243 8.728361 27 C 10.202262 11.169836 11.413861 10.762475 9.809607 28 C 10.435853 11.302312 11.375264 10.634156 9.760377 29 C 9.489360 10.292298 10.251315 9.441754 8.608130 30 C 8.164096 9.024948 9.053543 8.260667 7.359589 31 C 11.794871 12.613094 12.623881 11.864682 11.042347 32 H 5.006686 5.250510 5.514677 5.408580 5.112416 33 H 4.300694 5.445795 6.360835 6.231849 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298221 8.491861 9.167372 8.784961 7.691971 38 H 9.027744 10.126655 10.601105 10.077157 9.028341 39 H 11.087265 12.078719 12.382752 11.772474 10.809137 40 H 9.901419 10.606598 10.424709 9.554255 8.809717 41 H 7.492125 8.285479 8.201119 7.337157 6.473077 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472066 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293826 6.643469 7.240344 8.685827 34 H 3.877741 4.602080 6.253336 6.588728 7.958011 35 H 6.017130 7.071348 9.156687 8.892017 9.919581 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929365 7.120867 43 H 2.774187 3.498324 5.239634 5.405992 6.718526 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514304 13.762596 13.980086 12.975147 11.647383 33 H 9.541216 10.892276 11.450229 10.754915 9.385348 34 H 8.971567 10.251248 10.625562 9.791824 8.445674 35 H 11.171018 12.191457 12.097575 10.956752 9.815650 36 H 6.257591 7.326761 7.313276 6.217128 4.919639 37 H 2.892041 4.225764 5.273536 5.307091 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324149 9.472589 9.582962 8.562408 7.277356 43 H 7.728065 8.977315 9.336689 8.525122 7.200922 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012118 5.209477 3.830234 0.000000 35 H 13.301378 6.175069 7.350080 4.269019 0.000000 36 H 8.629440 6.802323 5.445444 4.513847 5.832921 37 H 6.606121 10.719553 7.255995 7.000369 10.079060 38 H 4.579980 12.516305 9.271163 8.890908 11.457014 39 H 2.671917 14.649295 11.611410 11.068565 13.161880 40 H 2.675443 13.315229 11.382904 10.304661 11.070468 41 H 4.598915 10.896481 8.953171 7.887386 8.949856 42 H 10.904930 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615570 2.222865 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537862 6.331845 4.959730 4.303584 0.000000 41 H 4.106020 4.796383 4.300207 4.959094 2.481745 42 H 2.686454 7.100298 8.496056 10.405580 8.899054 43 H 3.321997 6.072245 7.688420 9.799435 9.056361 41 42 43 41 H 0.000000 42 H 6.536851 0.000000 43 H 6.686781 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437294165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2866. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2866 134. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2866. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3206 998. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.67D-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 0.000000392 -0.000000021 -0.000000034 2 9 -0.000000796 -0.000000206 0.000000388 3 9 -0.000000579 0.000000146 -0.000000061 4 8 -0.000000129 0.000000073 -0.000000101 5 1 -0.000000031 -0.000000017 0.000000038 6 7 -0.000000620 0.000000418 -0.000000478 7 7 -0.000000756 0.000000356 -0.000000429 8 7 -0.000000470 0.000000361 -0.000000360 9 7 0.000000282 -0.000000059 -0.000000005 10 7 0.000001177 -0.000000395 0.000000376 11 6 -0.000000794 0.000000466 -0.000000464 12 6 -0.000000424 0.000000387 -0.000000458 13 6 -0.000000312 0.000000287 -0.000000335 14 6 -0.000000208 0.000000166 -0.000000111 15 6 -0.000000493 -0.000000004 0.000000039 16 6 -0.000000541 -0.000000037 0.000000136 17 6 -0.000000764 -0.000000135 0.000000258 18 6 -0.000000921 -0.000000151 0.000000298 19 6 -0.000000884 -0.000000028 0.000000144 20 6 -0.000000722 -0.000000016 0.000000033 21 6 -0.000000102 0.000000015 -0.000000073 22 6 0.000000156 0.000000046 -0.000000012 23 6 0.000000618 -0.000000102 0.000000032 24 6 0.000000503 -0.000000107 0.000000072 25 6 0.000000665 -0.000000162 0.000000156 26 6 0.000000927 -0.000000212 0.000000160 27 6 0.000001063 -0.000000212 0.000000237 28 6 0.000000923 -0.000000284 0.000000280 29 6 0.000000650 -0.000000267 0.000000274 30 6 0.000000534 -0.000000177 0.000000190 31 6 0.000001105 -0.000000382 0.000000224 32 1 -0.000001011 0.000000468 -0.000000480 33 1 -0.000000225 0.000000364 -0.000000429 34 1 -0.000000415 -0.000000044 0.000000135 35 1 -0.000001076 -0.000000227 0.000000422 36 1 -0.000000195 0.000000048 -0.000000054 37 1 0.000000813 -0.000000121 0.000000050 38 1 0.000001044 -0.000000182 0.000000112 39 1 0.000001279 -0.000000282 0.000000203 40 1 0.000000564 -0.000000284 0.000000268 41 1 0.000000321 -0.000000163 0.000000163 42 1 -0.000000407 0.000000314 -0.000000367 43 1 -0.000000141 0.000000361 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000014 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= -3.73D-11 DEPred=-3.04D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00073 0.00341 0.00417 0.00480 0.00879 Eigenvalues --- 0.01243 0.01507 0.01532 0.01708 0.01787 Eigenvalues --- 0.01818 0.01878 0.01958 0.02021 0.02060 Eigenvalues --- 0.02064 0.02086 0.02127 0.02133 0.02162 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02274 Eigenvalues --- 0.02291 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02556 0.03484 0.04618 0.04746 0.04956 Eigenvalues --- 0.05517 0.06172 0.06417 0.07251 0.07397 Eigenvalues --- 0.07845 0.08248 0.09474 0.12598 0.12807 Eigenvalues --- 0.15506 0.15584 0.15825 0.15909 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16031 0.16118 Eigenvalues --- 0.16229 0.16608 0.19068 0.20618 0.22041 Eigenvalues --- 0.22560 0.22933 0.23192 0.23318 0.23689 Eigenvalues --- 0.23900 0.24348 0.24548 0.24770 0.24908 Eigenvalues --- 0.25074 0.25145 0.25519 0.25836 0.26104 Eigenvalues --- 0.27146 0.28433 0.31893 0.33619 0.34119 Eigenvalues --- 0.34451 0.34581 0.34959 0.35207 0.35324 Eigenvalues --- 0.35359 0.35400 0.35457 0.35563 0.35698 Eigenvalues --- 0.35863 0.35952 0.36364 0.36514 0.39596 Eigenvalues --- 0.40296 0.40778 0.41085 0.41739 0.42394 Eigenvalues --- 0.43251 0.43719 0.44558 0.45365 0.45612 Eigenvalues --- 0.46177 0.46468 0.46677 0.46952 0.48874 Eigenvalues --- 0.49481 0.50622 0.51580 0.52110 0.52150 Eigenvalues --- 0.53207 0.54106 0.54732 0.55982 0.56867 Eigenvalues --- 0.59912 0.66195 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.26308731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.27628899D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08540 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 -0.00000 0.00000 -0.00000 -0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 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D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92958 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 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-0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06466 0.00000 0.00000 0.00003 0.00003 -3.06463 D80 0.07637 0.00000 0.00000 0.00003 0.00003 0.07641 D81 0.08929 0.00000 0.00000 0.00004 0.00004 0.08932 D82 -3.05287 0.00000 0.00000 0.00003 0.00003 -3.05283 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.954907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185017 5.343644 7.723418 2 9 0 -0.334117 7.422712 1.451701 3 9 0 2.955964 10.171521 4.811725 4 8 0 2.720121 5.928159 5.038283 5 1 0 1.770439 5.750528 5.006994 6 7 0 5.167101 6.083877 1.617364 7 7 0 4.921044 8.146132 2.518986 8 7 0 4.750318 7.190794 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168820 15.948854 11 6 0 5.168073 7.431324 1.436419 12 6 0 4.896397 5.971335 2.903401 13 6 0 4.418110 7.541568 4.817749 14 6 0 2.919275 7.320713 5.137350 15 6 0 2.016692 8.106829 4.121854 16 6 0 1.203528 7.406194 3.225192 17 6 0 0.442692 8.112283 2.303932 18 6 0 0.410093 9.510521 2.297120 19 6 0 1.250243 10.170818 3.163116 20 6 0 2.055330 9.499670 4.037474 21 6 0 2.567859 7.838285 6.474456 22 6 0 2.204850 7.114838 7.599079 23 6 0 1.744935 5.491776 9.352805 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085450 6.428453 12.149891 27 6 0 0.734275 6.901977 13.404184 28 6 0 0.556930 8.277911 13.604452 29 6 0 0.736418 9.169572 12.537555 30 6 0 1.087118 8.685721 11.287547 31 6 0 0.194523 8.770005 14.897420 32 1 0 5.362264 7.900687 0.481599 33 1 0 4.796895 5.055714 3.467990 34 1 0 1.194181 6.323787 3.179585 35 1 0 -0.316576 10.017957 1.664580 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578743 4.609836 9.955990 38 1 0 1.225324 5.360693 12.018139 39 1 0 0.598303 6.214082 14.231567 40 1 0 0.599356 10.233988 12.694954 41 1 0 1.227919 9.367156 10.456077 42 1 0 4.677160 8.589132 4.958065 43 1 0 5.001283 6.923785 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664214 5.639317 4.208877 4.810200 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471808 3.732312 2.864478 3.653160 9 N 2.602385 7.635490 4.766102 4.205658 4.230723 10 N 9.354797 14.603802 11.592304 11.725909 11.615012 11 C 7.265218 5.502219 4.877991 4.607103 5.207495 12 C 5.565801 5.618915 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632347 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362630 6.286633 26 C 4.688233 10.837665 8.447371 7.314193 7.207619 27 C 6.066643 12.011431 9.458128 8.653335 8.538869 28 C 6.771053 12.215346 9.308769 9.142209 9.043040 29 C 6.317601 11.273585 8.100539 8.407194 8.334771 30 C 5.007782 10.017932 6.901918 7.023116 6.966178 31 C 8.195628 13.523387 10.550405 10.566802 10.460463 32 H 8.311276 5.798131 5.449491 5.624513 6.164705 33 H 5.001347 5.999615 5.600548 2.745901 3.465651 34 H 4.752773 2.555174 4.535727 2.437165 2.000031 35 H 8.050880 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636851 37 H 2.427019 9.159379 7.700164 5.217716 5.082370 38 H 4.400674 10.878114 8.835812 7.160644 7.043101 39 H 6.755097 12.870710 10.485863 9.439298 9.310292 40 H 7.151640 11.626924 8.228171 9.036726 8.976502 41 H 4.957026 9.343426 5.957505 6.588313 6.562533 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917389 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542479 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504429 3.317528 2.957900 4.649028 12.061808 16 C 4.477002 3.855667 3.561110 5.577344 12.911168 17 C 5.187084 4.483640 4.554395 6.619285 13.696531 18 C 5.901955 4.717993 5.056898 6.860351 13.665542 19 C 5.868067 4.241349 4.606466 6.137779 12.895849 20 C 5.216099 3.514284 3.595376 5.044396 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390760 26 C 11.301006 10.507928 9.461360 3.719365 4.831937 27 C 12.619364 11.728790 10.727916 4.859967 3.508612 28 C 13.029112 11.914295 11.030204 5.061412 2.592648 29 C 12.182078 10.905515 10.120240 4.214064 3.512404 30 C 10.813339 9.585292 8.770175 2.828964 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275766 4.200814 3.671068 5.784935 13.146255 35 H 6.749068 5.627290 6.073855 7.770422 14.311125 36 H 6.292051 4.771854 4.192078 2.556544 9.723480 37 H 9.196835 8.887373 7.675361 3.343944 7.714777 38 H 11.146152 10.566500 9.434375 4.079138 5.631119 39 H 13.416743 12.633427 11.584832 5.824414 3.488199 40 H 12.680722 11.251065 10.571945 4.851567 3.494553 41 H 10.218607 8.838976 8.129051 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998214 43 H 3.981588 3.228275 2.077853 4.570558 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349479 3.974878 3.590001 2.570494 1.398616 17 C 4.852372 4.977801 4.738031 3.845556 2.404651 18 C 5.263292 5.746332 5.127820 4.377002 2.807340 19 C 5.082883 5.567544 4.436907 3.847904 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649270 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767733 25 C 10.400502 9.042900 7.011557 6.164720 7.039641 26 C 11.508782 10.011486 8.130558 7.303067 8.254305 27 C 12.773652 11.333835 9.365180 8.560965 9.447641 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078754 10.970463 8.706358 7.933863 8.578610 30 C 10.736500 9.600646 7.366335 6.560867 7.248889 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815795 2.793323 2.177989 35 H 6.068286 6.714530 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561904 5.689039 6.816003 38 H 11.480661 9.845207 8.172864 7.352306 8.397550 39 H 13.641125 12.118576 10.245640 9.450732 10.382708 40 H 12.469271 11.511268 9.158732 8.425353 8.946043 41 H 10.031276 9.057166 6.730590 5.944533 6.506380 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993621 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442497 7.632137 8.228901 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978874 10.009563 10.345644 9.736251 8.728365 27 C 10.202270 11.169847 11.413872 10.762482 9.809610 28 C 10.435853 11.302312 11.375265 10.634157 9.760378 29 C 9.489352 10.292287 10.251304 9.441748 8.608128 30 C 8.164087 9.024936 9.053532 8.260660 7.359586 31 C 11.794871 12.613094 12.623881 11.864683 11.042347 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300697 5.445799 6.360839 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298222 8.491863 9.167373 8.784962 7.691972 38 H 9.027760 10.126676 10.601126 10.077169 9.028346 39 H 11.087278 12.078736 12.382769 11.772485 10.809142 40 H 9.901405 10.606579 10.424690 9.554244 8.809713 41 H 7.492107 8.285455 8.201096 7.337142 6.473070 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293826 6.643468 7.240343 8.685826 34 H 3.877741 4.602080 6.253337 6.588728 7.958012 35 H 6.017129 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854336 2.718672 2.747685 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950467 6.186651 5.913619 4.627111 3.406978 41 H 4.470592 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929363 7.120867 43 H 2.774187 3.498324 5.239632 5.405989 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514298 13.762591 13.980086 12.975153 11.647389 33 H 9.541208 10.892269 11.450229 10.754920 9.385354 34 H 8.971576 10.251256 10.625562 9.791815 8.445665 35 H 11.171032 12.191469 12.097575 10.956739 9.815636 36 H 6.257588 7.326760 7.313278 6.217132 4.919643 37 H 2.892042 4.225764 5.273533 5.307088 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324138 9.472580 9.582963 8.562419 7.277368 43 H 7.728051 8.977303 9.336689 8.525134 7.200934 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012117 5.209477 3.830239 0.000000 35 H 13.301378 6.175071 7.350083 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719552 7.255994 7.000370 10.079061 38 H 4.579980 12.516292 9.271147 8.890925 11.457038 39 H 2.671917 14.649286 11.611399 11.068578 13.161901 40 H 2.675443 13.315240 11.382914 10.304647 11.070444 41 H 4.598915 10.896493 8.953183 7.887368 8.949828 42 H 10.904931 4.580619 3.836626 4.519504 6.150283 43 H 10.710536 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615565 2.222870 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537868 6.331841 4.959730 4.303583 0.000000 41 H 4.106028 4.796379 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496036 10.405565 8.899072 43 H 3.321997 6.072243 7.688393 9.799416 9.056380 41 42 43 41 H 0.000000 42 H 6.536874 0.000000 43 H 6.686806 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436779267 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1702 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2847 2602. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000384 0.000000000 -0.000000029 2 9 -0.000000813 -0.000000222 0.000000370 3 9 -0.000000644 0.000000117 -0.000000088 4 8 -0.000000077 0.000000103 -0.000000117 5 1 -0.000000082 -0.000000020 0.000000033 6 7 -0.000000636 0.000000438 -0.000000469 7 7 -0.000000722 0.000000413 -0.000000403 8 7 -0.000000483 0.000000350 -0.000000418 9 7 0.000000251 -0.000000057 0.000000069 10 7 0.000001180 -0.000000397 0.000000368 11 6 -0.000000813 0.000000414 -0.000000455 12 6 -0.000000406 0.000000370 -0.000000433 13 6 -0.000000310 0.000000305 -0.000000347 14 6 -0.000000249 0.000000085 -0.000000107 15 6 -0.000000476 0.000000040 0.000000024 16 6 -0.000000534 -0.000000074 0.000000149 17 6 -0.000000766 -0.000000153 0.000000271 18 6 -0.000000940 -0.000000151 0.000000282 19 6 -0.000000858 -0.000000017 0.000000201 20 6 -0.000000625 0.000000027 0.000000048 21 6 -0.000000097 0.000000078 -0.000000045 22 6 0.000000163 -0.000000036 -0.000000025 23 6 0.000000622 -0.000000074 0.000000027 24 6 0.000000531 -0.000000113 0.000000067 25 6 0.000000662 -0.000000170 0.000000120 26 6 0.000000930 -0.000000204 0.000000159 27 6 0.000001059 -0.000000248 0.000000197 28 6 0.000000927 -0.000000279 0.000000264 29 6 0.000000672 -0.000000267 0.000000256 30 6 0.000000532 -0.000000177 0.000000188 31 6 0.000001088 -0.000000357 0.000000288 32 1 -0.000001013 0.000000473 -0.000000479 33 1 -0.000000221 0.000000360 -0.000000440 34 1 -0.000000416 -0.000000069 0.000000127 35 1 -0.000001088 -0.000000208 0.000000401 36 1 -0.000000204 0.000000052 -0.000000041 37 1 0.000000816 -0.000000102 0.000000039 38 1 0.000001034 -0.000000184 0.000000107 39 1 0.000001273 -0.000000292 0.000000211 40 1 0.000000568 -0.000000269 0.000000271 41 1 0.000000332 -0.000000162 0.000000168 42 1 -0.000000418 0.000000327 -0.000000367 43 1 -0.000000134 0.000000353 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000008 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= -3.50D-11 DEPred=-1.95D-12 R= 1.79D+01 Trust test= 1.79D+01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00073 0.00351 0.00418 0.00476 0.00879 Eigenvalues --- 0.01240 0.01507 0.01532 0.01708 0.01787 Eigenvalues --- 0.01818 0.01878 0.01958 0.02021 0.02060 Eigenvalues --- 0.02064 0.02083 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02269 Eigenvalues --- 0.02290 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02555 0.03481 0.04616 0.04746 0.04957 Eigenvalues --- 0.05516 0.06157 0.06421 0.07254 0.07397 Eigenvalues --- 0.07847 0.08248 0.09477 0.12601 0.12805 Eigenvalues --- 0.15501 0.15576 0.15828 0.15908 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16033 0.16117 Eigenvalues --- 0.16227 0.16605 0.19075 0.20609 0.22041 Eigenvalues --- 0.22559 0.22935 0.23193 0.23322 0.23690 Eigenvalues --- 0.23898 0.24348 0.24549 0.24770 0.24908 Eigenvalues --- 0.25075 0.25145 0.25518 0.25836 0.26100 Eigenvalues --- 0.27154 0.28435 0.31897 0.33627 0.34129 Eigenvalues --- 0.34455 0.34581 0.34958 0.35209 0.35323 Eigenvalues --- 0.35359 0.35400 0.35457 0.35564 0.35697 Eigenvalues --- 0.35864 0.35952 0.36395 0.36516 0.39605 Eigenvalues --- 0.40315 0.40776 0.41076 0.41748 0.42395 Eigenvalues --- 0.43263 0.43727 0.44563 0.45367 0.45607 Eigenvalues --- 0.46178 0.46472 0.46682 0.46958 0.48867 Eigenvalues --- 0.49520 0.50613 0.51575 0.52138 0.52150 Eigenvalues --- 0.53212 0.54101 0.54731 0.55976 0.56863 Eigenvalues --- 0.59909 0.66191 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.75836144D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.29270119D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89544 0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 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0.01058 D27 -3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06463 -0.00000 0.00000 -0.00002 -0.00002 -3.06465 D80 0.07641 -0.00000 0.00000 -0.00002 -0.00002 0.07638 D81 0.08932 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-0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.026793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185023 5.343645 7.723419 2 9 0 -0.334117 7.422698 1.451702 3 9 0 2.955955 10.171522 4.811723 4 8 0 2.720126 5.928159 5.038284 5 1 0 1.770445 5.750525 5.006995 6 7 0 5.167103 6.083884 1.617364 7 7 0 4.921042 8.146139 2.518985 8 7 0 4.750318 7.190800 3.460535 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100249 9.168822 15.948854 11 6 0 5.168073 7.431331 1.436418 12 6 0 4.896400 5.971342 2.903401 13 6 0 4.418110 7.541574 4.817748 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016690 8.106826 4.121853 16 6 0 1.203528 7.406188 3.225192 17 6 0 0.442690 8.112273 2.303931 18 6 0 0.410086 9.510511 2.297119 19 6 0 1.250234 10.170812 3.163114 20 6 0 2.055323 9.499667 4.037473 21 6 0 2.567859 7.838285 6.474457 22 6 0 2.204851 7.114838 7.599080 23 6 0 1.744941 5.491776 9.352807 24 6 0 1.633886 6.832181 9.733938 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085423 6.428451 12.149885 27 6 0 0.734249 6.901975 13.404178 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736446 9.169575 12.537561 30 6 0 1.087145 8.685723 11.287554 31 6 0 0.194524 8.770006 14.897420 32 1 0 5.362262 7.900694 0.481599 33 1 0 4.796900 5.055720 3.467990 34 1 0 1.194186 6.323780 3.179586 35 1 0 -0.316584 10.017944 1.664578 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578753 4.609836 9.955991 38 1 0 1.225274 5.360689 12.018128 39 1 0 0.598255 6.214078 14.231556 40 1 0 0.599405 10.233993 12.694965 41 1 0 1.227966 9.367160 10.456089 42 1 0 4.677156 8.589138 4.958064 43 1 0 5.001285 6.923793 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664212 5.639317 4.208876 4.810199 7 N 6.513517 5.411022 3.635986 4.013768 4.674978 8 N 5.307062 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592302 11.725909 11.615013 11 C 7.265218 5.502218 4.877991 4.607104 5.207495 12 C 5.565801 5.618912 5.004851 3.048895 3.774316 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175375 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706098 3.604334 2.372213 4.865896 4.817619 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204382 2.869040 2.961244 23 C 1.694261 8.395142 6.632346 4.444831 4.353583 24 C 2.561577 8.533298 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286634 26 C 4.688233 10.837654 8.447372 7.314193 7.207615 27 C 6.066644 12.011422 9.458128 8.653335 8.538866 28 C 6.771053 12.215347 9.308768 9.142209 9.043040 29 C 6.317601 11.273596 8.100536 8.407195 8.334776 30 C 5.007782 10.017944 6.901915 7.023116 6.966183 31 C 8.195628 13.523388 10.550404 10.566802 10.460463 32 H 8.311276 5.798130 5.449491 5.624514 6.164705 33 H 5.001348 5.999612 5.600547 2.745900 3.465649 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217715 5.082370 38 H 4.400674 10.878094 8.835815 7.160644 7.043093 39 H 6.755097 12.870694 10.485865 9.439297 9.310287 40 H 7.151640 11.626943 8.228167 9.036726 8.976508 41 H 4.957027 9.343448 5.957500 6.588313 6.562541 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917390 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317528 2.957900 4.649028 12.061808 16 C 4.477000 3.855667 3.561109 5.577344 12.911169 17 C 5.187082 4.483641 4.554394 6.619285 13.696532 18 C 5.901953 4.717993 5.056897 6.860351 13.665543 19 C 5.868065 4.241349 4.606465 6.137780 12.895849 20 C 5.216098 3.514284 3.595375 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989642 6.829191 2.306809 7.773882 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437984 5.390761 26 C 11.301011 10.507933 9.461366 3.719365 4.831937 27 C 12.619368 11.728794 10.727921 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061411 2.592648 29 C 12.182074 10.905509 10.120234 4.214063 3.512404 30 C 10.813334 9.585286 8.770169 2.828962 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275764 4.200815 3.671067 5.784935 13.146256 35 H 6.749066 5.627290 6.073854 7.770423 14.311127 36 H 6.292050 4.771854 4.192077 2.556544 9.723479 37 H 9.196835 8.887373 7.675361 3.343944 7.714778 38 H 11.146161 10.566510 9.434386 4.079139 5.631119 39 H 13.416749 12.633434 11.584840 5.824415 3.488199 40 H 12.680714 11.251055 10.571935 4.851565 3.494553 41 H 10.218598 8.838966 8.129040 2.462087 5.654553 42 H 4.204358 2.490950 2.050195 4.792605 11.998212 43 H 3.981588 3.228274 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349478 3.974876 3.590000 2.570494 1.398616 17 C 4.852371 4.977799 4.738031 3.845556 2.404651 18 C 5.263290 5.746330 5.127820 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847904 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649271 4.742800 5.854504 24 C 9.038710 7.618482 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011557 6.164719 7.039641 26 C 11.508787 10.011492 8.130564 7.303068 8.254302 27 C 12.773656 11.333839 9.365186 8.560966 9.447639 28 C 13.039954 11.775558 9.625854 8.842439 9.595825 29 C 12.078749 10.970459 8.706351 7.933862 8.578613 30 C 10.736496 9.600641 7.366328 6.560866 7.248892 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179277 34 H 4.478513 3.729193 3.815794 2.793323 2.177989 35 H 6.068285 6.714527 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908668 2.193845 2.672157 37 H 9.665773 7.911985 6.561904 5.689039 6.816003 38 H 11.480670 9.845217 8.172877 7.352308 8.397545 39 H 13.641132 12.118584 10.245648 9.450733 10.382704 40 H 12.469263 11.511259 9.158721 8.425351 8.946048 41 H 10.031267 9.057156 6.730577 5.944531 6.506386 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442496 7.632136 8.228900 7.774986 6.664256 24 C 6.548164 7.632992 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413068 26 C 8.978868 10.009554 10.345636 9.736246 8.728363 27 C 10.202265 11.169839 11.413865 10.762478 9.809608 28 C 10.435853 11.302312 11.375265 10.634157 9.760378 29 C 9.489358 10.292296 10.251313 9.441753 8.608130 30 C 8.164094 9.024945 9.053541 8.260666 7.359589 31 C 11.794871 12.613094 12.623882 11.864683 11.042347 32 H 5.006687 5.250510 5.514677 5.408580 5.112416 33 H 4.300694 5.445796 6.360836 6.231850 5.252544 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898344 2.685681 37 H 7.298221 8.491862 9.167373 8.784962 7.691972 38 H 9.027749 10.126661 10.601111 10.077161 9.028343 39 H 11.087269 12.078724 12.382757 11.772477 10.809138 40 H 9.901416 10.606594 10.424705 9.554253 8.809717 41 H 7.492120 8.285473 8.201113 7.337154 6.473076 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472066 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699866 4.228240 32 H 6.612634 7.825941 9.878574 10.032362 11.374396 33 H 4.663704 5.293825 6.643468 7.240343 8.685826 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017130 7.071348 9.156688 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218787 4.854338 2.718671 2.747686 2.166441 39 H 8.166393 6.883478 5.063477 4.656518 3.406753 40 H 6.950464 6.186649 5.913620 4.627111 3.406978 41 H 4.470589 3.766929 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124158 5.929364 7.120867 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514302 13.762595 13.980086 12.975148 11.647384 33 H 9.541214 10.892274 11.450229 10.754916 9.385350 34 H 8.971570 10.251251 10.625562 9.791822 8.445672 35 H 11.171023 12.191461 12.097576 10.956750 9.815647 36 H 6.257590 7.326761 7.313277 6.217129 4.919640 37 H 2.892041 4.225764 5.273535 5.307090 4.315969 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324146 9.472586 9.582962 8.562411 7.277359 43 H 7.728061 8.977311 9.336689 8.525125 7.200925 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830235 0.000000 35 H 13.301379 6.175069 7.350080 4.269019 0.000000 36 H 8.629440 6.802323 5.445444 4.513847 5.832921 37 H 6.606120 10.719553 7.255994 7.000369 10.079061 38 H 4.579980 12.516301 9.271158 8.890913 11.457021 39 H 2.671917 14.649292 11.611407 11.068569 13.161887 40 H 2.675443 13.315232 11.382906 10.304658 11.070463 41 H 4.598915 10.896485 8.953174 7.887382 8.949850 42 H 10.904930 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615568 2.222866 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537863 6.331843 4.959729 4.303583 0.000000 41 H 4.106022 4.796382 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496050 10.405575 8.899058 43 H 3.321997 6.072244 7.688413 9.799429 9.056366 41 42 43 41 H 0.000000 42 H 6.536857 0.000000 43 H 6.686787 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437206988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000021 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1737 545. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000000025 -0.000000046 2 9 -0.000000801 -0.000000205 0.000000384 3 9 -0.000000614 0.000000123 -0.000000089 4 8 -0.000000102 0.000000082 -0.000000102 5 1 -0.000000055 -0.000000017 0.000000036 6 7 -0.000000621 0.000000422 -0.000000476 7 7 -0.000000743 0.000000371 -0.000000417 8 7 -0.000000473 0.000000349 -0.000000379 9 7 0.000000271 -0.000000062 0.000000034 10 7 0.000001184 -0.000000398 0.000000364 11 6 -0.000000805 0.000000451 -0.000000463 12 6 -0.000000421 0.000000392 -0.000000445 13 6 -0.000000311 0.000000286 -0.000000342 14 6 -0.000000221 0.000000136 -0.000000128 15 6 -0.000000513 0.000000031 0.000000014 16 6 -0.000000542 -0.000000029 0.000000134 17 6 -0.000000746 -0.000000157 0.000000277 18 6 -0.000000919 -0.000000147 0.000000295 19 6 -0.000000865 -0.000000064 0.000000174 20 6 -0.000000686 0.000000013 0.000000052 21 6 -0.000000089 0.000000038 -0.000000087 22 6 0.000000152 0.000000016 0.000000011 23 6 0.000000614 -0.000000085 0.000000039 24 6 0.000000508 -0.000000095 0.000000068 25 6 0.000000670 -0.000000165 0.000000134 26 6 0.000000935 -0.000000209 0.000000150 27 6 0.000001074 -0.000000255 0.000000219 28 6 0.000000936 -0.000000294 0.000000250 29 6 0.000000655 -0.000000247 0.000000237 30 6 0.000000531 -0.000000188 0.000000174 31 6 0.000001068 -0.000000344 0.000000327 32 1 -0.000001011 0.000000469 -0.000000482 33 1 -0.000000224 0.000000364 -0.000000433 34 1 -0.000000417 -0.000000048 0.000000131 35 1 -0.000001085 -0.000000218 0.000000415 36 1 -0.000000199 0.000000058 -0.000000046 37 1 0.000000812 -0.000000125 0.000000052 38 1 0.000001044 -0.000000186 0.000000110 39 1 0.000001277 -0.000000290 0.000000218 40 1 0.000000561 -0.000000269 0.000000273 41 1 0.000000322 -0.000000163 0.000000164 42 1 -0.000000409 0.000000325 -0.000000366 43 1 -0.000000136 0.000000358 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000448 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 0.000000010 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= 3.91D-11 DEPred=-1.03D-12 R=-3.81D+01 Trust test=-3.81D+01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00340 0.00416 0.00477 0.00877 Eigenvalues --- 0.01239 0.01509 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01881 0.01960 0.02021 0.02060 Eigenvalues --- 0.02064 0.02086 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02279 Eigenvalues --- 0.02291 0.02325 0.02399 0.02482 0.02508 Eigenvalues --- 0.02556 0.03484 0.04614 0.04748 0.04954 Eigenvalues --- 0.05516 0.06148 0.06419 0.07253 0.07395 Eigenvalues --- 0.07846 0.08248 0.09479 0.12600 0.12803 Eigenvalues --- 0.15505 0.15567 0.15831 0.15908 0.15973 Eigenvalues --- 0.15993 0.16003 0.16007 0.16033 0.16117 Eigenvalues --- 0.16227 0.16613 0.19072 0.20573 0.22042 Eigenvalues --- 0.22558 0.22937 0.23196 0.23328 0.23692 Eigenvalues --- 0.23900 0.24349 0.24552 0.24773 0.24907 Eigenvalues --- 0.25074 0.25147 0.25518 0.25836 0.26102 Eigenvalues --- 0.27169 0.28433 0.31900 0.33641 0.34126 Eigenvalues --- 0.34455 0.34581 0.34958 0.35210 0.35323 Eigenvalues --- 0.35359 0.35400 0.35457 0.35564 0.35699 Eigenvalues --- 0.35863 0.35954 0.36388 0.36516 0.39625 Eigenvalues --- 0.40325 0.40773 0.41066 0.41749 0.42395 Eigenvalues --- 0.43273 0.43722 0.44565 0.45363 0.45613 Eigenvalues --- 0.46176 0.46469 0.46680 0.46953 0.48870 Eigenvalues --- 0.49510 0.50608 0.51577 0.52146 0.52167 Eigenvalues --- 0.53206 0.54102 0.54729 0.55977 0.56866 Eigenvalues --- 0.59904 0.66185 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.31301106D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.71543396D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06465 0.00000 0.00000 0.00004 0.00004 -3.06461 D80 0.07638 0.00000 0.00000 0.00004 0.00004 0.07642 D81 0.08929 0.00000 0.00000 0.00005 0.00005 0.08934 D82 -3.05286 0.00000 0.00000 0.00004 0.00004 -3.05281 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.271111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185012 5.343645 7.723417 2 9 0 -0.334115 7.422721 1.451697 3 9 0 2.955969 10.171521 4.811726 4 8 0 2.720115 5.928160 5.038282 5 1 0 1.770433 5.750531 5.006992 6 7 0 5.167099 6.083871 1.617366 7 7 0 4.921047 8.146127 2.518987 8 7 0 4.750317 7.190789 3.460536 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168818 15.948855 11 6 0 5.168075 7.431319 1.436420 12 6 0 4.896393 5.971330 2.903402 13 6 0 4.418109 7.541564 4.817750 14 6 0 2.919272 7.320713 5.137349 15 6 0 2.016693 8.106832 4.121853 16 6 0 1.203528 7.406199 3.225190 17 6 0 0.442695 8.112290 2.303929 18 6 0 0.410100 9.510528 2.297118 19 6 0 1.250250 10.170823 3.163115 20 6 0 2.055334 9.499672 4.037474 21 6 0 2.567857 7.838285 6.474456 22 6 0 2.204847 7.114839 7.599079 23 6 0 1.744931 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085471 6.428454 12.149896 27 6 0 0.734296 6.901978 13.404190 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736399 9.169570 12.537551 30 6 0 1.087098 8.685719 11.287543 31 6 0 0.194524 8.770003 14.897421 32 1 0 5.362268 7.900681 0.481601 33 1 0 4.796889 5.055709 3.467991 34 1 0 1.194179 6.323792 3.179582 35 1 0 -0.316567 10.017966 1.664577 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578736 4.609837 9.955988 38 1 0 1.225363 5.360697 12.018147 39 1 0 0.598341 6.214084 14.231576 40 1 0 0.599321 10.233984 12.694947 41 1 0 1.227883 9.367153 10.456070 42 1 0 4.677161 8.589127 4.958066 43 1 0 5.001280 6.923780 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664214 5.639318 4.208876 4.810200 7 N 6.513515 5.411021 3.635987 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635493 4.766102 4.205658 4.230723 10 N 9.354796 14.603806 11.592305 11.725909 11.615012 11 C 7.265217 5.502218 4.877992 4.607103 5.207495 12 C 5.565799 5.618915 5.004852 3.048895 3.774318 13 C 4.273228 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395146 6.632346 4.444831 4.353584 24 C 2.561577 8.533302 6.093214 4.903706 4.851043 25 C 3.994579 9.756606 7.090989 6.362629 6.286634 26 C 4.688232 10.837677 8.447369 7.314193 7.207623 27 C 6.066643 12.011442 9.458127 8.653335 8.538872 28 C 6.771053 12.215350 9.308770 9.142209 9.043040 29 C 6.317600 11.273581 8.100541 8.407194 8.334769 30 C 5.007781 10.017928 6.901920 7.023115 6.966175 31 C 8.195628 13.523391 10.550406 10.566802 10.460463 32 H 8.311274 5.798130 5.449493 5.624513 6.164705 33 H 5.001345 5.999615 5.600548 2.745900 3.465651 34 H 4.752775 2.555174 4.535727 2.437165 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159382 7.700164 5.217716 5.082371 38 H 4.400673 10.878133 8.835809 7.160644 7.043107 39 H 6.755096 12.870726 10.485862 9.439298 9.310297 40 H 7.151640 11.626915 8.228175 9.036726 8.976497 41 H 4.957026 9.343413 5.957508 6.588312 6.562527 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917386 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577338 14.374306 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649029 12.061810 16 C 4.477002 3.855666 3.561110 5.577346 12.911171 17 C 5.187085 4.483640 4.554395 6.619287 13.696535 18 C 5.901956 4.717993 5.056898 6.860353 13.665546 19 C 5.868068 4.241349 4.606466 6.137781 12.895852 20 C 5.216100 3.514284 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829189 2.306809 7.773880 24 C 8.883823 8.036628 7.014008 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.301001 10.507923 9.461355 3.719364 4.831937 27 C 12.619360 11.728786 10.727911 4.859966 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182080 10.905518 10.120243 4.214065 3.512403 30 C 10.813341 9.585296 8.770178 2.828964 4.834357 31 C 14.432660 13.264798 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275766 4.200813 3.671068 5.784936 13.146257 35 H 6.749069 5.627290 6.073855 7.770425 14.311130 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675359 3.343944 7.714775 38 H 11.146143 10.566491 9.434365 4.079136 5.631120 39 H 13.416736 12.633421 11.584825 5.824413 3.488199 40 H 12.680727 11.251072 10.571951 4.851568 3.494553 41 H 10.218612 8.838984 8.129058 2.462091 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570556 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974878 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263292 5.746332 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194197 5.649269 4.742800 5.854505 24 C 9.038709 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042899 7.011555 6.164720 7.039642 26 C 11.508777 10.011481 8.130551 7.303066 8.254308 27 C 12.773648 11.333829 9.365175 8.560964 9.447645 28 C 13.039954 11.775557 9.625854 8.842440 9.595827 29 C 12.078757 10.970466 8.706361 7.933864 8.578610 30 C 10.736504 9.600649 7.366339 6.560868 7.248888 31 C 14.412731 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815794 2.793323 2.177989 35 H 6.068286 6.714530 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911984 6.561902 5.689039 6.816005 38 H 11.480653 9.845197 8.172853 7.352304 8.397555 39 H 13.641119 12.118569 10.245631 9.450731 10.382713 40 H 12.469277 11.511272 9.158739 8.425355 8.946042 41 H 10.031283 9.057172 6.730599 5.944535 6.506376 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288917 23 C 6.442500 7.632140 8.228904 7.774988 6.664257 24 C 6.548167 7.632996 7.998591 7.380338 6.304190 25 C 7.851429 8.846642 9.090265 8.413625 7.413070 26 C 8.978881 10.009572 10.345653 9.736257 8.728368 27 C 10.202277 11.169856 11.413881 10.762488 9.809614 28 C 10.435855 11.302315 11.375269 10.634159 9.760380 29 C 9.489350 10.292285 10.251302 9.441747 8.608128 30 C 8.164084 9.024932 9.053529 8.260659 7.359586 31 C 11.794873 12.613097 12.623885 11.864686 11.042349 32 H 5.006686 5.250510 5.514678 5.408581 5.112418 33 H 4.300698 5.445799 6.360839 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298224 8.491866 9.167376 8.784964 7.691973 38 H 9.027771 10.126691 10.601139 10.077178 9.028350 39 H 11.087287 12.078749 12.382781 11.772493 10.809146 40 H 9.901400 10.606572 10.424684 9.554240 8.809712 41 H 7.492099 8.285445 8.201086 7.337136 6.473068 42 H 4.058116 5.020211 5.112479 4.179393 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736461 3.022578 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968492 3.758871 2.422725 30 C 5.106525 4.161947 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032360 11.374395 33 H 4.663704 5.293824 6.643465 7.240341 8.685823 34 H 3.877741 4.602082 6.253340 6.588730 7.958014 35 H 6.017130 7.071350 9.156692 8.892021 9.919586 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940983 38 H 6.218781 4.854335 2.718673 2.747685 2.166440 39 H 8.166391 6.883476 5.063478 4.656517 3.406753 40 H 6.950469 6.186651 5.913618 4.627111 3.406977 41 H 4.470594 3.766932 4.062398 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929362 7.120865 43 H 2.774187 3.498322 5.239629 5.405987 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514294 13.762588 13.980086 12.975156 11.647392 33 H 9.541202 10.892263 11.450227 10.754922 9.385356 34 H 8.971583 10.251263 10.625564 9.791813 8.445662 35 H 11.171044 12.191480 12.097579 10.956736 9.815632 36 H 6.257587 7.326759 7.313278 6.217134 4.919645 37 H 2.892043 4.225764 5.273532 5.307086 4.315966 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324131 9.472574 9.582962 8.562424 7.277373 43 H 7.728041 8.977294 9.336687 8.525138 7.200940 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012119 5.209476 3.830239 0.000000 35 H 13.301382 6.175071 7.350084 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606117 10.719551 7.255992 7.000372 10.079064 38 H 4.579980 12.516285 9.271137 8.890937 11.457055 39 H 2.671917 14.649281 11.611391 11.068588 13.161916 40 H 2.675443 13.315246 11.382918 10.304641 11.070436 41 H 4.598915 10.896499 8.953189 7.887360 8.949817 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710534 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615562 2.222872 0.000000 39 H 8.329430 4.670700 2.453710 0.000000 40 H 6.537871 6.331839 4.959730 4.303583 0.000000 41 H 4.106032 4.796377 4.300207 4.959094 2.481745 42 H 2.686456 7.100297 8.496023 10.405556 8.899082 43 H 3.321997 6.072241 7.688377 9.799403 9.056390 41 42 43 41 H 0.000000 42 H 6.536886 0.000000 43 H 6.686818 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436410657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2913 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 1956 1839. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000387 -0.000000011 -0.000000034 2 9 -0.000000816 -0.000000222 0.000000374 3 9 -0.000000619 0.000000144 -0.000000062 4 8 -0.000000097 0.000000094 -0.000000116 5 1 -0.000000067 -0.000000024 0.000000034 6 7 -0.000000642 0.000000438 -0.000000468 7 7 -0.000000724 0.000000411 -0.000000395 8 7 -0.000000493 0.000000368 -0.000000411 9 7 0.000000251 -0.000000051 0.000000055 10 7 0.000001179 -0.000000397 0.000000372 11 6 -0.000000809 0.000000405 -0.000000452 12 6 -0.000000399 0.000000362 -0.000000444 13 6 -0.000000305 0.000000309 -0.000000356 14 6 -0.000000219 0.000000090 -0.000000141 15 6 -0.000000488 0.000000027 0.000000032 16 6 -0.000000520 -0.000000087 0.000000173 17 6 -0.000000764 -0.000000138 0.000000259 18 6 -0.000000946 -0.000000131 0.000000295 19 6 -0.000000872 -0.000000017 0.000000173 20 6 -0.000000656 -0.000000000 0.000000019 21 6 -0.000000106 0.000000098 -0.000000026 22 6 0.000000157 -0.000000029 -0.000000020 23 6 0.000000619 -0.000000084 0.000000046 24 6 0.000000540 -0.000000121 0.000000048 25 6 0.000000658 -0.000000180 0.000000131 26 6 0.000000925 -0.000000204 0.000000164 27 6 0.000001056 -0.000000270 0.000000189 28 6 0.000000921 -0.000000268 0.000000282 29 6 0.000000681 -0.000000260 0.000000244 30 6 0.000000533 -0.000000165 0.000000196 31 6 0.000001095 -0.000000361 0.000000268 32 1 -0.000001015 0.000000473 -0.000000473 33 1 -0.000000219 0.000000360 -0.000000444 34 1 -0.000000412 -0.000000067 0.000000124 35 1 -0.000001075 -0.000000217 0.000000409 36 1 -0.000000203 0.000000047 -0.000000040 37 1 0.000000816 -0.000000094 0.000000036 38 1 0.000001030 -0.000000178 0.000000110 39 1 0.000001270 -0.000000291 0.000000210 40 1 0.000000571 -0.000000269 0.000000272 41 1 0.000000335 -0.000000162 0.000000173 42 1 -0.000000420 0.000000318 -0.000000363 43 1 -0.000000138 0.000000355 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000013 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= -5.91D-12 DEPred=-3.27D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00073 0.00358 0.00420 0.00473 0.00878 Eigenvalues --- 0.01242 0.01507 0.01533 0.01709 0.01787 Eigenvalues --- 0.01819 0.01878 0.01958 0.02021 0.02060 Eigenvalues --- 0.02064 0.02081 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02265 Eigenvalues --- 0.02290 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02555 0.03482 0.04609 0.04747 0.04955 Eigenvalues --- 0.05516 0.06167 0.06419 0.07259 0.07401 Eigenvalues --- 0.07850 0.08248 0.09479 0.12607 0.12810 Eigenvalues --- 0.15495 0.15576 0.15828 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16034 0.16117 Eigenvalues --- 0.16227 0.16602 0.19074 0.20605 0.22041 Eigenvalues --- 0.22558 0.22938 0.23191 0.23337 0.23693 Eigenvalues --- 0.23897 0.24349 0.24557 0.24775 0.24907 Eigenvalues --- 0.25075 0.25146 0.25519 0.25836 0.26099 Eigenvalues --- 0.27173 0.28443 0.31900 0.33643 0.34130 Eigenvalues --- 0.34458 0.34578 0.34958 0.35210 0.35324 Eigenvalues --- 0.35359 0.35401 0.35457 0.35564 0.35698 Eigenvalues --- 0.35865 0.35955 0.36409 0.36513 0.39623 Eigenvalues --- 0.40353 0.40771 0.41069 0.41750 0.42395 Eigenvalues --- 0.43291 0.43727 0.44565 0.45367 0.45613 Eigenvalues --- 0.46176 0.46469 0.46680 0.46954 0.48864 Eigenvalues --- 0.49535 0.50609 0.51581 0.52149 0.52200 Eigenvalues --- 0.53203 0.54098 0.54725 0.55979 0.56864 Eigenvalues --- 0.59907 0.66196 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.16532875D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.34831800D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 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0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06461 -0.00000 0.00000 -0.00005 -0.00005 -3.06466 D80 0.07642 -0.00000 0.00000 -0.00005 -0.00005 0.07637 D81 0.08934 -0.00000 0.00000 -0.00006 -0.00006 0.08928 D82 -3.05281 -0.00000 0.00000 -0.00006 -0.00006 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.849324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185026 5.343645 7.723420 2 9 0 -0.334116 7.422692 1.451700 3 9 0 2.955949 10.171522 4.811723 4 8 0 2.720128 5.928160 5.038285 5 1 0 1.770446 5.750524 5.006995 6 7 0 5.167104 6.083887 1.617365 7 7 0 4.921042 8.146142 2.518986 8 7 0 4.750318 7.190803 3.460535 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100247 9.168822 15.948855 11 6 0 5.168073 7.431334 1.436419 12 6 0 4.896401 5.971344 2.903401 13 6 0 4.418109 7.541577 4.817749 14 6 0 2.919275 7.320715 5.137350 15 6 0 2.016689 8.106825 4.121853 16 6 0 1.203528 7.406185 3.225191 17 6 0 0.442690 8.112269 2.303930 18 6 0 0.410084 9.510506 2.297117 19 6 0 1.250230 10.170809 3.163113 20 6 0 2.055319 9.499665 4.037472 21 6 0 2.567857 7.838286 6.474456 22 6 0 2.204852 7.114839 7.599080 23 6 0 1.744943 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085412 6.428449 12.149883 27 6 0 0.734238 6.901974 13.404176 28 6 0 0.556932 8.277912 13.604453 29 6 0 0.736458 9.169576 12.537564 30 6 0 1.087157 8.685724 11.287557 31 6 0 0.194526 8.770006 14.897420 32 1 0 5.362263 7.900697 0.481599 33 1 0 4.796901 5.055723 3.467990 34 1 0 1.194188 6.323777 3.179585 35 1 0 -0.316587 10.017938 1.664575 36 1 0 2.580433 8.915163 6.605642 37 1 0 1.578757 4.609836 9.955992 38 1 0 1.225253 5.360687 12.018123 39 1 0 0.598236 6.214076 14.231552 40 1 0 0.599426 10.233995 12.694970 41 1 0 1.227986 9.367161 10.456094 42 1 0 4.677154 8.589141 4.958064 43 1 0 5.001285 6.923797 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664209 5.639317 4.208876 4.810199 7 N 6.513517 5.411022 3.635987 4.013768 4.674979 8 N 5.307062 5.471806 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205657 4.230723 10 N 9.354797 14.603806 11.592302 11.725909 11.615014 11 C 7.265218 5.502217 4.877991 4.607104 5.207495 12 C 5.565801 5.618910 5.004851 3.048894 3.774316 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529084 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175374 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830268 19 C 6.706099 3.604334 2.372213 4.865896 4.817618 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204381 2.869040 2.961244 23 C 1.694261 8.395143 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093213 4.903706 4.851043 25 C 3.994580 9.756603 7.090988 6.362629 6.286634 26 C 4.688233 10.837652 8.447372 7.314193 7.207614 27 C 6.066644 12.011420 9.458129 8.653335 8.538865 28 C 6.771054 12.215350 9.308768 9.142209 9.043041 29 C 6.317601 11.273603 8.100535 8.407195 8.334778 30 C 5.007782 10.017951 6.901914 7.023116 6.966185 31 C 8.195629 13.523391 10.550403 10.566802 10.460464 32 H 8.311276 5.798130 5.449492 5.624515 6.164706 33 H 5.001347 5.999609 5.600547 2.745899 3.465648 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050881 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222070 3.376138 3.636851 37 H 2.427018 9.159379 7.700164 5.217715 5.082370 38 H 4.400674 10.878088 8.835817 7.160644 7.043090 39 H 6.755097 12.870689 10.485865 9.439297 9.310285 40 H 7.151641 11.626953 8.228165 9.036726 8.976512 41 H 4.957027 9.343459 5.957498 6.588313 6.562545 42 H 4.938739 6.226397 2.342625 3.304120 4.063138 43 H 3.917389 6.719472 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504427 3.317529 2.957899 4.649029 12.061809 16 C 4.476998 3.855667 3.561109 5.577345 12.911171 17 C 5.187080 4.483641 4.554393 6.619286 13.696534 18 C 5.901951 4.717993 5.056896 6.860353 13.665545 19 C 5.868064 4.241349 4.606465 6.137781 12.895851 20 C 5.216097 3.514284 3.595375 5.044397 12.109375 21 C 5.781465 4.612809 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989642 6.829191 2.306809 7.773882 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437984 5.390761 26 C 11.301012 10.507935 9.461368 3.719366 4.831937 27 C 12.619370 11.728795 10.727922 4.859967 3.508612 28 C 13.029111 11.914294 11.030203 5.061411 2.592648 29 C 12.182072 10.905507 10.120231 4.214063 3.512403 30 C 10.813332 9.585284 8.770166 2.828962 4.834357 31 C 14.432659 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275763 4.200815 3.671066 5.784936 13.146258 35 H 6.749064 5.627290 6.073853 7.770425 14.311130 36 H 6.292050 4.771855 4.192077 2.556544 9.723478 37 H 9.196835 8.887372 7.675360 3.343944 7.714779 38 H 11.146164 10.566514 9.434390 4.079140 5.631119 39 H 13.416751 12.633437 11.584843 5.824415 3.488199 40 H 12.680711 11.251051 10.571931 4.851565 3.494553 41 H 10.218595 8.838961 8.129035 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998211 43 H 3.981588 3.228274 2.077853 4.570558 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786508 2.563318 1.569671 0.000000 16 C 4.349478 3.974874 3.590000 2.570494 1.398616 17 C 4.852370 4.977797 4.738031 3.845556 2.404651 18 C 5.263290 5.746328 5.127820 4.377002 2.807340 19 C 5.082882 5.567541 4.436907 3.847904 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531854 3.580003 2.571556 3.620850 23 C 8.840187 7.194200 5.649271 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164719 7.039642 26 C 11.508788 10.011493 8.130567 7.303068 8.254301 27 C 12.773657 11.333840 9.365187 8.560966 9.447638 28 C 13.039953 11.775558 9.625854 8.842439 9.595826 29 C 12.078747 10.970456 8.706348 7.933861 8.578615 30 C 10.736493 9.600639 7.366325 6.560865 7.248894 31 C 14.412730 13.183195 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853910 3.382666 4.179275 34 H 4.478513 3.729191 3.815794 2.793323 2.177989 35 H 6.068284 6.714525 6.204209 5.459485 3.890339 36 H 5.968123 5.266531 2.908669 2.193845 2.672157 37 H 9.665773 7.911985 6.561903 5.689039 6.816003 38 H 11.480674 9.845221 8.172882 7.352310 8.397543 39 H 13.641134 12.118586 10.245652 9.450734 10.382703 40 H 12.469259 11.511256 9.158716 8.425350 8.946051 41 H 10.031263 9.057152 6.730571 5.944530 6.506390 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669100 6.088614 5.470655 4.288917 23 C 6.442497 7.632137 8.228901 7.774987 6.664256 24 C 6.548165 7.632994 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090263 8.413624 7.413069 26 C 8.978866 10.009552 10.345634 9.736245 8.728362 27 C 10.202264 11.169838 11.413863 10.762477 9.809608 28 C 10.435855 11.302314 11.375267 10.634158 9.760378 29 C 9.489362 10.292302 10.251318 9.441757 8.608132 30 C 8.164098 9.024951 9.053547 8.260670 7.359591 31 C 11.794873 12.613096 12.623884 11.864685 11.042348 32 H 5.006687 5.250510 5.514677 5.408580 5.112416 33 H 4.300692 5.445793 6.360834 6.231848 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298222 8.491863 9.167374 8.784963 7.691972 38 H 9.027745 10.126656 10.601107 10.077158 9.028342 39 H 11.087266 12.078720 12.382753 11.772475 10.809138 40 H 9.901422 10.606602 10.424713 9.554258 8.809719 41 H 7.492127 8.285482 8.201123 7.337160 6.473079 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472066 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878574 10.032362 11.374396 33 H 4.663704 5.293825 6.643467 7.240343 8.685825 34 H 3.877742 4.602081 6.253337 6.588729 7.958013 35 H 6.017130 7.071349 9.156690 8.892019 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929364 7.120866 43 H 2.774187 3.498323 5.239632 5.405990 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514304 13.762596 13.980085 12.975146 11.647382 33 H 9.541215 10.892275 11.450228 10.754913 9.385347 34 H 8.971568 10.251250 10.625564 9.791826 8.445677 35 H 11.171021 12.191460 12.097578 10.956756 9.815654 36 H 6.257591 7.326761 7.313276 6.217128 4.919639 37 H 2.892041 4.225764 5.273536 5.307091 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324149 9.472588 9.582961 8.562407 7.277354 43 H 7.728064 8.977314 9.336687 8.525120 7.200920 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012120 5.209477 3.830233 0.000000 35 H 13.301382 6.175069 7.350078 4.269019 0.000000 36 H 8.629439 6.802324 5.445444 4.513847 5.832921 37 H 6.606120 10.719552 7.255993 7.000370 10.079062 38 H 4.579980 12.516304 9.271162 8.890909 11.457016 39 H 2.671917 14.649294 11.611409 11.068566 13.161883 40 H 2.675443 13.315229 11.382902 10.304664 11.070473 41 H 4.598915 10.896481 8.953170 7.887389 8.949861 42 H 10.904929 4.580619 3.836627 4.519504 6.150282 43 H 10.710534 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615570 2.222864 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537861 6.331845 4.959729 4.303583 0.000000 41 H 4.106020 4.796383 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496056 10.405579 8.899052 43 H 3.321997 6.072243 7.688420 9.799434 9.056358 41 42 43 41 H 0.000000 42 H 6.536850 0.000000 43 H 6.686778 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437243953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1968 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1770 1235. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000401 -0.000000018 -0.000000046 2 9 -0.000000793 -0.000000201 0.000000391 3 9 -0.000000619 0.000000103 -0.000000106 4 8 -0.000000113 0.000000067 -0.000000104 5 1 -0.000000037 -0.000000009 0.000000039 6 7 -0.000000610 0.000000409 -0.000000465 7 7 -0.000000760 0.000000371 -0.000000437 8 7 -0.000000457 0.000000342 -0.000000366 9 7 0.000000285 -0.000000077 0.000000008 10 7 0.000001181 -0.000000393 0.000000376 11 6 -0.000000800 0.000000476 -0.000000464 12 6 -0.000000437 0.000000384 -0.000000460 13 6 -0.000000315 0.000000277 -0.000000334 14 6 -0.000000201 0.000000134 -0.000000081 15 6 -0.000000483 0.000000059 0.000000047 16 6 -0.000000575 -0.000000045 0.000000098 17 6 -0.000000779 -0.000000182 0.000000248 18 6 -0.000000904 -0.000000142 0.000000288 19 6 -0.000000843 -0.000000065 0.000000194 20 6 -0.000000696 0.000000057 0.000000071 21 6 -0.000000100 0.000000015 -0.000000091 22 6 0.000000151 0.000000044 -0.000000004 23 6 0.000000609 -0.000000069 0.000000038 24 6 0.000000492 -0.000000108 0.000000092 25 6 0.000000673 -0.000000158 0.000000138 26 6 0.000000940 -0.000000206 0.000000137 27 6 0.000001080 -0.000000246 0.000000233 28 6 0.000000937 -0.000000291 0.000000250 29 6 0.000000647 -0.000000248 0.000000234 30 6 0.000000529 -0.000000200 0.000000176 31 6 0.000001070 -0.000000354 0.000000309 32 1 -0.000001010 0.000000469 -0.000000485 33 1 -0.000000226 0.000000370 -0.000000430 34 1 -0.000000418 -0.000000051 0.000000133 35 1 -0.000001097 -0.000000218 0.000000413 36 1 -0.000000193 0.000000055 -0.000000055 37 1 0.000000812 -0.000000127 0.000000053 38 1 0.000001049 -0.000000185 0.000000112 39 1 0.000001280 -0.000000288 0.000000218 40 1 0.000000558 -0.000000275 0.000000273 41 1 0.000000316 -0.000000165 0.000000163 42 1 -0.000000404 0.000000328 -0.000000368 43 1 -0.000000142 0.000000361 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000448 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 0.000000018 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= 1.96D-11 DEPred=-4.85D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00082 0.00340 0.00416 0.00475 0.00874 Eigenvalues --- 0.01235 0.01509 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01956 0.02021 0.02059 Eigenvalues --- 0.02064 0.02083 0.02127 0.02132 0.02163 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02284 Eigenvalues --- 0.02292 0.02326 0.02398 0.02482 0.02508 Eigenvalues --- 0.02555 0.03484 0.04607 0.04747 0.04954 Eigenvalues --- 0.05515 0.06146 0.06416 0.07252 0.07391 Eigenvalues --- 0.07846 0.08248 0.09478 0.12600 0.12800 Eigenvalues --- 0.15501 0.15559 0.15826 0.15907 0.15972 Eigenvalues --- 0.15992 0.16003 0.16007 0.16032 0.16117 Eigenvalues --- 0.16226 0.16609 0.19065 0.20541 0.22040 Eigenvalues --- 0.22557 0.22936 0.23190 0.23331 0.23691 Eigenvalues --- 0.23898 0.24349 0.24553 0.24774 0.24906 Eigenvalues --- 0.25074 0.25148 0.25520 0.25836 0.26101 Eigenvalues --- 0.27164 0.28426 0.31895 0.33644 0.34105 Eigenvalues --- 0.34454 0.34580 0.34958 0.35209 0.35323 Eigenvalues --- 0.35359 0.35400 0.35457 0.35564 0.35699 Eigenvalues --- 0.35863 0.35954 0.36376 0.36517 0.39637 Eigenvalues --- 0.40342 0.40757 0.41059 0.41751 0.42394 Eigenvalues --- 0.43273 0.43728 0.44560 0.45364 0.45611 Eigenvalues --- 0.46176 0.46470 0.46679 0.46955 0.48868 Eigenvalues --- 0.49521 0.50595 0.51572 0.52146 0.52176 Eigenvalues --- 0.53208 0.54094 0.54727 0.55973 0.56859 Eigenvalues --- 0.59899 0.66158 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.74184063D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.20638290D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D79 -3.06466 0.00000 0.00000 0.00007 0.00007 -3.06459 D80 0.07637 0.00000 0.00000 0.00007 0.00007 0.07644 D81 0.08928 0.00000 0.00000 0.00008 0.00008 0.08936 D82 -3.05287 0.00000 0.00000 0.00008 0.00008 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.023533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185005 5.343645 7.723415 2 9 0 -0.334111 7.422731 1.451692 3 9 0 2.955974 10.171520 4.811728 4 8 0 2.720109 5.928160 5.038281 5 1 0 1.770426 5.750534 5.006990 6 7 0 5.167097 6.083866 1.617368 7 7 0 4.921049 8.146122 2.518990 8 7 0 4.750316 7.190784 3.460538 9 7 0 1.882934 7.714798 8.752392 10 7 0 -0.100247 9.168816 15.948857 11 6 0 5.168077 7.431313 1.436423 12 6 0 4.896389 5.971325 2.903404 13 6 0 4.418107 7.541560 4.817751 14 6 0 2.919270 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121851 16 6 0 1.203528 7.406204 3.225187 17 6 0 0.442699 8.112297 2.303925 18 6 0 0.410107 9.510535 2.297115 19 6 0 1.250257 10.170827 3.163114 20 6 0 2.055338 9.499674 4.037474 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204844 7.114839 7.599078 23 6 0 1.744927 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085493 6.428456 12.149902 27 6 0 0.734320 6.901979 13.404195 28 6 0 0.556932 8.277909 13.604454 29 6 0 0.736378 9.169567 12.537547 30 6 0 1.087077 8.685717 11.287539 31 6 0 0.194526 8.770002 14.897422 32 1 0 5.362273 7.900675 0.481604 33 1 0 4.796881 5.055704 3.467993 34 1 0 1.194177 6.323797 3.179578 35 1 0 -0.316557 10.017976 1.664573 36 1 0 2.580439 8.915161 6.605642 37 1 0 1.578729 4.609837 9.955987 38 1 0 1.225404 5.360700 12.018156 39 1 0 0.598382 6.214086 14.231586 40 1 0 0.599283 10.233980 12.694939 41 1 0 1.227845 9.367150 10.456062 42 1 0 4.677162 8.589122 4.958068 43 1 0 5.001275 6.923774 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071285 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777841 4.457070 4.581351 0.966658 0.000000 6 N 6.835541 5.664212 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635988 4.013767 4.674978 8 N 5.307058 5.471806 3.732314 2.864478 3.653160 9 N 2.602385 7.635497 4.766102 4.205658 4.230724 10 N 9.354796 14.603812 11.592306 11.725909 11.615013 11 C 7.265215 5.502216 4.877993 4.607103 5.207495 12 C 5.565797 5.618913 5.004853 3.048895 3.774317 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044949 2.347316 3.638015 2.787820 2.497487 17 C 6.330241 1.343591 4.104391 4.175375 3.827186 18 C 7.068096 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658187 4.204381 2.869040 2.961244 23 C 1.694261 8.395151 6.632346 4.444831 4.353585 24 C 2.561577 8.533307 6.093214 4.903706 4.851044 25 C 3.994579 9.756612 7.090989 6.362629 6.286635 26 C 4.688232 10.837692 8.447368 7.314193 7.207627 27 C 6.066643 12.011456 9.458126 8.653335 8.538876 28 C 6.771052 12.215356 9.308771 9.142209 9.043040 29 C 6.317600 11.273579 8.100543 8.407194 8.334766 30 C 5.007781 10.017924 6.901922 7.023115 6.966172 31 C 8.195627 13.523397 10.550407 10.566802 10.460463 32 H 8.311274 5.798128 5.449494 5.624513 6.164706 33 H 5.001343 5.999614 5.600548 2.745900 3.465650 34 H 4.752778 2.555174 4.535727 2.437165 2.000032 35 H 8.050885 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159387 7.700164 5.217716 5.082372 38 H 4.400673 10.878154 8.835806 7.160643 7.043115 39 H 6.755096 12.870745 10.485860 9.439298 9.310303 40 H 7.151639 11.626907 8.228178 9.036725 8.976493 41 H 4.957025 9.343401 5.957512 6.588312 6.562521 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917384 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947768 6.041538 0.000000 10 N 15.577336 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806707 14.330882 13 C 3.595596 2.429558 1.440637 4.683856 12.122912 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649031 12.061812 16 C 4.477001 3.855665 3.561109 5.577349 12.911174 17 C 5.187084 4.483639 4.554394 6.619290 13.696540 18 C 5.901955 4.717993 5.056897 6.860356 13.665552 19 C 5.868068 4.241349 4.606466 6.137783 12.895856 20 C 5.216100 3.514285 3.595376 5.044399 12.109380 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300995 10.507918 9.461348 3.719363 4.831937 27 C 12.619355 11.728781 10.727906 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182083 10.905522 10.120246 4.214065 3.512403 30 C 10.813344 9.585300 8.770182 2.828965 4.834357 31 C 14.432659 13.264797 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784939 13.146260 35 H 6.749068 5.627290 6.073854 7.770429 14.311137 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675357 3.343944 7.714774 38 H 11.146134 10.566482 9.434354 4.079135 5.631120 39 H 13.416729 12.633413 11.584816 5.824413 3.488199 40 H 12.680732 11.251078 10.571957 4.851569 3.494553 41 H 10.218618 8.838992 8.129066 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570554 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349477 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501229 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194195 5.649266 4.742800 5.854507 24 C 9.038707 7.618478 5.694208 4.797865 5.767737 25 C 10.400500 9.042896 7.011553 6.164719 7.039644 26 C 11.508772 10.011474 8.130544 7.303065 8.254313 27 C 12.773644 11.333824 9.365168 8.560963 9.447649 28 C 13.039953 11.775555 9.625853 8.842440 9.595829 29 C 12.078760 10.970468 8.706365 7.933865 8.578610 30 C 10.736507 9.600651 7.366343 6.560869 7.248888 31 C 14.412731 13.183193 10.997612 10.236391 10.948654 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068286 6.714529 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672157 37 H 9.665771 7.911981 6.561900 5.689039 6.816006 38 H 11.480644 9.845187 8.172841 7.352301 8.397560 39 H 13.641113 12.118561 10.245622 9.450730 10.382718 40 H 12.469283 11.511278 9.158746 8.425357 8.946040 41 H 10.031290 9.057178 6.730609 5.944537 6.506373 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496494 5.669103 6.088617 5.470656 4.288918 23 C 6.442503 7.632144 8.228907 7.774991 6.664258 24 C 6.548170 7.633000 7.998595 7.380341 6.304192 25 C 7.851432 8.846647 9.090270 8.413629 7.413072 26 C 8.978890 10.009584 10.345664 9.736264 8.728372 27 C 10.202285 11.169867 11.413891 10.762495 9.809617 28 C 10.435859 11.302320 11.375274 10.634163 9.760382 29 C 9.489349 10.292283 10.251301 9.441747 8.608129 30 C 8.164082 9.024930 9.053526 8.260657 7.359586 31 C 11.794877 12.613102 12.623890 11.864690 11.042352 32 H 5.006686 5.250509 5.514678 5.408582 5.112419 33 H 4.300696 5.445798 6.360838 6.231852 5.252546 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870246 4.860887 3.898344 2.685680 37 H 7.298227 8.491869 9.167379 8.784966 7.691974 38 H 9.027784 10.126707 10.601155 10.077188 9.028355 39 H 11.087298 12.078764 12.382795 11.772502 10.809151 40 H 9.901396 10.606565 10.424678 9.554237 8.809711 41 H 7.492092 8.285435 8.201077 7.337130 6.473066 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169764 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878572 10.032360 11.374394 33 H 4.663704 5.293823 6.643462 7.240338 8.685821 34 H 3.877742 4.602084 6.253343 6.588734 7.958018 35 H 6.017131 7.071352 9.156697 8.892026 9.919591 36 H 1.084911 2.090250 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854333 2.718674 2.747685 2.166440 39 H 8.166389 6.883476 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929360 7.120864 43 H 2.774186 3.498320 5.239625 5.405983 6.718518 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514290 13.762584 13.980086 12.975159 11.647396 33 H 9.541194 10.892257 11.450224 10.754923 9.385358 34 H 8.971592 10.251271 10.625567 9.791811 8.445660 35 H 11.171057 12.191493 12.097586 10.956735 9.815629 36 H 6.257585 7.326758 7.313278 6.217136 4.919648 37 H 2.892043 4.225764 5.273531 5.307084 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324123 9.472567 9.582961 8.562429 7.277379 43 H 7.728030 8.977285 9.336684 8.525142 7.200945 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012123 5.209475 3.830237 0.000000 35 H 13.301389 6.175070 7.350083 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000375 10.079068 38 H 4.579980 12.516277 9.271125 8.890950 11.457074 39 H 2.671917 14.649275 11.611382 11.068599 13.161934 40 H 2.675443 13.315252 11.382922 10.304636 11.070429 41 H 4.598915 10.896506 8.953194 7.887353 8.949806 42 H 10.904930 4.580619 3.836626 4.519503 6.150282 43 H 10.710532 5.131029 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615559 2.222875 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537874 6.331836 4.959730 4.303583 0.000000 41 H 4.106036 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496010 10.405545 8.899091 43 H 3.321997 6.072238 7.688359 9.799389 9.056399 41 42 43 41 H 0.000000 42 H 6.536899 0.000000 43 H 6.686830 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436009221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000064 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2890 2743. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2511 1715. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000000040 -0.000000076 2 9 -0.000000809 -0.000000210 0.000000395 3 9 -0.000000618 0.000000157 -0.000000051 4 8 -0.000000136 0.000000072 -0.000000130 5 1 -0.000000034 -0.000000025 0.000000041 6 7 -0.000000670 0.000000425 -0.000000437 7 7 -0.000000717 0.000000433 -0.000000388 8 7 -0.000000525 0.000000373 -0.000000404 9 7 0.000000237 -0.000000063 0.000000050 10 7 0.000001174 -0.000000403 0.000000367 11 6 -0.000000801 0.000000394 -0.000000443 12 6 -0.000000364 0.000000338 -0.000000475 13 6 -0.000000281 0.000000326 -0.000000377 14 6 -0.000000163 0.000000061 -0.000000142 15 6 -0.000000521 0.000000080 0.000000026 16 6 -0.000000527 -0.000000109 0.000000187 17 6 -0.000000767 -0.000000187 0.000000236 18 6 -0.000000956 -0.000000109 0.000000308 19 6 -0.000000829 -0.000000004 0.000000198 20 6 -0.000000689 -0.000000012 -0.000000031 21 6 -0.000000132 0.000000145 0.000000019 22 6 0.000000147 -0.000000014 -0.000000014 23 6 0.000000612 -0.000000085 0.000000087 24 6 0.000000566 -0.000000097 0.000000012 25 6 0.000000652 -0.000000198 0.000000130 26 6 0.000000928 -0.000000205 0.000000172 27 6 0.000001067 -0.000000364 0.000000162 28 6 0.000000917 -0.000000260 0.000000271 29 6 0.000000700 -0.000000227 0.000000165 30 6 0.000000524 -0.000000135 0.000000206 31 6 0.000001087 -0.000000326 0.000000346 32 1 -0.000001019 0.000000474 -0.000000461 33 1 -0.000000215 0.000000367 -0.000000456 34 1 -0.000000401 -0.000000067 0.000000122 35 1 -0.000001074 -0.000000214 0.000000402 36 1 -0.000000194 0.000000030 -0.000000047 37 1 0.000000815 -0.000000094 0.000000039 38 1 0.000001028 -0.000000173 0.000000117 39 1 0.000001269 -0.000000293 0.000000219 40 1 0.000000569 -0.000000260 0.000000278 41 1 0.000000335 -0.000000167 0.000000187 42 1 -0.000000426 0.000000305 -0.000000357 43 1 -0.000000153 0.000000359 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000020 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= -3.18D-11 DEPred=-1.02D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00359 0.00420 0.00473 0.00878 Eigenvalues --- 0.01245 0.01507 0.01533 0.01709 0.01787 Eigenvalues --- 0.01819 0.01879 0.01958 0.02021 0.02060 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02269 Eigenvalues --- 0.02290 0.02325 0.02399 0.02482 0.02508 Eigenvalues --- 0.02556 0.03483 0.04594 0.04742 0.04954 Eigenvalues --- 0.05516 0.06184 0.06417 0.07257 0.07399 Eigenvalues --- 0.07847 0.08248 0.09480 0.12610 0.12819 Eigenvalues --- 0.15500 0.15581 0.15826 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16034 0.16117 Eigenvalues --- 0.16228 0.16605 0.19073 0.20625 0.22041 Eigenvalues --- 0.22557 0.22936 0.23188 0.23342 0.23694 Eigenvalues --- 0.23895 0.24349 0.24555 0.24777 0.24906 Eigenvalues --- 0.25074 0.25147 0.25520 0.25836 0.26100 Eigenvalues --- 0.27173 0.28440 0.31897 0.33638 0.34129 Eigenvalues --- 0.34460 0.34579 0.34958 0.35211 0.35324 Eigenvalues --- 0.35359 0.35400 0.35458 0.35564 0.35698 Eigenvalues --- 0.35864 0.35955 0.36418 0.36513 0.39624 Eigenvalues --- 0.40352 0.40803 0.41062 0.41747 0.42395 Eigenvalues --- 0.43295 0.43735 0.44564 0.45367 0.45634 Eigenvalues --- 0.46180 0.46474 0.46681 0.46955 0.48864 Eigenvalues --- 0.49549 0.50590 0.51579 0.52149 0.52227 Eigenvalues --- 0.53213 0.54098 0.54741 0.55982 0.56865 Eigenvalues --- 0.59907 0.66188 1.26377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.62181960D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.65137933D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 -0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10621 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 0.00000 0.00000 0.00000 0.00000 -0.92959 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09505 D43 -2.18650 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 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0.00000 -0.00005 -0.00005 0.08931 D82 -3.05279 -0.00000 0.00000 -0.00005 -0.00005 -3.05285 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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=-4.600849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185020 5.343645 7.723418 2 9 0 -0.334114 7.422705 1.451696 3 9 0 2.955957 10.171522 4.811724 4 8 0 2.720121 5.928160 5.038284 5 1 0 1.770439 5.750527 5.006994 6 7 0 5.167102 6.083880 1.617367 7 7 0 4.921045 8.146135 2.518988 8 7 0 4.750317 7.190797 3.460536 9 7 0 1.882934 7.714798 8.752392 10 7 0 -0.100247 9.168819 15.948856 11 6 0 5.168075 7.431327 1.436421 12 6 0 4.896397 5.971338 2.903403 13 6 0 4.418108 7.541571 4.817750 14 6 0 2.919272 7.320714 5.137350 15 6 0 2.016690 8.106828 4.121852 16 6 0 1.203528 7.406191 3.225189 17 6 0 0.442693 8.112278 2.303927 18 6 0 0.410092 9.510516 2.297115 19 6 0 1.250239 10.170815 3.163112 20 6 0 2.055326 9.499669 4.037471 21 6 0 2.567855 7.838286 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744939 5.491776 9.352806 24 6 0 1.633886 6.832182 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085439 6.428451 12.149889 27 6 0 0.734265 6.901975 13.404182 28 6 0 0.556932 8.277911 13.604454 29 6 0 0.736432 9.169573 12.537559 30 6 0 1.087131 8.685722 11.287551 31 6 0 0.194526 8.770004 14.897421 32 1 0 5.362267 7.900689 0.481602 33 1 0 4.796894 5.055717 3.467992 34 1 0 1.194184 6.323784 3.179583 35 1 0 -0.316576 10.017951 1.664573 36 1 0 2.580433 8.915163 6.605641 37 1 0 1.578750 4.609836 9.955991 38 1 0 1.225302 5.360691 12.018134 39 1 0 0.598283 6.214079 14.231563 40 1 0 0.599380 10.233990 12.694961 41 1 0 1.227940 9.367158 10.456084 42 1 0 4.677156 8.589135 4.958066 43 1 0 5.001281 6.923790 5.505824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664210 5.639317 4.208876 4.810199 7 N 6.513515 5.411022 3.635987 4.013768 4.674979 8 N 5.307060 5.471806 3.732313 2.864478 3.653160 9 N 2.602385 7.635494 4.766102 4.205657 4.230723 10 N 9.354797 14.603809 11.592304 11.725909 11.615013 11 C 7.265216 5.502217 4.877992 4.607104 5.207496 12 C 5.565798 5.618911 5.004852 3.048894 3.774317 13 C 4.273227 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175374 3.827185 18 C 7.068094 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604335 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658185 4.204382 2.869039 2.961243 23 C 1.694261 8.395147 6.632346 4.444830 4.353583 24 C 2.561577 8.533303 6.093214 4.903706 4.851043 25 C 3.994580 9.756607 7.090988 6.362629 6.286634 26 C 4.688233 10.837666 8.447371 7.314192 7.207618 27 C 6.066643 12.011433 9.458128 8.653335 8.538868 28 C 6.771053 12.215353 9.308769 9.142209 9.043040 29 C 6.317601 11.273596 8.100538 8.407194 8.334774 30 C 5.007782 10.017944 6.901917 7.023115 6.966181 31 C 8.195628 13.523394 10.550405 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624514 6.164706 33 H 5.001344 5.999610 5.600547 2.745899 3.465649 34 H 4.752775 2.555174 4.535727 2.437164 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427018 9.159383 7.700164 5.217715 5.082371 38 H 4.400673 10.878110 8.835814 7.160643 7.043098 39 H 6.755097 12.870708 10.485864 9.439297 9.310290 40 H 7.151640 11.626940 8.228170 9.036726 8.976505 41 H 4.957027 9.343442 5.957503 6.588313 6.562537 42 H 4.938737 6.226396 2.342625 3.304120 4.063138 43 H 3.917386 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577336 14.374304 13.542477 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122912 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317529 2.957900 4.649030 12.061811 16 C 4.476999 3.855667 3.561109 5.577347 12.911173 17 C 5.187081 4.483641 4.554393 6.619288 13.696538 18 C 5.901952 4.717993 5.056896 6.860355 13.665550 19 C 5.868065 4.241349 4.606465 6.137783 12.895855 20 C 5.216098 3.514284 3.595375 5.044398 12.109378 21 C 5.781466 4.612809 3.777048 2.381881 9.932439 22 C 6.754162 5.852233 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829188 2.306809 7.773881 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376037 2.437985 5.390761 26 C 11.301006 10.507929 9.461361 3.719365 4.831937 27 C 12.619364 11.728790 10.727916 4.859967 3.508612 28 C 13.029110 11.914294 11.030202 5.061412 2.592648 29 C 12.182075 10.905512 10.120236 4.214064 3.512404 30 C 10.813335 9.585289 8.770171 2.828963 4.834357 31 C 14.432659 13.264796 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594449 14.023964 34 H 4.275763 4.200815 3.671066 5.784937 13.146259 35 H 6.749064 5.627290 6.073853 7.770427 14.311135 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196833 8.887371 7.675358 3.343944 7.714777 38 H 11.146154 10.566503 9.434378 4.079138 5.631119 39 H 13.416743 12.633429 11.584834 5.824414 3.488199 40 H 12.680717 11.251060 10.571939 4.851566 3.494553 41 H 10.218602 8.838971 8.129045 2.462088 5.654553 42 H 4.204358 2.490950 2.050195 4.792603 11.998212 43 H 3.981588 3.228274 2.077853 4.570556 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349478 3.974875 3.590000 2.570494 1.398616 17 C 4.852370 4.977798 4.738031 3.845556 2.404651 18 C 5.263290 5.746329 5.127819 4.377002 2.807340 19 C 5.082882 5.567542 4.436907 3.847903 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531854 3.580002 2.571556 3.620850 23 C 8.840185 7.194197 5.649268 4.742800 5.854505 24 C 9.038709 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042898 7.011555 6.164719 7.039643 26 C 11.508783 10.011486 8.130559 7.303067 8.254306 27 C 12.773653 11.333834 9.365181 8.560965 9.447642 28 C 13.039953 11.775556 9.625853 8.842439 9.595828 29 C 12.078751 10.970459 8.706353 7.933862 8.578614 30 C 10.736498 9.600642 7.366330 6.560866 7.248893 31 C 14.412730 13.183194 10.997612 10.236390 10.948652 32 H 1.081523 3.131222 4.452256 5.289668 4.948414 33 H 3.147790 1.080289 2.853910 3.382667 4.179276 34 H 4.478513 3.729192 3.815794 2.793323 2.177989 35 H 6.068284 6.714526 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665771 7.911982 6.561901 5.689039 6.816005 38 H 11.480663 9.845209 8.172868 7.352307 8.397549 39 H 13.641127 12.118577 10.245641 9.450732 10.382708 40 H 12.469267 11.511262 9.158726 8.425352 8.946048 41 H 10.031272 9.057160 6.730583 5.944532 6.506385 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669101 6.088616 5.470656 4.288918 23 C 6.442500 7.632141 8.228905 7.774989 6.664258 24 C 6.548168 7.632997 7.998592 7.380340 6.304191 25 C 7.851429 8.846643 9.090267 8.413627 7.413071 26 C 8.978874 10.009563 10.345645 9.736252 8.728366 27 C 10.202271 11.169848 11.413874 10.762485 9.809612 28 C 10.435857 11.302318 11.375271 10.634161 9.760381 29 C 9.489359 10.292297 10.251314 9.441756 8.608132 30 C 8.164094 9.024945 9.053542 8.260668 7.359591 31 C 11.794875 12.613100 12.623888 11.864688 11.042350 32 H 5.006686 5.250509 5.514677 5.408580 5.112417 33 H 4.300693 5.445795 6.360835 6.231849 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298225 8.491867 9.167377 8.784965 7.691974 38 H 9.027758 10.126673 10.601124 10.077169 9.028347 39 H 11.087277 12.078736 12.382769 11.772486 10.809143 40 H 9.901414 10.606592 10.424704 9.554253 8.809718 41 H 7.492117 8.285469 8.201110 7.337152 6.473076 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612635 7.825940 9.878573 10.032361 11.374395 33 H 4.663704 5.293824 6.643464 7.240340 8.685823 34 H 3.877742 4.602082 6.253340 6.588731 7.958015 35 H 6.017131 7.071351 9.156694 8.892023 9.919588 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718672 2.747686 2.166441 39 H 8.166392 6.883477 5.063477 4.656517 3.406753 40 H 6.950465 6.186650 5.913619 4.627111 3.406978 41 H 4.470590 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906508 6.124155 5.929362 7.120865 43 H 2.774187 3.498322 5.239628 5.405987 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514299 13.762592 13.980086 12.975150 11.647387 33 H 9.541207 10.892268 11.450226 10.754916 9.385350 34 H 8.971576 10.251257 10.625565 9.791822 8.445671 35 H 11.171034 12.191473 12.097583 10.956752 9.815648 36 H 6.257589 7.326761 7.313277 6.217131 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315968 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324140 9.472581 9.582961 8.562414 7.277362 43 H 7.728052 8.977303 9.336685 8.525127 7.200927 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012121 5.209477 3.830234 0.000000 35 H 13.301387 6.175068 7.350079 4.269019 0.000000 36 H 8.629440 6.802324 5.445444 4.513846 5.832921 37 H 6.606119 10.719551 7.255990 7.000372 10.079066 38 H 4.579980 12.516295 9.271149 8.890922 11.457036 39 H 2.671917 14.649288 11.611399 11.068577 13.161901 40 H 2.675443 13.315237 11.382908 10.304655 11.070461 41 H 4.598915 10.896489 8.953177 7.887378 8.949845 42 H 10.904929 4.580619 3.836627 4.519504 6.150282 43 H 10.710533 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615567 2.222868 0.000000 39 H 8.329433 4.670698 2.453710 0.000000 40 H 6.537866 6.331842 4.959730 4.303584 0.000000 41 H 4.106025 4.796380 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496040 10.405568 8.899064 43 H 3.321997 6.072239 7.688399 9.799418 9.056371 41 42 43 41 H 0.000000 42 H 6.536865 0.000000 43 H 6.686794 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436756227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000043 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3338 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 -0.000000015 -0.000000036 2 9 -0.000000799 -0.000000206 0.000000383 3 9 -0.000000589 0.000000136 -0.000000077 4 8 -0.000000078 0.000000115 -0.000000099 5 1 -0.000000076 -0.000000021 0.000000032 6 7 -0.000000603 0.000000436 -0.000000490 7 7 -0.000000760 0.000000353 -0.000000425 8 7 -0.000000451 0.000000363 -0.000000365 9 7 0.000000287 -0.000000059 0.000000017 10 7 0.000001189 -0.000000399 0.000000356 11 6 -0.000000802 0.000000451 -0.000000470 12 6 -0.000000445 0.000000399 -0.000000442 13 6 -0.000000329 0.000000279 -0.000000339 14 6 -0.000000205 0.000000116 -0.000000105 15 6 -0.000000507 0.000000018 0.000000018 16 6 -0.000000548 -0.000000035 0.000000134 17 6 -0.000000752 -0.000000113 0.000000274 18 6 -0.000000897 -0.000000144 0.000000301 19 6 -0.000000908 -0.000000094 0.000000128 20 6 -0.000000706 0.000000015 0.000000066 21 6 -0.000000087 0.000000019 -0.000000112 22 6 0.000000140 0.000000026 0.000000009 23 6 0.000000601 -0.000000089 0.000000043 24 6 0.000000496 -0.000000111 0.000000078 25 6 0.000000674 -0.000000160 0.000000148 26 6 0.000000935 -0.000000198 0.000000136 27 6 0.000001079 -0.000000253 0.000000220 28 6 0.000000943 -0.000000299 0.000000237 29 6 0.000000650 -0.000000245 0.000000241 30 6 0.000000537 -0.000000211 0.000000164 31 6 0.000001056 -0.000000340 0.000000349 32 1 -0.000001009 0.000000469 -0.000000485 33 1 -0.000000226 0.000000356 -0.000000427 34 1 -0.000000419 -0.000000048 0.000000128 35 1 -0.000001079 -0.000000228 0.000000427 36 1 -0.000000195 0.000000063 -0.000000046 37 1 0.000000812 -0.000000126 0.000000052 38 1 0.000001046 -0.000000188 0.000000111 39 1 0.000001275 -0.000000288 0.000000225 40 1 0.000000559 -0.000000266 0.000000279 41 1 0.000000320 -0.000000160 0.000000160 42 1 -0.000000404 0.000000329 -0.000000367 43 1 -0.000000131 0.000000353 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000448 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 0.000000014 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 21 117 DE= 2.50D-11 DEPred=-4.60D-12 R=-5.44D+00 Trust test=-5.44D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00350 0.00418 0.00475 0.00875 Eigenvalues --- 0.01242 0.01508 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01881 0.01955 0.02021 0.02059 Eigenvalues --- 0.02064 0.02082 0.02127 0.02132 0.02163 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02281 Eigenvalues --- 0.02291 0.02325 0.02398 0.02482 0.02508 Eigenvalues --- 0.02555 0.03483 0.04589 0.04744 0.04954 Eigenvalues --- 0.05516 0.06177 0.06414 0.07255 0.07394 Eigenvalues --- 0.07848 0.08248 0.09477 0.12602 0.12810 Eigenvalues --- 0.15506 0.15575 0.15823 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16117 Eigenvalues --- 0.16228 0.16619 0.19071 0.20611 0.22040 Eigenvalues --- 0.22558 0.22934 0.23185 0.23331 0.23690 Eigenvalues --- 0.23898 0.24349 0.24555 0.24775 0.24906 Eigenvalues --- 0.25074 0.25150 0.25518 0.25836 0.26106 Eigenvalues --- 0.27162 0.28433 0.31892 0.33638 0.34102 Eigenvalues --- 0.34454 0.34577 0.34958 0.35209 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35564 0.35700 Eigenvalues --- 0.35863 0.35954 0.36362 0.36519 0.39623 Eigenvalues --- 0.40331 0.40780 0.41069 0.41742 0.42394 Eigenvalues --- 0.43290 0.43721 0.44560 0.45363 0.45632 Eigenvalues --- 0.46179 0.46464 0.46675 0.46948 0.48869 Eigenvalues --- 0.49503 0.50594 0.51583 0.52150 0.52170 Eigenvalues --- 0.53210 0.54099 0.54728 0.55977 0.56859 Eigenvalues --- 0.59901 0.66156 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.55962064D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.09670491D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89545 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 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0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23514 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06464 0.00000 0.00000 0.00005 0.00005 -3.06459 D80 0.07639 0.00000 0.00000 0.00005 0.00005 0.07644 D81 0.08931 0.00000 0.00000 0.00005 0.00005 0.08936 D82 -3.05285 0.00000 0.00000 0.00005 0.00005 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.334121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185006 5.343645 7.723416 2 9 0 -0.334112 7.422730 1.451693 3 9 0 2.955974 10.171520 4.811727 4 8 0 2.720110 5.928160 5.038281 5 1 0 1.770427 5.750533 5.006991 6 7 0 5.167097 6.083866 1.617367 7 7 0 4.921049 8.146123 2.518989 8 7 0 4.750316 7.190785 3.460537 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100248 9.168817 15.948857 11 6 0 5.168077 7.431314 1.436422 12 6 0 4.896390 5.971326 2.903403 13 6 0 4.418108 7.541561 4.817751 14 6 0 2.919270 7.320713 5.137349 15 6 0 2.016694 8.106834 4.121852 16 6 0 1.203528 7.406204 3.225188 17 6 0 0.442698 8.112297 2.303926 18 6 0 0.410106 9.510535 2.297116 19 6 0 1.250257 10.170827 3.163115 20 6 0 2.055338 9.499674 4.037474 21 6 0 2.567856 7.838285 6.474456 22 6 0 2.204844 7.114839 7.599078 23 6 0 1.744927 5.491776 9.352804 24 6 0 1.633882 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085490 6.428456 12.149901 27 6 0 0.734317 6.901979 13.404195 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736380 9.169568 12.537547 30 6 0 1.087079 8.685717 11.287539 31 6 0 0.194525 8.770002 14.897422 32 1 0 5.362271 7.900676 0.481603 33 1 0 4.796882 5.055705 3.467992 34 1 0 1.194177 6.323796 3.179579 35 1 0 -0.316559 10.017975 1.664575 36 1 0 2.580440 8.915161 6.605643 37 1 0 1.578729 4.609837 9.955987 38 1 0 1.225399 5.360700 12.018155 39 1 0 0.598377 6.214086 14.231585 40 1 0 0.599287 10.233981 12.694940 41 1 0 1.227849 9.367150 10.456062 42 1 0 4.677162 8.589123 4.958068 43 1 0 5.001276 6.923775 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071284 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777841 4.457069 4.581351 0.966658 0.000000 6 N 6.835541 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635988 4.013767 4.674978 8 N 5.307059 5.471806 3.732314 2.864478 3.653160 9 N 2.602385 7.635496 4.766102 4.205658 4.230723 10 N 9.354796 14.603810 11.592306 11.725909 11.615013 11 C 7.265216 5.502217 4.877993 4.607103 5.207495 12 C 5.565798 5.618913 5.004853 3.048895 3.774317 13 C 4.273227 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044948 2.347316 3.638015 2.787820 2.497487 17 C 6.330240 1.343591 4.104391 4.175375 3.827186 18 C 7.068095 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658186 4.204381 2.869040 2.961244 23 C 1.694261 8.395150 6.632346 4.444831 4.353585 24 C 2.561577 8.533306 6.093214 4.903706 4.851044 25 C 3.994579 9.756610 7.090989 6.362629 6.286634 26 C 4.688232 10.837689 8.447368 7.314193 7.207627 27 C 6.066643 12.011453 9.458126 8.653335 8.538875 28 C 6.771052 12.215354 9.308771 9.142209 9.043040 29 C 6.317600 11.273578 8.100543 8.407194 8.334766 30 C 5.007781 10.017924 6.901921 7.023115 6.966172 31 C 8.195627 13.523395 10.550407 10.566802 10.460463 32 H 8.311274 5.798129 5.449494 5.624513 6.164705 33 H 5.001343 5.999614 5.600548 2.745900 3.465651 34 H 4.752777 2.555174 4.535727 2.437165 2.000032 35 H 8.050885 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222070 3.376138 3.636850 37 H 2.427019 9.159386 7.700164 5.217716 5.082372 38 H 4.400673 10.878151 8.835807 7.160643 7.043114 39 H 6.755096 12.870741 10.485860 9.439298 9.310302 40 H 7.151639 11.626907 8.228178 9.036725 8.976493 41 H 4.957025 9.343402 5.957511 6.588312 6.562521 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917384 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041538 0.000000 10 N 15.577337 14.374306 13.542478 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061811 16 C 4.477001 3.855666 3.561109 5.577348 12.911173 17 C 5.187084 4.483639 4.554394 6.619289 13.696538 18 C 5.901955 4.717993 5.056897 6.860355 13.665550 19 C 5.868068 4.241349 4.606466 6.137783 12.895855 20 C 5.216100 3.514285 3.595376 5.044398 12.109379 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859292 1.339294 8.902307 23 C 8.479316 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300996 10.507919 9.461349 3.719363 4.831938 27 C 12.619356 11.728782 10.727907 4.859966 3.508612 28 C 13.029110 11.914295 11.030202 5.061412 2.592648 29 C 12.182083 10.905522 10.120246 4.214065 3.512404 30 C 10.813343 9.585299 8.770182 2.828965 4.834357 31 C 14.432659 13.264798 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594448 14.023964 34 H 4.275765 4.200813 3.671067 5.784938 13.146259 35 H 6.749068 5.627290 6.073855 7.770427 14.311135 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887371 7.675358 3.343944 7.714774 38 H 11.146135 10.566483 9.434356 4.079135 5.631120 39 H 13.416730 12.633414 11.584818 5.824413 3.488199 40 H 12.680731 11.251078 10.571957 4.851569 3.494553 41 H 10.218618 8.838991 8.129065 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998214 43 H 3.981588 3.228275 2.077853 4.570555 11.837343 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746332 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620851 23 C 8.840184 7.194196 5.649267 4.742800 5.854506 24 C 9.038708 7.618479 5.694209 4.797865 5.767736 25 C 10.400501 9.042897 7.011554 6.164719 7.039644 26 C 11.508773 10.011475 8.130545 7.303065 8.254312 27 C 12.773645 11.333825 9.365170 8.560964 9.447648 28 C 13.039953 11.775556 9.625853 8.842440 9.595828 29 C 12.078760 10.970468 8.706365 7.933865 8.578609 30 C 10.736507 9.600651 7.366343 6.560869 7.248887 31 C 14.412731 13.183194 10.997613 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478512 3.729194 3.815794 2.793323 2.177989 35 H 6.068286 6.714529 6.204209 5.459485 3.890339 36 H 5.968124 5.266532 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689039 6.816006 38 H 11.480645 9.845188 8.172843 7.352302 8.397559 39 H 13.641114 12.118562 10.245624 9.450730 10.382717 40 H 12.469282 11.511277 9.158746 8.425356 8.946040 41 H 10.031289 9.057178 6.730608 5.944537 6.506373 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259319 2.993622 22 C 4.496493 5.669102 6.088616 5.470656 4.288918 23 C 6.442502 7.632143 8.228907 7.774990 6.664258 24 C 6.548169 7.632999 7.998594 7.380340 6.304191 25 C 7.851431 8.846645 9.090269 8.413628 7.413071 26 C 8.978888 10.009581 10.345662 9.736263 8.728371 27 C 10.202283 11.169864 11.413889 10.762494 9.809617 28 C 10.435858 11.302319 11.375272 10.634162 9.760381 29 C 9.489348 10.292282 10.251300 9.441746 8.608128 30 C 8.164082 9.024929 9.053526 8.260657 7.359586 31 C 11.794876 12.613100 12.623889 11.864689 11.042351 32 H 5.006686 5.250509 5.514678 5.408582 5.112418 33 H 4.300697 5.445799 6.360838 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298226 8.491868 9.167378 8.784966 7.691974 38 H 9.027782 10.126705 10.601152 10.077186 9.028354 39 H 11.087296 12.078762 12.382793 11.772501 10.809150 40 H 9.901396 10.606565 10.424678 9.554237 8.809711 41 H 7.492092 8.285436 8.201077 7.337130 6.473066 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612635 7.825940 9.878572 10.032360 11.374395 33 H 4.663704 5.293823 6.643463 7.240339 8.685821 34 H 3.877742 4.602083 6.253342 6.588733 7.958017 35 H 6.017130 7.071351 9.156696 8.892025 9.919590 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854334 2.718674 2.747685 2.166440 39 H 8.166389 6.883476 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929361 7.120864 43 H 2.774187 3.498321 5.239626 5.405984 6.718519 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514290 13.762585 13.980086 12.975159 11.647395 33 H 9.541196 10.892258 11.450225 10.754924 9.385358 34 H 8.971591 10.251270 10.625566 9.791811 8.445659 35 H 11.171055 12.191491 12.097584 10.956734 9.815629 36 H 6.257586 7.326758 7.313278 6.217136 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324125 9.472568 9.582962 8.562429 7.277378 43 H 7.728031 8.977286 9.336685 8.525142 7.200945 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012122 5.209476 3.830238 0.000000 35 H 13.301387 6.175070 7.350083 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719551 7.255990 7.000374 10.079067 38 H 4.579980 12.516278 9.271127 8.890948 11.457071 39 H 2.671917 14.649276 11.611383 11.068597 13.161931 40 H 2.675443 13.315252 11.382922 10.304636 11.070428 41 H 4.598915 10.896505 8.953194 7.887353 8.949806 42 H 10.904931 4.580619 3.836626 4.519503 6.150282 43 H 10.710533 5.131029 2.772043 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615559 2.222875 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537874 6.331837 4.959730 4.303584 0.000000 41 H 4.106036 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100296 8.496011 10.405547 8.899090 43 H 3.321997 6.072239 7.688361 9.799392 9.056398 41 42 43 41 H 0.000000 42 H 6.536897 0.000000 43 H 6.686829 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436040466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2363 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2696 2510. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000378 -0.000000033 -0.000000061 2 9 -0.000000803 -0.000000211 0.000000393 3 9 -0.000000574 0.000000184 -0.000000024 4 8 -0.000000122 0.000000070 -0.000000118 5 1 -0.000000045 -0.000000024 0.000000041 6 7 -0.000000653 0.000000430 -0.000000455 7 7 -0.000000717 0.000000415 -0.000000392 8 7 -0.000000515 0.000000385 -0.000000409 9 7 0.000000243 -0.000000049 0.000000044 10 7 0.000001178 -0.000000400 0.000000370 11 6 -0.000000810 0.000000405 -0.000000441 12 6 -0.000000378 0.000000344 -0.000000463 13 6 -0.000000297 0.000000312 -0.000000367 14 6 -0.000000192 0.000000111 -0.000000161 15 6 -0.000000495 0.000000007 0.000000037 16 6 -0.000000528 -0.000000084 0.000000168 17 6 -0.000000764 -0.000000147 0.000000252 18 6 -0.000000948 -0.000000125 0.000000303 19 6 -0.000000867 -0.000000016 0.000000166 20 6 -0.000000724 -0.000000028 -0.000000036 21 6 -0.000000114 0.000000105 -0.000000014 22 6 0.000000158 -0.000000014 0.000000002 23 6 0.000000632 -0.000000091 0.000000067 24 6 0.000000547 -0.000000113 0.000000019 25 6 0.000000651 -0.000000193 0.000000143 26 6 0.000000922 -0.000000213 0.000000174 27 6 0.000001056 -0.000000309 0.000000179 28 6 0.000000917 -0.000000266 0.000000286 29 6 0.000000693 -0.000000241 0.000000218 30 6 0.000000533 -0.000000138 0.000000200 31 6 0.000001095 -0.000000350 0.000000287 32 1 -0.000001017 0.000000473 -0.000000466 33 1 -0.000000218 0.000000363 -0.000000447 34 1 -0.000000407 -0.000000060 0.000000127 35 1 -0.000001068 -0.000000221 0.000000414 36 1 -0.000000201 0.000000046 -0.000000042 37 1 0.000000816 -0.000000093 0.000000037 38 1 0.000001026 -0.000000173 0.000000111 39 1 0.000001267 -0.000000290 0.000000210 40 1 0.000000574 -0.000000268 0.000000274 41 1 0.000000338 -0.000000165 0.000000178 42 1 -0.000000422 0.000000310 -0.000000360 43 1 -0.000000144 0.000000358 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000019 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= 1.14D-11 DEPred=-4.33D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00357 0.00421 0.00472 0.00877 Eigenvalues --- 0.01244 0.01505 0.01533 0.01708 0.01787 Eigenvalues --- 0.01819 0.01877 0.01957 0.02021 0.02060 Eigenvalues --- 0.02064 0.02079 0.02127 0.02133 0.02160 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02263 Eigenvalues --- 0.02290 0.02324 0.02400 0.02483 0.02508 Eigenvalues --- 0.02555 0.03483 0.04568 0.04740 0.04953 Eigenvalues --- 0.05517 0.06185 0.06415 0.07257 0.07403 Eigenvalues --- 0.07852 0.08248 0.09478 0.12610 0.12813 Eigenvalues --- 0.15491 0.15580 0.15825 0.15906 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16034 0.16117 Eigenvalues --- 0.16228 0.16600 0.19075 0.20642 0.22041 Eigenvalues --- 0.22556 0.22935 0.23182 0.23336 0.23692 Eigenvalues --- 0.23897 0.24349 0.24556 0.24778 0.24907 Eigenvalues --- 0.25074 0.25150 0.25519 0.25836 0.26097 Eigenvalues --- 0.27169 0.28443 0.31893 0.33638 0.34125 Eigenvalues --- 0.34459 0.34576 0.34959 0.35210 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35564 0.35700 Eigenvalues --- 0.35865 0.35955 0.36407 0.36514 0.39619 Eigenvalues --- 0.40351 0.40777 0.41076 0.41741 0.42395 Eigenvalues --- 0.43300 0.43712 0.44564 0.45365 0.45634 Eigenvalues --- 0.46180 0.46465 0.46679 0.46948 0.48862 Eigenvalues --- 0.49541 0.50600 0.51585 0.52151 0.52246 Eigenvalues --- 0.53204 0.54102 0.54722 0.55978 0.56863 Eigenvalues --- 0.59907 0.66183 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-7.33570448D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.09978914D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 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-0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D79 -3.06459 -0.00000 0.00000 -0.00007 -0.00007 -3.06466 D80 0.07644 -0.00000 0.00000 -0.00007 -0.00007 0.07637 D81 0.08936 -0.00000 0.00000 -0.00008 -0.00008 0.08928 D82 -3.05280 -0.00000 0.00000 -0.00008 -0.00008 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.015565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185026 5.343645 7.723420 2 9 0 -0.334114 7.422691 1.451698 3 9 0 2.955947 10.171523 4.811723 4 8 0 2.720127 5.928160 5.038285 5 1 0 1.770446 5.750524 5.006995 6 7 0 5.167104 6.083888 1.617365 7 7 0 4.921043 8.146143 2.518987 8 7 0 4.750318 7.190803 3.460536 9 7 0 1.882935 7.714797 8.752392 10 7 0 -0.100246 9.168822 15.948856 11 6 0 5.168074 7.431336 1.436420 12 6 0 4.896400 5.971345 2.903401 13 6 0 4.418108 7.541577 4.817749 14 6 0 2.919274 7.320715 5.137350 15 6 0 2.016688 8.106825 4.121852 16 6 0 1.203529 7.406184 3.225190 17 6 0 0.442690 8.112267 2.303928 18 6 0 0.410084 9.510505 2.297115 19 6 0 1.250229 10.170808 3.163111 20 6 0 2.055319 9.499665 4.037471 21 6 0 2.567856 7.838286 6.474456 22 6 0 2.204851 7.114839 7.599080 23 6 0 1.744944 5.491775 9.352808 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311062 11.075806 26 6 0 1.085410 6.428449 12.149883 27 6 0 0.734237 6.901974 13.404176 28 6 0 0.556932 8.277912 13.604454 29 6 0 0.736461 9.169576 12.537565 30 6 0 1.087159 8.685724 11.287558 31 6 0 0.194527 8.770006 14.897421 32 1 0 5.362264 7.900699 0.481601 33 1 0 4.796900 5.055724 3.467990 34 1 0 1.194189 6.323776 3.179584 35 1 0 -0.316586 10.017937 1.664573 36 1 0 2.580431 8.915163 6.605641 37 1 0 1.578759 4.609836 9.955993 38 1 0 1.225249 5.360686 12.018122 39 1 0 0.598232 6.214076 14.231551 40 1 0 0.599430 10.233995 12.694972 41 1 0 1.227990 9.367162 10.456095 42 1 0 4.677153 8.589142 4.958065 43 1 0 5.001284 6.923797 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664207 5.639316 4.208877 4.810199 7 N 6.513517 5.411022 3.635987 4.013769 4.674980 8 N 5.307062 5.471805 3.732313 2.864479 3.653161 9 N 2.602385 7.635494 4.766102 4.205657 4.230723 10 N 9.354798 14.603809 11.592301 11.725909 11.615014 11 C 7.265218 5.502216 4.877991 4.607105 5.207496 12 C 5.565801 5.618908 5.004851 3.048895 3.774316 13 C 4.273229 5.824779 3.009081 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466020 2.529084 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175374 3.827184 18 C 7.068092 2.372241 3.638903 5.067890 4.830268 19 C 6.706099 3.604334 2.372213 4.865896 4.817618 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775663 6.658184 4.204381 2.869039 2.961244 23 C 1.694261 8.395144 6.632346 4.444830 4.353583 24 C 2.561577 8.533301 6.093213 4.903706 4.851043 25 C 3.994580 9.756605 7.090988 6.362629 6.286634 26 C 4.688233 10.837653 8.447372 7.314192 7.207614 27 C 6.066644 12.011421 9.458129 8.653335 8.538865 28 C 6.771054 12.215352 9.308767 9.142209 9.043041 29 C 6.317601 11.273606 8.100535 8.407194 8.334778 30 C 5.007782 10.017954 6.901913 7.023116 6.966186 31 C 8.195629 13.523394 10.550403 10.566802 10.460464 32 H 8.311276 5.798129 5.449491 5.624515 6.164707 33 H 5.001347 5.999606 5.600547 2.745898 3.465647 34 H 4.752774 2.555174 4.535727 2.437164 2.000030 35 H 8.050881 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222070 3.376138 3.636851 37 H 2.427018 9.159381 7.700164 5.217715 5.082370 38 H 4.400674 10.878088 8.835817 7.160643 7.043090 39 H 6.755097 12.870690 10.485865 9.439297 9.310284 40 H 7.151641 11.626957 8.228164 9.036726 8.976512 41 H 4.957027 9.343463 5.957497 6.588313 6.562546 42 H 4.938738 6.226397 2.342625 3.304120 4.063138 43 H 3.917388 6.719471 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577337 14.374303 13.542476 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122911 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504425 3.317529 2.957899 4.649029 12.061810 16 C 4.476996 3.855667 3.561108 5.577346 12.911173 17 C 5.187078 4.483641 4.554392 6.619288 13.696537 18 C 5.901949 4.717993 5.056895 6.860354 13.665548 19 C 5.868062 4.241349 4.606464 6.137782 12.895853 20 C 5.216096 3.514284 3.595375 5.044398 12.109377 21 C 5.781465 4.612809 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479319 7.989642 6.829190 2.306809 7.773882 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342757 8.376039 2.437984 5.390761 26 C 11.301012 10.507935 9.461368 3.719366 4.831937 27 C 12.619370 11.728795 10.727922 4.859968 3.508612 28 C 13.029111 11.914294 11.030202 5.061411 2.592648 29 C 12.182071 10.905506 10.120230 4.214063 3.512404 30 C 10.813331 9.585283 8.770165 2.828962 4.834357 31 C 14.432659 13.264795 12.411747 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452450 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275761 4.200815 3.671066 5.784937 13.146259 35 H 6.749061 5.627290 6.073852 7.770426 14.311133 36 H 6.292050 4.771855 4.192078 2.556544 9.723478 37 H 9.196835 8.887372 7.675360 3.343945 7.714779 38 H 11.146165 10.566515 9.434391 4.079140 5.631119 39 H 13.416752 12.633437 11.584843 5.824415 3.488199 40 H 12.680710 11.251050 10.571930 4.851565 3.494553 41 H 10.218594 8.838960 8.129033 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792603 11.998210 43 H 3.981588 3.228274 2.077854 4.570558 11.837343 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786507 2.563318 1.569671 0.000000 16 C 4.349477 3.974872 3.589999 2.570494 1.398616 17 C 4.852369 4.977795 4.738030 3.845556 2.404651 18 C 5.263288 5.746326 5.127819 4.377002 2.807340 19 C 5.082881 5.567540 4.436907 3.847903 2.401389 20 C 4.553317 4.669786 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840187 7.194199 5.649270 4.742800 5.854505 24 C 9.038710 7.618482 5.694212 4.797865 5.767735 25 C 10.400502 9.042900 7.011556 6.164719 7.039642 26 C 11.508788 10.011494 8.130567 7.303068 8.254302 27 C 12.773657 11.333840 9.365187 8.560966 9.447639 28 C 13.039953 11.775557 9.625853 8.842439 9.595827 29 C 12.078746 10.970455 8.706347 7.933861 8.578616 30 C 10.736493 9.600638 7.366323 6.560865 7.248896 31 C 14.412729 13.183195 10.997612 10.236390 10.948652 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179274 34 H 4.478512 3.729189 3.815793 2.793323 2.177989 35 H 6.068282 6.714523 6.204209 5.459485 3.890339 36 H 5.968123 5.266531 2.908669 2.193845 2.672158 37 H 9.665773 7.911985 6.561902 5.689039 6.816004 38 H 11.480674 9.845222 8.172882 7.352310 8.397544 39 H 13.641135 12.118587 10.245652 9.450734 10.382703 40 H 12.469258 11.511255 9.158715 8.425350 8.946052 41 H 10.031262 9.057151 6.730569 5.944530 6.506391 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669101 6.088615 5.470655 4.288918 23 C 6.442498 7.632139 8.228902 7.774987 6.664257 24 C 6.548166 7.632995 7.998591 7.380338 6.304190 25 C 7.851428 8.846642 9.090265 8.413625 7.413070 26 C 8.978867 10.009553 10.345635 9.736246 8.728363 27 C 10.202265 11.169839 11.413865 10.762478 9.809609 28 C 10.435857 11.302317 11.375270 10.634160 9.760379 29 C 9.489364 10.292304 10.251321 9.441759 8.608133 30 C 8.164100 9.024954 9.053549 8.260672 7.359592 31 C 11.794875 12.613099 12.623887 11.864686 11.042349 32 H 5.006686 5.250509 5.514676 5.408579 5.112415 33 H 4.300690 5.445791 6.360831 6.231847 5.252542 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870248 4.860889 3.898345 2.685682 37 H 7.298223 8.491865 9.167375 8.784964 7.691973 38 H 9.027745 10.126656 10.601107 10.077158 9.028342 39 H 11.087267 12.078721 12.382755 11.772476 10.809138 40 H 9.901424 10.606605 10.424717 9.554261 8.809720 41 H 7.492130 8.285486 8.201126 7.337163 6.473080 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456111 5.696083 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510102 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472066 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878574 10.032361 11.374395 33 H 4.663704 5.293825 6.643467 7.240343 8.685825 34 H 3.877742 4.602082 6.253339 6.588730 7.958014 35 H 6.017131 7.071350 9.156691 8.892021 9.919586 36 H 1.084911 2.090250 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906508 6.124156 5.929363 7.120865 43 H 2.774187 3.498323 5.239631 5.405989 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514304 13.762596 13.980085 12.975145 11.647382 33 H 9.541216 10.892276 11.450228 10.754913 9.385346 34 H 8.971569 10.251251 10.625566 9.791828 8.445679 35 H 11.171022 12.191461 12.097581 10.956760 9.815657 36 H 6.257591 7.326762 7.313276 6.217128 4.919639 37 H 2.892041 4.225764 5.273536 5.307091 4.315971 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324148 9.472587 9.582960 8.562405 7.277353 43 H 7.728064 8.977314 9.336687 8.525119 7.200918 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012122 5.209477 3.830230 0.000000 35 H 13.301385 6.175067 7.350075 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832922 37 H 6.606121 10.719552 7.255993 7.000371 10.079064 38 H 4.579980 12.516305 9.271163 8.890909 11.457017 39 H 2.671917 14.649295 11.611410 11.068567 13.161884 40 H 2.675443 13.315228 11.382901 10.304666 11.070477 41 H 4.598915 10.896480 8.953169 7.887391 8.949865 42 H 10.904928 4.580618 3.836627 4.519503 6.150283 43 H 10.710534 5.131028 2.772045 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615570 2.222864 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537861 6.331845 4.959730 4.303583 0.000000 41 H 4.106019 4.796383 4.300207 4.959094 2.481745 42 H 2.686455 7.100296 8.496056 10.405579 8.899050 43 H 3.321997 6.072241 7.688420 9.799434 9.056357 41 42 43 41 H 0.000000 42 H 6.536847 0.000000 43 H 6.686776 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437208825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000063 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3338 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2511 1715. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000000031 -0.000000044 2 9 -0.000000794 -0.000000202 0.000000387 3 9 -0.000000615 0.000000092 -0.000000115 4 8 -0.000000126 0.000000048 -0.000000111 5 1 -0.000000019 -0.000000004 0.000000038 6 7 -0.000000593 0.000000399 -0.000000449 7 7 -0.000000801 0.000000367 -0.000000449 8 7 -0.000000423 0.000000337 -0.000000352 9 7 0.000000296 -0.000000096 0.000000009 10 7 0.000001180 -0.000000392 0.000000379 11 6 -0.000000783 0.000000489 -0.000000462 12 6 -0.000000473 0.000000383 -0.000000482 13 6 -0.000000315 0.000000277 -0.000000338 14 6 -0.000000175 0.000000148 -0.000000077 15 6 -0.000000485 0.000000091 0.000000056 16 6 -0.000000578 -0.000000045 0.000000095 17 6 -0.000000789 -0.000000207 0.000000238 18 6 -0.000000898 -0.000000123 0.000000283 19 6 -0.000000814 -0.000000079 0.000000217 20 6 -0.000000722 0.000000064 0.000000074 21 6 -0.000000106 0.000000004 -0.000000100 22 6 0.000000123 0.000000073 -0.000000003 23 6 0.000000578 -0.000000055 0.000000050 24 6 0.000000500 -0.000000108 0.000000098 25 6 0.000000676 -0.000000160 0.000000141 26 6 0.000000945 -0.000000200 0.000000116 27 6 0.000001086 -0.000000268 0.000000237 28 6 0.000000942 -0.000000297 0.000000233 29 6 0.000000647 -0.000000232 0.000000208 30 6 0.000000531 -0.000000217 0.000000171 31 6 0.000001061 -0.000000342 0.000000343 32 1 -0.000001010 0.000000469 -0.000000483 33 1 -0.000000227 0.000000374 -0.000000428 34 1 -0.000000417 -0.000000049 0.000000133 35 1 -0.000001105 -0.000000220 0.000000411 36 1 -0.000000187 0.000000056 -0.000000060 37 1 0.000000811 -0.000000125 0.000000051 38 1 0.000001051 -0.000000183 0.000000116 39 1 0.000001279 -0.000000287 0.000000225 40 1 0.000000555 -0.000000272 0.000000279 41 1 0.000000313 -0.000000167 0.000000166 42 1 -0.000000402 0.000000327 -0.000000369 43 1 -0.000000149 0.000000364 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000024 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= -5.46D-12 DEPred=-1.02D-11 R= 5.37D-01 Trust test= 5.37D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00085 0.00353 0.00419 0.00476 0.00877 Eigenvalues --- 0.01245 0.01507 0.01533 0.01707 0.01787 Eigenvalues --- 0.01819 0.01882 0.01958 0.02021 0.02060 Eigenvalues --- 0.02064 0.02083 0.02127 0.02132 0.02163 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02284 Eigenvalues --- 0.02292 0.02325 0.02397 0.02482 0.02508 Eigenvalues --- 0.02556 0.03483 0.04572 0.04740 0.04953 Eigenvalues --- 0.05516 0.06185 0.06413 0.07247 0.07386 Eigenvalues --- 0.07841 0.08247 0.09477 0.12589 0.12793 Eigenvalues --- 0.15498 0.15582 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16117 Eigenvalues --- 0.16229 0.16619 0.19071 0.20644 0.22041 Eigenvalues --- 0.22558 0.22933 0.23189 0.23320 0.23688 Eigenvalues --- 0.23897 0.24349 0.24546 0.24775 0.24906 Eigenvalues --- 0.25073 0.25149 0.25517 0.25836 0.26108 Eigenvalues --- 0.27151 0.28434 0.31896 0.33635 0.34114 Eigenvalues --- 0.34455 0.34577 0.34958 0.35208 0.35324 Eigenvalues --- 0.35359 0.35397 0.35457 0.35564 0.35699 Eigenvalues --- 0.35862 0.35951 0.36355 0.36520 0.39622 Eigenvalues --- 0.40314 0.40754 0.41082 0.41737 0.42394 Eigenvalues --- 0.43269 0.43723 0.44562 0.45361 0.45630 Eigenvalues --- 0.46179 0.46465 0.46676 0.46950 0.48869 Eigenvalues --- 0.49507 0.50602 0.51575 0.52096 0.52151 Eigenvalues --- 0.53210 0.54090 0.54723 0.55978 0.56861 Eigenvalues --- 0.59904 0.66167 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.20991019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45838 0.54162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 -0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 -0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 -0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 -0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 -0.00000 0.00000 0.00000 2.54855 R12 2.72241 0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 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0.00000 2.61843 R32 2.05018 0.00000 0.00000 -0.00000 0.00000 2.05018 R33 2.64175 -0.00000 -0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R35 2.78144 -0.00000 -0.00000 0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 -0.00000 0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 0.00000 2.05019 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 -0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R45 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 -0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 -0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A5 1.91508 -0.00000 -0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 -0.00000 0.00000 2.10958 A7 2.25794 -0.00000 -0.00000 0.00000 -0.00000 2.25794 A8 1.96000 0.00000 -0.00000 0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 -0.00000 0.00000 -0.00000 2.01222 A10 2.15047 0.00000 -0.00000 0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 -0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 -0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 -0.00000 0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 -0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 -0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 -0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 0.00000 -0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 -0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 -0.00000 0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 -0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 0.00000 2.08224 A31 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 -0.00000 0.00000 0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 -0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 -0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 -0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 0.00000 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0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18650 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 -0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 -0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 -0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 -0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 -0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 -0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 -0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 -0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 -0.00000 0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 -0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 -0.00000 0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 -0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 -0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 -0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 -0.00000 0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 -0.00000 0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 -0.00000 0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00647 0.00000 0.00000 -0.00000 0.00000 0.00648 D79 -3.06466 0.00000 0.00004 -0.00000 0.00004 -3.06462 D80 0.07637 0.00000 0.00004 0.00000 0.00004 0.07641 D81 0.08928 0.00000 0.00004 0.00000 0.00004 0.08932 D82 -3.05287 0.00000 0.00004 0.00000 0.00004 -3.05283 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 -0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 -0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 -0.00000 0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D93 3.13343 0.00000 -0.00000 -0.00000 -0.00000 3.13343 D94 -0.00570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 -0.00000 0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 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=-1.009818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185016 5.343645 7.723418 2 9 0 -0.334116 7.422713 1.451699 3 9 0 2.955964 10.171521 4.811725 4 8 0 2.720119 5.928160 5.038283 5 1 0 1.770437 5.750529 5.006994 6 7 0 5.167100 6.083876 1.617365 7 7 0 4.921045 8.146131 2.518987 8 7 0 4.750317 7.190793 3.460535 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100249 9.168820 15.948855 11 6 0 5.168074 7.431323 1.436420 12 6 0 4.896396 5.971334 2.903402 13 6 0 4.418109 7.541568 4.817749 14 6 0 2.919274 7.320713 5.137350 15 6 0 2.016692 8.106830 4.121853 16 6 0 1.203528 7.406195 3.225191 17 6 0 0.442693 8.112284 2.303930 18 6 0 0.410095 9.510521 2.297118 19 6 0 1.250244 10.170819 3.163115 20 6 0 2.055330 9.499670 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204849 7.114839 7.599079 23 6 0 1.744935 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085453 6.428453 12.149892 27 6 0 0.734279 6.901977 13.404185 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736416 9.169572 12.537555 30 6 0 1.087116 8.685720 11.287547 31 6 0 0.194524 8.770004 14.897421 32 1 0 5.362266 7.900686 0.481600 33 1 0 4.796893 5.055713 3.467990 34 1 0 1.194181 6.323787 3.179584 35 1 0 -0.316573 10.017958 1.664578 36 1 0 2.580439 8.915162 6.605642 37 1 0 1.578743 4.609837 9.955990 38 1 0 1.225330 5.360694 12.018140 39 1 0 0.598309 6.214082 14.231569 40 1 0 0.599352 10.233988 12.694953 41 1 0 1.227914 9.367155 10.456077 42 1 0 4.677159 8.589131 4.958066 43 1 0 5.001282 6.923785 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208876 4.810200 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766103 4.205658 4.230723 10 N 9.354797 14.603804 11.592304 11.725909 11.615012 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565800 5.618914 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395145 6.632347 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994580 9.756604 7.090989 6.362629 6.286633 26 C 4.688233 10.837668 8.447371 7.314193 7.207620 27 C 6.066643 12.011434 9.458128 8.653335 8.538869 28 C 6.771053 12.215349 9.308770 9.142209 9.043040 29 C 6.317601 11.273586 8.100540 8.407194 8.334771 30 C 5.007782 10.017933 6.901918 7.023115 6.966178 31 C 8.195628 13.523390 10.550406 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624513 6.164705 33 H 5.001346 5.999614 5.600548 2.745900 3.465650 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159381 7.700164 5.217716 5.082370 38 H 4.400673 10.878118 8.835812 7.160644 7.043102 39 H 6.755097 12.870713 10.485863 9.439298 9.310293 40 H 7.151640 11.626925 8.228172 9.036726 8.976501 41 H 4.957026 9.343426 5.957505 6.588312 6.562532 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649029 12.061809 16 C 4.477001 3.855667 3.561110 5.577345 12.911170 17 C 5.187083 4.483640 4.554394 6.619286 13.696534 18 C 5.901954 4.717993 5.056897 6.860352 13.665545 19 C 5.868066 4.241348 4.606465 6.137781 12.895852 20 C 5.216099 3.514284 3.595376 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479318 7.989641 6.829189 2.306809 7.773881 24 C 8.883823 8.036629 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390761 26 C 11.301004 10.507927 9.461359 3.719364 4.831937 27 C 12.619363 11.728789 10.727915 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182078 10.905515 10.120240 4.214064 3.512404 30 C 10.813339 9.585292 8.770175 2.828964 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275765 4.200814 3.671068 5.784935 13.146256 35 H 6.749067 5.627290 6.073854 7.770424 14.311129 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675360 3.343944 7.714777 38 H 11.146150 10.566498 9.434373 4.079137 5.631119 39 H 13.416741 12.633426 11.584830 5.824414 3.488199 40 H 12.680722 11.251066 10.571945 4.851567 3.494553 41 H 10.218607 8.838977 8.129051 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570557 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620849 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042899 7.011556 6.164720 7.039642 26 C 11.508781 10.011485 8.130556 7.303066 8.254306 27 C 12.773651 11.333833 9.365179 8.560965 9.447643 28 C 13.039954 11.775558 9.625854 8.842439 9.595826 29 C 12.078754 10.970463 8.706358 7.933863 8.578611 30 C 10.736501 9.600646 7.366335 6.560867 7.248890 31 C 14.412731 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911984 6.561903 5.689039 6.816004 38 H 11.480659 9.845205 8.172862 7.352305 8.397551 39 H 13.641124 12.118574 10.245638 9.450732 10.382710 40 H 12.469271 11.511268 9.158733 8.425353 8.946044 41 H 10.031277 9.057166 6.730591 5.944534 6.506380 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470655 4.288917 23 C 6.442498 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632994 7.998590 7.380338 6.304190 25 C 7.851427 8.846641 9.090264 8.413625 7.413070 26 C 8.978876 10.009565 10.345647 9.736253 8.728366 27 C 10.202272 11.169849 11.413875 10.762485 9.809612 28 C 10.435854 11.302314 11.375267 10.634159 9.760379 29 C 9.489353 10.292289 10.251306 9.441750 8.608129 30 C 8.164088 9.024937 9.053533 8.260662 7.359587 31 C 11.794872 12.613096 12.623884 11.864685 11.042349 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298223 8.491864 9.167375 8.784963 7.691973 38 H 9.027763 10.126680 10.601129 10.077172 9.028348 39 H 11.087280 12.078740 12.382772 11.772487 10.809143 40 H 9.901406 10.606580 10.424692 9.554245 8.809714 41 H 7.492107 8.285455 8.201096 7.337143 6.473071 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758871 2.422725 30 C 5.106524 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663705 5.293825 6.643466 7.240342 8.685824 34 H 3.877741 4.602081 6.253338 6.588729 7.958013 35 H 6.017130 7.071349 9.156691 8.892020 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218783 4.854336 2.718672 2.747685 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950467 6.186651 5.913619 4.627111 3.406978 41 H 4.470592 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929363 7.120866 43 H 2.774187 3.498323 5.239630 5.405988 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514297 13.762590 13.980086 12.975153 11.647389 33 H 9.541206 10.892268 11.450228 10.754920 9.385354 34 H 8.971578 10.251258 10.625563 9.791816 8.445665 35 H 11.171036 12.191473 12.097578 10.956741 9.815638 36 H 6.257588 7.326760 7.313278 6.217132 4.919644 37 H 2.892042 4.225764 5.273533 5.307088 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324137 9.472578 9.582962 8.562419 7.277368 43 H 7.728048 8.977301 9.336688 8.525133 7.200934 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012119 5.209477 3.830238 0.000000 35 H 13.301381 6.175070 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719552 7.255993 7.000371 10.079063 38 H 4.579980 12.516291 9.271145 8.890928 11.457043 39 H 2.671917 14.649285 11.611397 11.068580 13.161905 40 H 2.675443 13.315241 11.382914 10.304647 11.070446 41 H 4.598915 10.896494 8.953183 7.887368 8.949829 42 H 10.904931 4.580619 3.836627 4.519504 6.150282 43 H 10.710535 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615564 2.222870 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537868 6.331841 4.959730 4.303584 0.000000 41 H 4.106028 4.796379 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496033 10.405563 8.899073 43 H 3.321997 6.072241 7.688390 9.799413 9.056381 41 42 43 41 H 0.000000 42 H 6.536876 0.000000 43 H 6.686807 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436703027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000034 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1783 1279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2533 1384. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000387 -0.000000011 -0.000000025 2 9 -0.000000810 -0.000000220 0.000000374 3 9 -0.000000587 0.000000153 -0.000000053 4 8 -0.000000084 0.000000102 -0.000000106 5 1 -0.000000077 -0.000000023 0.000000033 6 7 -0.000000623 0.000000444 -0.000000491 7 7 -0.000000732 0.000000376 -0.000000408 8 7 -0.000000478 0.000000374 -0.000000391 9 7 0.000000265 -0.000000044 0.000000041 10 7 0.000001186 -0.000000397 0.000000366 11 6 -0.000000810 0.000000422 -0.000000459 12 6 -0.000000414 0.000000382 -0.000000439 13 6 -0.000000321 0.000000298 -0.000000344 14 6 -0.000000238 0.000000130 -0.000000138 15 6 -0.000000490 -0.000000015 0.000000024 16 6 -0.000000520 -0.000000050 0.000000160 17 6 -0.000000748 -0.000000094 0.000000277 18 6 -0.000000927 -0.000000143 0.000000301 19 6 -0.000000909 -0.000000061 0.000000135 20 6 -0.000000694 -0.000000011 0.000000027 21 6 -0.000000089 0.000000047 -0.000000071 22 6 0.000000158 -0.000000007 -0.000000008 23 6 0.000000619 -0.000000094 0.000000035 24 6 0.000000518 -0.000000123 0.000000067 25 6 0.000000662 -0.000000170 0.000000141 26 6 0.000000925 -0.000000207 0.000000150 27 6 0.000001057 -0.000000249 0.000000206 28 6 0.000000930 -0.000000284 0.000000270 29 6 0.000000671 -0.000000253 0.000000260 30 6 0.000000542 -0.000000186 0.000000177 31 6 0.000001078 -0.000000358 0.000000288 32 1 -0.000001012 0.000000469 -0.000000477 33 1 -0.000000223 0.000000355 -0.000000432 34 1 -0.000000417 -0.000000056 0.000000128 35 1 -0.000001070 -0.000000226 0.000000422 36 1 -0.000000204 0.000000059 -0.000000041 37 1 0.000000815 -0.000000107 0.000000042 38 1 0.000001032 -0.000000182 0.000000108 39 1 0.000001268 -0.000000290 0.000000213 40 1 0.000000571 -0.000000268 0.000000275 41 1 0.000000334 -0.000000159 0.000000165 42 1 -0.000000413 0.000000323 -0.000000367 43 1 -0.000000130 0.000000353 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 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 0.000000011 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 21 120 DE= -2.23D-11 DEPred=-1.01D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.47108243D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501492D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 -0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 -0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 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0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92958 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 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0.00000 0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06462 -0.00000 0.00000 -0.00004 -0.00004 -3.06466 D80 0.07641 -0.00000 0.00000 -0.00004 -0.00004 0.07637 D81 0.08932 -0.00000 0.00000 -0.00004 -0.00004 0.08928 D82 -3.05283 -0.00000 0.00000 -0.00004 -0.00004 -3.05287 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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=-3.090999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185027 5.343644 7.723420 2 9 0 -0.334117 7.422692 1.451702 3 9 0 2.955950 10.171522 4.811723 4 8 0 2.720129 5.928159 5.038285 5 1 0 1.770447 5.750523 5.006996 6 7 0 5.167104 6.083888 1.617363 7 7 0 4.921042 8.146142 2.518986 8 7 0 4.750318 7.190803 3.460534 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100248 9.168823 15.948854 11 6 0 5.168073 7.431336 1.436418 12 6 0 4.896401 5.971345 2.903400 13 6 0 4.418110 7.541576 4.817748 14 6 0 2.919276 7.320714 5.137350 15 6 0 2.016689 8.106825 4.121853 16 6 0 1.203528 7.406185 3.225192 17 6 0 0.442689 8.112268 2.303931 18 6 0 0.410083 9.510505 2.297118 19 6 0 1.250229 10.170808 3.163113 20 6 0 2.055319 9.499665 4.037472 21 6 0 2.567858 7.838285 6.474457 22 6 0 2.204852 7.114838 7.599080 23 6 0 1.744944 5.491775 9.352807 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311062 11.075806 26 6 0 1.085410 6.428449 12.149882 27 6 0 0.734236 6.901974 13.404175 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736460 9.169577 12.537564 30 6 0 1.087158 8.685724 11.287557 31 6 0 0.194525 8.770007 14.897420 32 1 0 5.362262 7.900699 0.481599 33 1 0 4.796902 5.055723 3.467989 34 1 0 1.194188 6.323777 3.179586 35 1 0 -0.316588 10.017937 1.664577 36 1 0 2.580434 8.915162 6.605642 37 1 0 1.578758 4.609835 9.955993 38 1 0 1.225249 5.360686 12.018122 39 1 0 0.598231 6.214076 14.231551 40 1 0 0.599429 10.233996 12.694970 41 1 0 1.227989 9.367162 10.456094 42 1 0 4.677155 8.589141 4.958064 43 1 0 5.001286 6.923797 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777838 4.457068 4.581351 0.966658 0.000000 6 N 6.835545 5.664209 5.639316 4.208877 4.810199 7 N 6.513518 5.411023 3.635986 4.013768 4.674979 8 N 5.307062 5.471806 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354798 14.603804 11.592301 11.725909 11.615014 11 C 7.265219 5.502217 4.877990 4.607104 5.207496 12 C 5.565802 5.618910 5.004851 3.048895 3.774316 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175374 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706098 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204382 2.869040 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353582 24 C 2.561577 8.533298 6.093214 4.903706 4.851042 25 C 3.994580 9.756602 7.090988 6.362629 6.286633 26 C 4.688233 10.837649 8.447372 7.314193 7.207613 27 C 6.066644 12.011417 9.458129 8.653335 8.538864 28 C 6.771054 12.215348 9.308767 9.142210 9.043041 29 C 6.317601 11.273601 8.100535 8.407195 8.334778 30 C 5.007782 10.017950 6.901913 7.023116 6.966185 31 C 8.195629 13.523389 10.550403 10.566803 10.460464 32 H 8.311277 5.798130 5.449491 5.624515 6.164706 33 H 5.001349 5.999609 5.600547 2.745899 3.465648 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217715 5.082370 38 H 4.400674 10.878085 8.835817 7.160644 7.043089 39 H 6.755097 12.870686 10.485865 9.439297 9.310284 40 H 7.151641 11.626952 8.228164 9.036726 8.976511 41 H 4.957027 9.343458 5.957497 6.588313 6.562545 42 H 4.938739 6.226397 2.342625 3.304120 4.063138 43 H 3.917390 6.719472 3.900371 2.532501 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504426 3.317529 2.957899 4.649028 12.061808 16 C 4.476998 3.855668 3.561109 5.577344 12.911169 17 C 5.187080 4.483641 4.554393 6.619285 13.696533 18 C 5.901951 4.717993 5.056896 6.860351 13.665544 19 C 5.868063 4.241348 4.606464 6.137780 12.895850 20 C 5.216096 3.514284 3.595375 5.044397 12.109375 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989642 6.829191 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342758 8.376040 2.437984 5.390761 26 C 11.301013 10.507936 9.461369 3.719366 4.831937 27 C 12.619371 11.728796 10.727923 4.859968 3.508612 28 C 13.029112 11.914294 11.030203 5.061411 2.592648 29 C 12.182072 10.905506 10.120231 4.214063 3.512404 30 C 10.813332 9.585283 8.770166 2.828962 4.834357 31 C 14.432660 13.264796 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275763 4.200815 3.671067 5.784935 13.146257 35 H 6.749063 5.627290 6.073853 7.770423 14.311128 36 H 6.292050 4.771854 4.192077 2.556544 9.723478 37 H 9.196836 8.887373 7.675361 3.343945 7.714779 38 H 11.146166 10.566515 9.434392 4.079140 5.631119 39 H 13.416753 12.633438 11.584844 5.824415 3.488199 40 H 12.680711 11.251050 10.571930 4.851565 3.494553 41 H 10.218594 8.838960 8.129034 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998211 43 H 3.981588 3.228274 2.077853 4.570559 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786508 2.563318 1.569671 0.000000 16 C 4.349478 3.974874 3.590000 2.570494 1.398616 17 C 4.852370 4.977797 4.738031 3.845556 2.404651 18 C 5.263289 5.746328 5.127820 4.377002 2.807340 19 C 5.082881 5.567541 4.436907 3.847904 2.401389 20 C 4.553317 4.669786 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649271 4.742800 5.854504 24 C 9.038710 7.618483 5.694213 4.797865 5.767733 25 C 10.400503 9.042901 7.011557 6.164720 7.039641 26 C 11.508789 10.011495 8.130568 7.303068 8.254301 27 C 12.773658 11.333842 9.365188 8.560966 9.447638 28 C 13.039953 11.775559 9.625854 8.842439 9.595825 29 C 12.078747 10.970457 8.706348 7.933861 8.578614 30 C 10.736493 9.600639 7.366325 6.560865 7.248894 31 C 14.412730 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179275 34 H 4.478513 3.729191 3.815794 2.793323 2.177989 35 H 6.068283 6.714525 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561904 5.689039 6.816003 38 H 11.480675 9.845223 8.172884 7.352310 8.397543 39 H 13.641136 12.118588 10.245653 9.450734 10.382702 40 H 12.469258 11.511256 9.158716 8.425350 8.946051 41 H 10.031263 9.057152 6.730570 5.944530 6.506389 42 H 3.739452 3.335052 1.088202 2.175130 2.830187 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442496 7.632136 8.228900 7.774986 6.664256 24 C 6.548164 7.632992 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413068 26 C 8.978865 10.009550 10.345632 9.736244 8.728362 27 C 10.202262 11.169836 11.413861 10.762476 9.809607 28 C 10.435854 11.302313 11.375266 10.634157 9.760378 29 C 9.489361 10.292300 10.251317 9.441756 8.608131 30 C 8.164097 9.024950 9.053546 8.260669 7.359590 31 C 11.794872 12.613095 12.623883 11.864683 11.042347 32 H 5.006687 5.250510 5.514676 5.408579 5.112415 33 H 4.300692 5.445793 6.360833 6.231848 5.252543 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685682 37 H 7.298221 8.491862 9.167373 8.784962 7.691972 38 H 9.027743 10.126653 10.601105 10.077157 9.028341 39 H 11.087264 12.078718 12.382751 11.772474 10.809137 40 H 9.901421 10.606601 10.424712 9.554257 8.809718 41 H 7.492127 8.285482 8.201122 7.337160 6.473078 42 H 4.058117 5.020212 5.112479 4.179394 2.924135 43 H 4.456111 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510103 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293826 6.643469 7.240344 8.685827 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017130 7.071349 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913621 4.627111 3.406978 41 H 4.470587 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929364 7.120866 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514305 13.762596 13.980085 12.975145 11.647382 33 H 9.541217 10.892277 11.450230 10.754914 9.385348 34 H 8.971566 10.251248 10.625563 9.791826 8.445676 35 H 11.171018 12.191457 12.097577 10.956755 9.815653 36 H 6.257591 7.326762 7.313276 6.217128 4.919639 37 H 2.892041 4.225764 5.273536 5.307091 4.315971 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324150 9.472589 9.582961 8.562406 7.277354 43 H 7.728066 8.977316 9.336689 8.525121 7.200920 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012119 5.209478 3.830233 0.000000 35 H 13.301380 6.175068 7.350078 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832921 37 H 6.606121 10.719553 7.255995 7.000369 10.079061 38 H 4.579980 12.516306 9.271165 8.890907 11.457013 39 H 2.671917 14.649295 11.611412 11.068564 13.161880 40 H 2.675443 13.315228 11.382903 10.304663 11.070472 41 H 4.598915 10.896480 8.953170 7.887389 8.949860 42 H 10.904929 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615570 2.222864 0.000000 39 H 8.329435 4.670698 2.453710 0.000000 40 H 6.537861 6.331845 4.959730 4.303583 0.000000 41 H 4.106019 4.796383 4.300207 4.959094 2.481745 42 H 2.686454 7.100297 8.496057 10.405580 8.899051 43 H 3.321997 6.072244 7.688422 9.799436 9.056359 41 42 43 41 H 0.000000 42 H 6.536849 0.000000 43 H 6.686778 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437221557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000034 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000000004 -0.000000009 2 9 -0.000000804 -0.000000220 0.000000365 3 9 -0.000000647 0.000000067 -0.000000130 4 8 -0.000000106 0.000000057 -0.000000107 5 1 -0.000000039 -0.000000002 0.000000034 6 7 -0.000000590 0.000000400 -0.000000460 7 7 -0.000000780 0.000000384 -0.000000442 8 7 -0.000000419 0.000000321 -0.000000395 9 7 0.000000291 -0.000000112 0.000000028 10 7 0.000001185 -0.000000392 0.000000374 11 6 -0.000000801 0.000000487 -0.000000456 12 6 -0.000000473 0.000000388 -0.000000448 13 6 -0.000000321 0.000000276 -0.000000323 14 6 -0.000000241 0.000000159 -0.000000068 15 6 -0.000000437 0.000000042 0.000000074 16 6 -0.000000569 -0.000000042 0.000000085 17 6 -0.000000797 -0.000000215 0.000000256 18 6 -0.000000924 -0.000000172 0.000000247 19 6 -0.000000814 0.000000022 0.000000242 20 6 -0.000000638 0.000000063 0.000000116 21 6 -0.000000101 -0.000000000 -0.000000093 22 6 0.000000141 0.000000043 -0.000000008 23 6 0.000000604 -0.000000046 -0.000000002 24 6 0.000000502 -0.000000095 0.000000112 25 6 0.000000669 -0.000000151 0.000000126 26 6 0.000000948 -0.000000200 0.000000104 27 6 0.000001073 -0.000000245 0.000000240 28 6 0.000000947 -0.000000306 0.000000221 29 6 0.000000651 -0.000000237 0.000000234 30 6 0.000000536 -0.000000236 0.000000163 31 6 0.000001055 -0.000000344 0.000000344 32 1 -0.000001008 0.000000471 -0.000000492 33 1 -0.000000227 0.000000373 -0.000000427 34 1 -0.000000425 -0.000000057 0.000000137 35 1 -0.000001118 -0.000000205 0.000000398 36 1 -0.000000198 0.000000055 -0.000000055 37 1 0.000000814 -0.000000115 0.000000042 38 1 0.000001046 -0.000000181 0.000000114 39 1 0.000001278 -0.000000287 0.000000222 40 1 0.000000557 -0.000000275 0.000000277 41 1 0.000000317 -0.000000166 0.000000168 42 1 -0.000000405 0.000000332 -0.000000376 43 1 -0.000000140 0.000000364 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000022 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 4.00D-11 DEPred=-3.09D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.75780208D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501494D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23667 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85435 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06466 0.00000 0.00000 0.00006 0.00006 -3.06460 D80 0.07637 0.00000 0.00000 0.00006 0.00006 0.07643 D81 0.08928 0.00000 0.00000 0.00006 0.00006 0.08935 D82 -3.05287 0.00000 0.00000 0.00006 0.00006 -3.05281 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-7.315854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185011 5.343645 7.723416 2 9 0 -0.334118 7.422724 1.451701 3 9 0 2.955973 10.171520 4.811726 4 8 0 2.720116 5.928159 5.038281 5 1 0 1.770434 5.750531 5.006992 6 7 0 5.167100 6.083869 1.617365 7 7 0 4.921045 8.146125 2.518985 8 7 0 4.750318 7.190787 3.460535 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100252 9.168818 15.948854 11 6 0 5.168074 7.431316 1.436419 12 6 0 4.896395 5.971328 2.903402 13 6 0 4.418110 7.541563 4.817749 14 6 0 2.919274 7.320713 5.137349 15 6 0 2.016694 8.106832 4.121854 16 6 0 1.203527 7.406201 3.225192 17 6 0 0.442694 8.112292 2.303932 18 6 0 0.410100 9.510530 2.297122 19 6 0 1.250251 10.170824 3.163118 20 6 0 2.055336 9.499672 4.037475 21 6 0 2.567860 7.838284 6.474456 22 6 0 2.204848 7.114839 7.599078 23 6 0 1.744930 5.491776 9.352804 24 6 0 1.633884 6.832182 9.733936 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085475 6.428455 12.149897 27 6 0 0.734300 6.901978 13.404190 28 6 0 0.556929 8.277910 13.604452 29 6 0 0.736393 9.169570 12.537549 30 6 0 1.087093 8.685718 11.287541 31 6 0 0.194522 8.770003 14.897420 32 1 0 5.362266 7.900678 0.481599 33 1 0 4.796891 5.055708 3.467992 34 1 0 1.194177 6.323793 3.179584 35 1 0 -0.316568 10.017970 1.664583 36 1 0 2.580443 8.915161 6.605642 37 1 0 1.578734 4.609837 9.955987 38 1 0 1.225372 5.360698 12.018148 39 1 0 0.598348 6.214085 14.231577 40 1 0 0.599311 10.233984 12.694944 41 1 0 1.227874 9.367152 10.456067 42 1 0 4.677163 8.589126 4.958065 43 1 0 5.001281 6.923779 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664218 5.639318 4.208876 4.810200 7 N 6.513515 5.411020 3.635986 4.013765 4.674976 8 N 5.307060 5.471809 3.732312 2.864477 3.653160 9 N 2.602385 7.635490 4.766102 4.205658 4.230723 10 N 9.354796 14.603801 11.592305 11.725909 11.615012 11 C 7.265216 5.502219 4.877992 4.607102 5.207494 12 C 5.565799 5.618918 5.004852 3.048895 3.774318 13 C 4.273229 5.824781 3.009078 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638014 2.787821 2.497487 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067891 4.830270 19 C 6.706099 3.604335 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815688 2.891244 2.394652 2.673584 22 C 1.775664 6.658182 4.204381 2.869040 2.961243 23 C 1.694261 8.395143 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994579 9.756602 7.090989 6.362630 6.286633 26 C 4.688232 10.837675 8.447369 7.314193 7.207623 27 C 6.066643 12.011440 9.458127 8.653335 8.538872 28 C 6.771052 12.215346 9.308770 9.142209 9.043039 29 C 6.317600 11.273575 8.100542 8.407194 8.334768 30 C 5.007781 10.017922 6.901920 7.023115 6.966174 31 C 8.195628 13.523386 10.550407 10.566803 10.460462 32 H 8.311274 5.798131 5.449493 5.624512 6.164704 33 H 5.001346 5.999620 5.600548 2.745902 3.465652 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106156 2.222070 3.376138 3.636850 37 H 2.427019 9.159379 7.700164 5.217716 5.082370 38 H 4.400673 10.878133 8.835809 7.160644 7.043108 39 H 6.755096 12.870724 10.485861 9.439298 9.310297 40 H 7.151639 11.626907 8.228176 9.036726 8.976495 41 H 4.957026 9.343405 5.957509 6.588312 6.562525 42 H 4.938739 6.226397 2.342623 3.304120 4.063138 43 H 3.917387 6.719474 3.900369 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577339 14.374307 13.542479 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536568 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122915 14 C 4.355776 3.397679 2.486223 3.781247 11.376365 15 C 4.504431 3.317528 2.957901 4.649028 12.061808 16 C 4.477005 3.855666 3.561111 5.577344 12.911168 17 C 5.187088 4.483640 4.554396 6.619285 13.696530 18 C 5.901960 4.717993 5.056899 6.860350 13.665542 19 C 5.868071 4.241349 4.606467 6.137779 12.895849 20 C 5.216102 3.514284 3.595377 5.044396 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859293 1.339294 8.902307 23 C 8.479318 7.989640 6.829189 2.306809 7.773880 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342758 8.376038 2.437985 5.390760 26 C 11.301000 10.507923 9.461354 3.719364 4.831938 27 C 12.619360 11.728786 10.727911 4.859966 3.508612 28 C 13.029111 11.914296 11.030204 5.061412 2.592648 29 C 12.182082 10.905520 10.120245 4.214065 3.512404 30 C 10.813343 9.585297 8.770180 2.828965 4.834357 31 C 14.432661 13.264799 12.411750 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452455 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275769 4.200813 3.671069 5.784934 13.146254 35 H 6.749073 5.627291 6.073857 7.770421 14.311124 36 H 6.292051 4.771855 4.192078 2.556544 9.723481 37 H 9.196834 8.887372 7.675360 3.343944 7.714775 38 H 11.146142 10.566490 9.434364 4.079136 5.631120 39 H 13.416735 12.633420 11.584824 5.824413 3.488199 40 H 12.680729 11.251074 10.571954 4.851568 3.494553 41 H 10.218615 8.838986 8.129061 2.462091 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998216 43 H 3.981588 3.228275 2.077853 4.570557 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548363 0.000000 15 C 4.195126 3.786513 2.563318 1.569671 0.000000 16 C 4.349479 3.974881 3.590001 2.570495 1.398616 17 C 4.852373 4.977805 4.738032 3.845556 2.404651 18 C 5.263294 5.746335 5.127820 4.377002 2.807340 19 C 5.082886 5.567547 4.436907 3.847903 2.401389 20 C 4.553321 4.669791 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840186 7.194198 5.649270 4.742800 5.854504 24 C 9.038709 7.618481 5.694211 4.797865 5.767733 25 C 10.400502 9.042899 7.011556 6.164720 7.039641 26 C 11.508777 10.011480 8.130551 7.303065 8.254307 27 C 12.773648 11.333829 9.365175 8.560964 9.447644 28 C 13.039955 11.775558 9.625855 8.842440 9.595825 29 C 12.078759 10.970467 8.706364 7.933864 8.578608 30 C 10.736505 9.600650 7.366341 6.560868 7.248886 31 C 14.412732 13.183196 10.997615 10.236391 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382669 4.179281 34 H 4.478514 3.729199 3.815795 2.793323 2.177989 35 H 6.068289 6.714533 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911984 6.561903 5.689039 6.816003 38 H 11.480652 9.845196 8.172852 7.352303 8.397554 39 H 13.641119 12.118568 10.245631 9.450731 10.382712 40 H 12.469279 11.511275 9.158742 8.425355 8.946039 41 H 10.031285 9.057174 6.730603 5.944536 6.506374 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550467 4.688783 4.990236 4.259318 2.993621 22 C 4.496490 5.669099 6.088613 5.470653 4.288916 23 C 6.442498 7.632138 8.228901 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413068 26 C 8.978880 10.009570 10.345651 9.736255 8.728367 27 C 10.202275 11.169853 11.413878 10.762486 9.809612 28 C 10.435853 11.302311 11.375264 10.634156 9.760378 29 C 9.489346 10.292279 10.251296 9.441743 8.608126 30 C 8.164080 9.024927 9.053523 8.260654 7.359584 31 C 11.794870 12.613093 12.623881 11.864683 11.042348 32 H 5.006687 5.250511 5.514680 5.408583 5.112419 33 H 4.300702 5.445804 6.360843 6.231855 5.252548 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401106 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870245 4.860885 3.898342 2.685679 37 H 7.298222 8.491863 9.167373 8.784962 7.691971 38 H 9.027771 10.126691 10.601139 10.077177 9.028350 39 H 11.087286 12.078748 12.382779 11.772491 10.809145 40 H 9.901396 10.606565 10.424677 9.554235 8.809709 41 H 7.492094 8.285438 8.201079 7.337131 6.473065 42 H 4.058117 5.020212 5.112479 4.179393 2.924134 43 H 4.456113 5.696085 6.169764 5.486510 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472070 5.546780 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663705 5.293825 6.643466 7.240341 8.685824 34 H 3.877741 4.602080 6.253338 6.588728 7.958012 35 H 6.017128 7.071347 9.156689 8.892017 9.919581 36 H 1.084911 2.090251 4.468170 3.875694 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218781 4.854335 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950469 6.186652 5.913618 4.627111 3.406977 41 H 4.470595 3.766932 4.062398 2.666906 2.147770 42 H 2.704139 3.906510 6.124157 5.929364 7.120867 43 H 2.774187 3.498323 5.239630 5.405988 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514294 13.762588 13.980087 12.975158 11.647394 33 H 9.541201 10.892263 11.450227 10.754923 9.385358 34 H 8.971582 10.251261 10.625561 9.791809 8.445658 35 H 11.171041 12.191477 12.097574 10.956729 9.815625 36 H 6.257587 7.326759 7.313278 6.217135 4.919646 37 H 2.892043 4.225764 5.273532 5.307086 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324132 9.472574 9.582964 8.562428 7.277376 43 H 7.728041 8.977295 9.336688 8.525141 7.200943 31 32 33 34 35 31 C 0.000000 32 H 15.338748 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012116 5.209477 3.830244 0.000000 35 H 13.301376 6.175073 7.350088 4.269018 0.000000 36 H 8.629442 6.802324 5.445445 4.513845 5.832918 37 H 6.606117 10.719551 7.255992 7.000370 10.079060 38 H 4.579980 12.516284 9.271135 8.890937 11.457054 39 H 2.671917 14.649280 11.611390 11.068587 13.161913 40 H 2.675443 13.315248 11.382920 10.304636 11.070427 41 H 4.598915 10.896502 8.953191 7.887355 8.949808 42 H 10.904933 4.580619 3.836626 4.519504 6.150282 43 H 10.710536 5.131029 2.772042 4.501712 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615561 2.222873 0.000000 39 H 8.329430 4.670700 2.453711 0.000000 40 H 6.537872 6.331838 4.959730 4.303583 0.000000 41 H 4.106033 4.796376 4.300207 4.959094 2.481745 42 H 2.686456 7.100298 8.496022 10.405556 8.899086 43 H 3.321997 6.072243 7.688375 9.799403 9.056394 41 42 43 41 H 0.000000 42 H 6.536891 0.000000 43 H 6.686822 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436527171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1823. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 904 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1823. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3349 2684. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000359 -0.000000018 -0.000000073 2 9 -0.000000813 -0.000000210 0.000000394 3 9 -0.000000610 0.000000193 -0.000000031 4 8 -0.000000050 0.000000137 -0.000000115 5 1 -0.000000126 -0.000000041 0.000000032 6 7 -0.000000682 0.000000471 -0.000000493 7 7 -0.000000653 0.000000405 -0.000000362 8 7 -0.000000570 0.000000397 -0.000000406 9 7 0.000000221 -0.000000005 0.000000084 10 7 0.000001184 -0.000000407 0.000000349 11 6 -0.000000830 0.000000358 -0.000000461 12 6 -0.000000323 0.000000368 -0.000000424 13 6 -0.000000287 0.000000330 -0.000000377 14 6 -0.000000237 0.000000037 -0.000000171 15 6 -0.000000543 0.000000017 -0.000000030 16 6 -0.000000504 -0.000000097 0.000000214 17 6 -0.000000716 -0.000000049 0.000000281 18 6 -0.000000936 -0.000000109 0.000000353 19 6 -0.000000937 -0.000000134 0.000000107 20 6 -0.000000672 -0.000000007 -0.000000055 21 6 -0.000000091 0.000000132 0.000000005 22 6 0.000000190 -0.000000070 -0.000000020 23 6 0.000000641 -0.000000128 0.000000082 24 6 0.000000547 -0.000000103 -0.000000001 25 6 0.000000658 -0.000000191 0.000000134 26 6 0.000000912 -0.000000202 0.000000201 27 6 0.000001062 -0.000000317 0.000000150 28 6 0.000000920 -0.000000264 0.000000280 29 6 0.000000694 -0.000000255 0.000000217 30 6 0.000000529 -0.000000130 0.000000201 31 6 0.000001082 -0.000000333 0.000000327 32 1 -0.000001017 0.000000471 -0.000000466 33 1 -0.000000217 0.000000343 -0.000000450 34 1 -0.000000402 -0.000000073 0.000000117 35 1 -0.000001037 -0.000000226 0.000000422 36 1 -0.000000209 0.000000051 -0.000000031 37 1 0.000000815 -0.000000107 0.000000049 38 1 0.000001028 -0.000000188 0.000000108 39 1 0.000001266 -0.000000297 0.000000219 40 1 0.000000572 -0.000000253 0.000000277 41 1 0.000000340 -0.000000157 0.000000171 42 1 -0.000000431 0.000000317 -0.000000353 43 1 -0.000000128 0.000000343 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000028 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 4.55D-12 DEPred=-7.32D-12 R=-6.22D-01 Trust test=-6.22D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.07651740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501491D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89544 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00001 0.00001 -0.32820 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85435 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77765 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13986 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06460 -0.00000 0.00000 -0.00007 -0.00007 -3.06467 D80 0.07643 -0.00000 0.00000 -0.00007 -0.00007 0.07636 D81 0.08935 -0.00000 0.00000 -0.00008 -0.00008 0.08927 D82 -3.05281 -0.00000 0.00000 -0.00008 -0.00008 -3.05288 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00306 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00569 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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=-1.062796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185029 5.343645 7.723421 2 9 0 -0.334116 7.422685 1.451701 3 9 0 2.955944 10.171523 4.811722 4 8 0 2.720130 5.928159 5.038286 5 1 0 1.770449 5.750522 5.006996 6 7 0 5.167105 6.083892 1.617363 7 7 0 4.921042 8.146146 2.518986 8 7 0 4.750318 7.190806 3.460535 9 7 0 1.882935 7.714797 8.752392 10 7 0 -0.100247 9.168824 15.948855 11 6 0 5.168073 7.431340 1.436419 12 6 0 4.896402 5.971349 2.903400 13 6 0 4.418109 7.541579 4.817748 14 6 0 2.919275 7.320715 5.137350 15 6 0 2.016688 8.106823 4.121853 16 6 0 1.203529 7.406181 3.225192 17 6 0 0.442689 8.112263 2.303930 18 6 0 0.410081 9.510500 2.297116 19 6 0 1.250225 10.170805 3.163111 20 6 0 2.055316 9.499664 4.037471 21 6 0 2.567857 7.838286 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744946 5.491775 9.352808 24 6 0 1.633888 6.832181 9.733938 25 6 0 1.264459 7.311062 11.075806 26 6 0 1.085397 6.428448 12.149880 27 6 0 0.734223 6.901973 13.404173 28 6 0 0.556932 8.277913 13.604453 29 6 0 0.736473 9.169578 12.537568 30 6 0 1.087171 8.685725 11.287560 31 6 0 0.194526 8.770007 14.897420 32 1 0 5.362261 7.900703 0.481599 33 1 0 4.796903 5.055726 3.467988 34 1 0 1.194191 6.323773 3.179586 35 1 0 -0.316591 10.017931 1.664574 36 1 0 2.580432 8.915163 6.605641 37 1 0 1.578763 4.609835 9.955994 38 1 0 1.225225 5.360684 12.018117 39 1 0 0.598209 6.214075 14.231546 40 1 0 0.599452 10.233998 12.694976 41 1 0 1.228012 9.367163 10.456100 42 1 0 4.677152 8.589144 4.958065 43 1 0 5.001287 6.923800 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255946 0.000000 5 H 2.777838 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664207 5.639316 4.208877 4.810199 7 N 6.513518 5.411024 3.635986 4.013769 4.674980 8 N 5.307063 5.471805 3.732313 2.864479 3.653161 9 N 2.602385 7.635491 4.766102 4.205657 4.230723 10 N 9.354798 14.603806 11.592301 11.725909 11.615014 11 C 7.265219 5.502216 4.877990 4.607105 5.207496 12 C 5.565802 5.618908 5.004851 3.048895 3.774316 13 C 4.273230 5.824779 3.009081 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370888 2.466020 2.529084 16 C 5.044944 2.347316 3.638015 2.787819 2.497485 17 C 6.330235 1.343591 4.104391 4.175374 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830268 19 C 6.706099 3.604334 2.372213 4.865896 4.817618 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961244 23 C 1.694261 8.395142 6.632347 4.444831 4.353582 24 C 2.561577 8.533298 6.093214 4.903706 4.851042 25 C 3.994580 9.756603 7.090988 6.362629 6.286634 26 C 4.688233 10.837645 8.447373 7.314193 7.207611 27 C 6.066644 12.011414 9.458129 8.653335 8.538862 28 C 6.771054 12.215349 9.308767 9.142210 9.043041 29 C 6.317602 11.273608 8.100533 8.407195 8.334780 30 C 5.007783 10.017956 6.901912 7.023116 6.966188 31 C 8.195629 13.523391 10.550402 10.566803 10.460464 32 H 8.311277 5.798130 5.449490 5.624516 6.164707 33 H 5.001349 5.999605 5.600547 2.745898 3.465647 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159379 7.700164 5.217715 5.082370 38 H 4.400674 10.878076 8.835819 7.160644 7.043086 39 H 6.755097 12.870679 10.485866 9.439297 9.310281 40 H 7.151641 11.626963 8.228162 9.036727 8.976515 41 H 4.957027 9.343470 5.957495 6.588314 6.562550 42 H 4.938739 6.226397 2.342626 3.304120 4.063138 43 H 3.917390 6.719471 3.900372 2.532501 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504425 3.317529 2.957899 4.649029 12.061809 16 C 4.476996 3.855668 3.561108 5.577345 12.911171 17 C 5.187077 4.483642 4.554392 6.619286 13.696535 18 C 5.901948 4.717993 5.056895 6.860353 13.665546 19 C 5.868061 4.241348 4.606463 6.137781 12.895851 20 C 5.216095 3.514284 3.595374 5.044397 12.109375 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479321 7.989643 6.829192 2.306809 7.773883 24 C 8.883825 8.036630 7.014011 1.343305 6.862384 25 C 10.305277 9.342758 8.376039 2.437984 5.390761 26 C 11.301016 10.507938 9.461372 3.719366 4.831937 27 C 12.619373 11.728798 10.727925 4.859968 3.508612 28 C 13.029111 11.914294 11.030203 5.061411 2.592648 29 C 12.182069 10.905503 10.120228 4.214062 3.512404 30 C 10.813330 9.585280 8.770163 2.828961 4.834357 31 C 14.432660 13.264795 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452450 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275761 4.200816 3.671066 5.784936 13.146258 35 H 6.749060 5.627290 6.073852 7.770425 14.311131 36 H 6.292050 4.771854 4.192077 2.556544 9.723477 37 H 9.196836 8.887373 7.675361 3.343945 7.714780 38 H 11.146171 10.566520 9.434397 4.079141 5.631119 39 H 13.416756 12.633441 11.584848 5.824415 3.488199 40 H 12.680707 11.251046 10.571926 4.851564 3.494553 41 H 10.218590 8.838955 8.129028 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998210 43 H 3.981588 3.228274 2.077853 4.570559 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465254 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195123 3.786507 2.563318 1.569671 0.000000 16 C 4.349477 3.974872 3.590000 2.570494 1.398616 17 C 4.852369 4.977795 4.738030 3.845556 2.404651 18 C 5.263288 5.746325 5.127820 4.377002 2.807340 19 C 5.082880 5.567539 4.436907 3.847904 2.401389 20 C 4.553316 4.669785 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620850 23 C 8.840188 7.194201 5.649271 4.742800 5.854504 24 C 9.038710 7.618483 5.694213 4.797865 5.767734 25 C 10.400503 9.042901 7.011557 6.164719 7.039641 26 C 11.508791 10.011498 8.130571 7.303069 8.254300 27 C 12.773660 11.333844 9.365190 8.560967 9.447637 28 C 13.039953 11.775558 9.625854 8.842439 9.595826 29 C 12.078744 10.970454 8.706345 7.933860 8.578616 30 C 10.736491 9.600636 7.366321 6.560864 7.248896 31 C 14.412729 13.183196 10.997612 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179274 34 H 4.478513 3.729189 3.815793 2.793322 2.177989 35 H 6.068282 6.714522 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672158 37 H 9.665774 7.911986 6.561903 5.689039 6.816004 38 H 11.480680 9.845228 8.172890 7.352311 8.397541 39 H 13.641139 12.118592 10.245657 9.450735 10.382701 40 H 12.469254 11.511252 9.158710 8.425349 8.946053 41 H 10.031258 9.057147 6.730563 5.944528 6.506393 42 H 3.739452 3.335052 1.088202 2.175130 2.830187 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669100 6.088615 5.470655 4.288918 23 C 6.442497 7.632137 8.228901 7.774987 6.664256 24 C 6.548165 7.632993 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090263 8.413624 7.413069 26 C 8.978862 10.009547 10.345629 9.736242 8.728361 27 C 10.202260 11.169833 11.413859 10.762474 9.809607 28 C 10.435855 11.302314 11.375267 10.634158 9.760378 29 C 9.489365 10.292306 10.251322 9.441760 8.608133 30 C 8.164101 9.024956 9.053551 8.260673 7.359592 31 C 11.794873 12.613097 12.623885 11.864685 11.042348 32 H 5.006686 5.250509 5.514675 5.408577 5.112415 33 H 4.300689 5.445790 6.360831 6.231846 5.252541 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870248 4.860889 3.898346 2.685682 37 H 7.298222 8.491863 9.167374 8.784963 7.691972 38 H 9.027739 10.126647 10.601099 10.077153 9.028340 39 H 11.087261 12.078713 12.382747 11.772471 10.809136 40 H 9.901427 10.606609 10.424721 9.554263 8.809721 41 H 7.492134 8.285492 8.201132 7.337166 6.473082 42 H 4.058117 5.020212 5.112480 4.179395 2.924135 43 H 4.456111 5.696083 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736464 3.022577 2.510103 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798116 29 C 6.472065 5.546778 4.968495 3.758872 2.422725 30 C 5.106520 4.161944 3.791735 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293826 6.643469 7.240344 8.685827 34 H 3.877742 4.602081 6.253337 6.588728 7.958013 35 H 6.017131 7.071350 9.156690 8.892019 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218790 4.854340 2.718670 2.747687 2.166441 39 H 8.166395 6.883478 5.063477 4.656518 3.406753 40 H 6.950461 6.186648 5.913621 4.627111 3.406978 41 H 4.470585 3.766928 4.062402 2.666906 2.147770 42 H 2.704138 3.906508 6.124157 5.929363 7.120866 43 H 2.774188 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514307 13.762598 13.980085 12.975143 11.647379 33 H 9.541220 10.892280 11.450230 10.754912 9.385345 34 H 8.971564 10.251246 10.625564 9.791830 8.445680 35 H 11.171016 12.191455 12.097579 10.956762 9.815660 36 H 6.257592 7.326762 7.313276 6.217126 4.919637 37 H 2.892041 4.225764 5.273536 5.307092 4.315972 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324153 9.472591 9.582960 8.562402 7.277349 43 H 7.728071 8.977319 9.336688 8.525116 7.200915 31 32 33 34 35 31 C 0.000000 32 H 15.338744 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012120 5.209477 3.830229 0.000000 35 H 13.301382 6.175066 7.350075 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832922 37 H 6.606122 10.719553 7.255995 7.000370 10.079063 38 H 4.579980 12.516310 9.271170 8.890902 11.457007 39 H 2.671917 14.649298 11.611416 11.068561 13.161875 40 H 2.675443 13.315224 11.382899 10.304669 11.070483 41 H 4.598915 10.896476 8.953166 7.887396 8.949872 42 H 10.904928 4.580618 3.836627 4.519504 6.150283 43 H 10.710535 5.131028 2.772045 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615572 2.222862 0.000000 39 H 8.329436 4.670697 2.453709 0.000000 40 H 6.537859 6.331846 4.959729 4.303584 0.000000 41 H 4.106017 4.796385 4.300207 4.959094 2.481745 42 H 2.686454 7.100297 8.496064 10.405584 8.899044 43 H 3.321997 6.072243 7.688431 9.799442 9.056351 41 42 43 41 H 0.000000 42 H 6.536840 0.000000 43 H 6.686769 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437269372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000063 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2710 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2934 852. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000000007 0.000000002 2 9 -0.000000796 -0.000000219 0.000000363 3 9 -0.000000587 0.000000082 -0.000000104 4 8 -0.000000129 0.000000050 -0.000000097 5 1 -0.000000013 0.000000001 0.000000036 6 7 -0.000000550 0.000000402 -0.000000479 7 7 -0.000000831 0.000000348 -0.000000468 8 7 -0.000000363 0.000000335 -0.000000375 9 7 0.000000322 -0.000000079 -0.000000023 10 7 0.000001184 -0.000000384 0.000000390 11 6 -0.000000788 0.000000514 -0.000000452 12 6 -0.000000532 0.000000398 -0.000000455 13 6 -0.000000350 0.000000251 -0.000000310 14 6 -0.000000224 0.000000228 -0.000000091 15 6 -0.000000435 -0.000000012 0.000000087 16 6 -0.000000564 -0.000000001 0.000000074 17 6 -0.000000788 -0.000000165 0.000000267 18 6 -0.000000892 -0.000000151 0.000000258 19 6 -0.000000861 -0.000000060 0.000000185 20 6 -0.000000713 0.000000049 0.000000120 21 6 -0.000000088 -0.000000043 -0.000000166 22 6 0.000000117 0.000000067 0.000000012 23 6 0.000000589 -0.000000058 -0.000000015 24 6 0.000000480 -0.000000134 0.000000157 25 6 0.000000670 -0.000000138 0.000000146 26 6 0.000000945 -0.000000214 0.000000108 27 6 0.000001059 -0.000000154 0.000000283 28 6 0.000000943 -0.000000307 0.000000257 29 6 0.000000630 -0.000000263 0.000000314 30 6 0.000000544 -0.000000240 0.000000158 31 6 0.000001080 -0.000000393 0.000000226 32 1 -0.000001006 0.000000467 -0.000000493 33 1 -0.000000231 0.000000371 -0.000000412 34 1 -0.000000433 -0.000000039 0.000000145 35 1 -0.000001110 -0.000000229 0.000000424 36 1 -0.000000197 0.000000071 -0.000000054 37 1 0.000000811 -0.000000128 0.000000048 38 1 0.000001047 -0.000000184 0.000000108 39 1 0.000001279 -0.000000281 0.000000204 40 1 0.000000563 -0.000000291 0.000000268 41 1 0.000000319 -0.000000162 0.000000153 42 1 -0.000000392 0.000000333 -0.000000381 43 1 -0.000000137 0.000000366 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000027 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -4.18D-11 DEPred=-1.06D-11 R= 3.94D+00 Trust test= 3.94D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-9.17620794D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501495D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23251 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23667 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 -0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32820 -0.00000 0.00000 -0.00001 -0.00001 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85435 D25 0.77765 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 -0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06467 0.00000 0.00000 0.00006 0.00006 -3.06462 D80 0.07636 0.00000 0.00000 0.00006 0.00006 0.07641 D81 0.08927 0.00000 0.00000 0.00006 0.00006 0.08933 D82 -3.05288 0.00000 0.00000 0.00006 0.00006 -3.05282 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13118 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00306 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.802212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185016 5.343644 7.723417 2 9 0 -0.334119 7.422716 1.451704 3 9 0 2.955969 10.171520 4.811725 4 8 0 2.720121 5.928159 5.038282 5 1 0 1.770439 5.750529 5.006994 6 7 0 5.167101 6.083874 1.617364 7 7 0 4.921043 8.146130 2.518984 8 7 0 4.750318 7.190791 3.460534 9 7 0 1.882937 7.714797 8.752391 10 7 0 -0.100253 9.168820 15.948853 11 6 0 5.168073 7.431321 1.436417 12 6 0 4.896397 5.971333 2.903400 13 6 0 4.418111 7.541567 4.817748 14 6 0 2.919276 7.320713 5.137349 15 6 0 2.016693 8.106830 4.121854 16 6 0 1.203527 7.406197 3.225193 17 6 0 0.442691 8.112286 2.303934 18 6 0 0.410094 9.510524 2.297124 19 6 0 1.250245 10.170820 3.163119 20 6 0 2.055332 9.499670 4.037476 21 6 0 2.567861 7.838284 6.474456 22 6 0 2.204850 7.114838 7.599079 23 6 0 1.744934 5.491776 9.352805 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085457 6.428454 12.149893 27 6 0 0.734282 6.901978 13.404186 28 6 0 0.556928 8.277911 13.604452 29 6 0 0.736410 9.169572 12.537552 30 6 0 1.087110 8.685720 11.287545 31 6 0 0.194521 8.770005 14.897419 32 1 0 5.362263 7.900683 0.481597 33 1 0 4.796896 5.055712 3.467990 34 1 0 1.194179 6.323789 3.179586 35 1 0 -0.316576 10.017962 1.664585 36 1 0 2.580443 8.915161 6.605642 37 1 0 1.578739 4.609836 9.955988 38 1 0 1.225339 5.360695 12.018141 39 1 0 0.598316 6.214083 14.231570 40 1 0 0.599341 10.233987 12.694950 41 1 0 1.227905 9.367154 10.456073 42 1 0 4.677162 8.589130 4.958064 43 1 0 5.001284 6.923783 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835544 5.664218 5.639318 4.208876 4.810200 7 N 6.513516 5.411021 3.635985 4.013766 4.674976 8 N 5.307062 5.471809 3.732312 2.864477 3.653160 9 N 2.602385 7.635488 4.766102 4.205658 4.230722 10 N 9.354797 14.603798 11.592304 11.725909 11.615012 11 C 7.265218 5.502220 4.877991 4.607102 5.207494 12 C 5.565801 5.618918 5.004852 3.048895 3.774318 13 C 4.273230 5.824781 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542552 3.622711 2.370887 2.466021 2.529085 16 C 5.044944 2.347316 3.638014 2.787821 2.497486 17 C 6.330235 1.343591 4.104391 4.175375 3.827185 18 C 7.068090 2.372241 3.638903 5.067891 4.830269 19 C 6.706097 3.604334 2.372213 4.865896 4.817619 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815688 2.891244 2.394652 2.673584 22 C 1.775664 6.658181 4.204382 2.869040 2.961243 23 C 1.694261 8.395141 6.632346 4.444831 4.353582 24 C 2.561577 8.533296 6.093214 4.903706 4.851042 25 C 3.994580 9.756599 7.090989 6.362630 6.286633 26 C 4.688233 10.837666 8.447370 7.314193 7.207620 27 C 6.066643 12.011431 9.458128 8.653336 8.538869 28 C 6.771053 12.215343 9.308769 9.142210 9.043039 29 C 6.317601 11.273578 8.100540 8.407194 8.334770 30 C 5.007781 10.017926 6.901918 7.023116 6.966176 31 C 8.195628 13.523383 10.550405 10.566803 10.460462 32 H 8.311275 5.798131 5.449491 5.624512 6.164704 33 H 5.001348 5.999620 5.600548 2.745902 3.465652 34 H 4.752773 2.555174 4.535727 2.437165 2.000031 35 H 8.050879 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106156 2.222071 3.376138 3.636851 37 H 2.427019 9.159376 7.700164 5.217716 5.082369 38 H 4.400674 10.878118 8.835811 7.160644 7.043103 39 H 6.755097 12.870711 10.485862 9.439298 9.310293 40 H 7.151640 11.626915 8.228172 9.036726 8.976499 41 H 4.957026 9.343416 5.957506 6.588312 6.562530 42 H 4.938740 6.226397 2.342623 3.304120 4.063138 43 H 3.917389 6.719473 3.900369 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022111 6.947769 6.041540 0.000000 10 N 15.577339 14.374307 13.542480 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536568 12 C 1.319029 2.208648 1.348635 6.806710 14.330885 13 C 3.595596 2.429558 1.440637 4.683859 12.122915 14 C 4.355776 3.397679 2.486223 3.781247 11.376364 15 C 4.504431 3.317527 2.957901 4.649027 12.061807 16 C 4.477005 3.855666 3.561111 5.577342 12.911166 17 C 5.187088 4.483640 4.554396 6.619283 13.696528 18 C 5.901959 4.717993 5.056899 6.860348 13.665538 19 C 5.868070 4.241349 4.606467 6.137777 12.895846 20 C 5.216101 3.514284 3.595377 5.044395 12.109373 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989642 6.829191 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376040 2.437985 5.390760 26 C 11.301005 10.507927 9.461359 3.719364 4.831937 27 C 12.619364 11.728789 10.727916 4.859967 3.508612 28 C 13.029112 11.914296 11.030205 5.061412 2.592648 29 C 12.182080 10.905517 10.120242 4.214064 3.512403 30 C 10.813341 9.585294 8.770177 2.828964 4.834357 31 C 14.432661 13.264798 12.411750 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594451 14.023968 34 H 4.275769 4.200813 3.671069 5.784933 13.146252 35 H 6.749073 5.627291 6.073857 7.770419 14.311119 36 H 6.292051 4.771854 4.192078 2.556544 9.723480 37 H 9.196836 8.887373 7.675361 3.343945 7.714776 38 H 11.146150 10.566498 9.434372 4.079137 5.631119 39 H 13.416741 12.633426 11.584831 5.824414 3.488199 40 H 12.680725 11.251068 10.571948 4.851567 3.494553 41 H 10.218610 8.838980 8.129054 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792606 11.998216 43 H 3.981588 3.228275 2.077853 4.570559 11.837347 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548363 0.000000 15 C 4.195125 3.786512 2.563318 1.569671 0.000000 16 C 4.349479 3.974881 3.590001 2.570495 1.398616 17 C 4.852373 4.977805 4.738032 3.845556 2.404651 18 C 5.263294 5.746335 5.127821 4.377002 2.807340 19 C 5.082885 5.567547 4.436907 3.847903 2.401389 20 C 4.553320 4.669791 3.166342 2.589204 1.395929 21 C 5.684061 4.654034 2.501230 1.476221 2.431180 22 C 6.845381 5.531855 3.580003 2.571556 3.620848 23 C 8.840187 7.194200 5.649271 4.742800 5.854503 24 C 9.038710 7.618482 5.694213 4.797865 5.767732 25 C 10.400503 9.042901 7.011558 6.164720 7.039640 26 C 11.508781 10.011485 8.130557 7.303067 8.254305 27 C 12.773652 11.333834 9.365180 8.560965 9.447641 28 C 13.039955 11.775559 9.625856 8.842440 9.595824 29 C 12.078756 10.970465 8.706360 7.933863 8.578608 30 C 10.736502 9.600648 7.366338 6.560868 7.248887 31 C 14.412732 13.183197 10.997615 10.236391 10.948648 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382669 4.179281 34 H 4.478514 3.729198 3.815795 2.793323 2.177989 35 H 6.068289 6.714533 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908668 2.193845 2.672156 37 H 9.665774 7.911986 6.561905 5.689040 6.816002 38 H 11.480659 9.845205 8.172862 7.352305 8.397550 39 H 13.641124 12.118575 10.245638 9.450732 10.382708 40 H 12.469274 11.511270 9.158736 8.425354 8.946041 41 H 10.031279 9.057169 6.730595 5.944534 6.506376 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104322 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550467 4.688782 4.990236 4.259318 2.993621 22 C 4.496489 5.669097 6.088612 5.470652 4.288916 23 C 6.442496 7.632135 8.228899 7.774984 6.664255 24 C 6.548163 7.632991 7.998585 7.380334 6.304188 25 C 7.851424 8.846636 9.090259 8.413620 7.413067 26 C 8.978874 10.009562 10.345643 9.736250 8.728364 27 C 10.202270 11.169846 11.413870 10.762481 9.809609 28 C 10.435851 11.302309 11.375261 10.634153 9.760376 29 C 9.489348 10.292282 10.251298 9.441744 8.608126 30 C 8.164083 9.024930 9.053526 8.260656 7.359584 31 C 11.794868 12.613090 12.623877 11.864680 11.042346 32 H 5.006687 5.250511 5.514680 5.408583 5.112418 33 H 4.300701 5.445803 6.360842 6.231855 5.252548 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401106 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870245 4.860885 3.898343 2.685679 37 H 7.298220 8.491860 9.167370 8.784960 7.691971 38 H 9.027762 10.126679 10.601127 10.077170 9.028346 39 H 11.087278 12.078737 12.382769 11.772484 10.809141 40 H 9.901400 10.606571 10.424682 9.554238 8.809710 41 H 7.492101 8.285447 8.201087 7.337136 6.473067 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456113 5.696085 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022578 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293826 6.643468 7.240343 8.685826 34 H 3.877740 4.602079 6.253336 6.588727 7.958010 35 H 6.017128 7.071346 9.156686 8.892014 9.919577 36 H 1.084911 2.090251 4.468170 3.875694 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218783 4.854336 2.718673 2.747685 2.166440 39 H 8.166391 6.883477 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062398 2.666906 2.147770 42 H 2.704139 3.906510 6.124158 5.929365 7.120868 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514297 13.762591 13.980087 12.975155 11.647391 33 H 9.541207 10.892268 11.450229 10.754922 9.385356 34 H 8.971576 10.251256 10.625560 9.791811 8.445661 35 H 11.171031 12.191467 12.097570 10.956731 9.815628 36 H 6.257588 7.326760 7.313278 6.217133 4.919644 37 H 2.892043 4.225764 5.273533 5.307087 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324138 9.472579 9.582964 8.562423 7.277371 43 H 7.728049 8.977302 9.336690 8.525137 7.200938 31 32 33 34 35 31 C 0.000000 32 H 15.338748 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012115 5.209477 3.830243 0.000000 35 H 13.301372 6.175073 7.350088 4.269018 0.000000 36 H 8.629441 6.802324 5.445445 4.513845 5.832918 37 H 6.606118 10.719553 7.255995 7.000368 10.079057 38 H 4.579980 12.516291 9.271145 8.890928 11.457040 39 H 2.671917 14.649285 11.611397 11.068579 13.161900 40 H 2.675443 13.315243 11.382916 10.304641 11.070434 41 H 4.598915 10.896496 8.953186 7.887362 8.949817 42 H 10.904933 4.580619 3.836626 4.519505 6.150283 43 H 10.710538 5.131029 2.772042 4.501712 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615564 2.222871 0.000000 39 H 8.329431 4.670700 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303583 0.000000 41 H 4.106029 4.796378 4.300207 4.959094 2.481745 42 H 2.686455 7.100299 8.496033 10.405563 8.899078 43 H 3.321997 6.072245 7.688389 9.799413 9.056386 41 42 43 41 H 0.000000 42 H 6.536881 0.000000 43 H 6.686812 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155469 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436834998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1783 1279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2735 1729. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000353 0.000000002 -0.000000054 2 9 -0.000000822 -0.000000221 0.000000379 3 9 -0.000000665 0.000000145 -0.000000075 4 8 -0.000000055 0.000000121 -0.000000120 5 1 -0.000000115 -0.000000032 0.000000031 6 7 -0.000000689 0.000000449 -0.000000466 7 7 -0.000000649 0.000000431 -0.000000361 8 7 -0.000000568 0.000000363 -0.000000428 9 7 0.000000217 -0.000000047 0.000000107 10 7 0.000001181 -0.000000402 0.000000362 11 6 -0.000000830 0.000000368 -0.000000463 12 6 -0.000000320 0.000000361 -0.000000425 13 6 -0.000000278 0.000000339 -0.000000365 14 6 -0.000000258 0.000000015 -0.000000127 15 6 -0.000000507 0.000000068 -0.000000007 16 6 -0.000000520 -0.000000119 0.000000191 17 6 -0.000000752 -0.000000149 0.000000266 18 6 -0.000000967 -0.000000138 0.000000298 19 6 -0.000000848 -0.000000007 0.000000210 20 6 -0.000000603 0.000000019 -0.000000005 21 6 -0.000000105 0.000000132 0.000000043 22 6 0.000000200 -0.000000073 -0.000000052 23 6 0.000000644 -0.000000094 0.000000063 24 6 0.000000549 -0.000000095 0.000000003 25 6 0.000000660 -0.000000188 0.000000114 26 6 0.000000917 -0.000000201 0.000000196 27 6 0.000001062 -0.000000292 0.000000156 28 6 0.000000917 -0.000000256 0.000000285 29 6 0.000000691 -0.000000274 0.000000224 30 6 0.000000522 -0.000000131 0.000000212 31 6 0.000001094 -0.000000351 0.000000283 32 1 -0.000001016 0.000000474 -0.000000473 33 1 -0.000000216 0.000000360 -0.000000459 34 1 -0.000000404 -0.000000081 0.000000116 35 1 -0.000001074 -0.000000199 0.000000388 36 1 -0.000000207 0.000000036 -0.000000038 37 1 0.000000817 -0.000000090 0.000000039 38 1 0.000001031 -0.000000183 0.000000107 39 1 0.000001271 -0.000000297 0.000000212 40 1 0.000000571 -0.000000263 0.000000270 41 1 0.000000336 -0.000000164 0.000000177 42 1 -0.000000435 0.000000317 -0.000000357 43 1 -0.000000134 0.000000348 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000022 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= -4.64D-11 DEPred=-6.80D-12 R= 6.82D+00 Trust test= 6.82D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.70831178D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501491D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23251 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89544 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 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-0.00000 1.01655 D45 0.10777 -0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13986 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06462 -0.00000 0.00000 -0.00005 -0.00005 -3.06467 D80 0.07641 -0.00000 0.00000 -0.00005 -0.00005 0.07636 D81 0.08933 -0.00000 0.00000 -0.00005 -0.00005 0.08927 D82 -3.05282 -0.00000 0.00000 -0.00005 -0.00005 -3.05288 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.545021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185028 5.343645 7.723420 2 9 0 -0.334117 7.422688 1.451702 3 9 0 2.955947 10.171523 4.811722 4 8 0 2.720130 5.928159 5.038285 5 1 0 1.770449 5.750523 5.006996 6 7 0 5.167105 6.083890 1.617364 7 7 0 4.921042 8.146144 2.518986 8 7 0 4.750319 7.190805 3.460534 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100247 9.168823 15.948854 11 6 0 5.168073 7.431338 1.436418 12 6 0 4.896402 5.971347 2.903400 13 6 0 4.418110 7.541578 4.817748 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016688 8.106824 4.121853 16 6 0 1.203528 7.406183 3.225192 17 6 0 0.442689 8.112265 2.303931 18 6 0 0.410082 9.510503 2.297117 19 6 0 1.250227 10.170806 3.163112 20 6 0 2.055318 9.499664 4.037471 21 6 0 2.567858 7.838286 6.474457 22 6 0 2.204853 7.114838 7.599080 23 6 0 1.744945 5.491775 9.352808 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311062 11.075806 26 6 0 1.085403 6.428449 12.149881 27 6 0 0.734229 6.901974 13.404174 28 6 0 0.556931 8.277912 13.604453 29 6 0 0.736467 9.169577 12.537566 30 6 0 1.087166 8.685725 11.287559 31 6 0 0.194525 8.770007 14.897420 32 1 0 5.362261 7.900701 0.481599 33 1 0 4.796903 5.055725 3.467989 34 1 0 1.194189 6.323775 3.179586 35 1 0 -0.316590 10.017934 1.664575 36 1 0 2.580433 8.915162 6.605642 37 1 0 1.578761 4.609835 9.955993 38 1 0 1.225236 5.360685 12.018119 39 1 0 0.598219 6.214075 14.231548 40 1 0 0.599442 10.233997 12.694974 41 1 0 1.228002 9.367163 10.456097 42 1 0 4.677153 8.589143 4.958064 43 1 0 5.001286 6.923799 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071277 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777838 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664208 5.639316 4.208877 4.810199 7 N 6.513518 5.411023 3.635986 4.013769 4.674980 8 N 5.307062 5.471806 3.732312 2.864479 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354798 14.603805 11.592301 11.725909 11.615014 11 C 7.265219 5.502217 4.877990 4.607105 5.207496 12 C 5.565802 5.618909 5.004851 3.048895 3.774316 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497485 17 C 6.330235 1.343591 4.104391 4.175374 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830268 19 C 6.706098 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961244 23 C 1.694261 8.395141 6.632346 4.444831 4.353582 24 C 2.561577 8.533298 6.093214 4.903706 4.851042 25 C 3.994580 9.756602 7.090988 6.362629 6.286634 26 C 4.688233 10.837647 8.447373 7.314193 7.207612 27 C 6.066644 12.011415 9.458129 8.653335 8.538863 28 C 6.771054 12.215348 9.308767 9.142209 9.043041 29 C 6.317602 11.273605 8.100534 8.407195 8.334779 30 C 5.007782 10.017954 6.901913 7.023116 6.966187 31 C 8.195629 13.523390 10.550403 10.566802 10.460464 32 H 8.311277 5.798131 5.449491 5.624515 6.164706 33 H 5.001348 5.999607 5.600547 2.745899 3.465648 34 H 4.752772 2.555174 4.535727 2.437164 2.000030 35 H 8.050880 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159378 7.700164 5.217715 5.082370 38 H 4.400674 10.878080 8.835818 7.160644 7.043087 39 H 6.755097 12.870682 10.485866 9.439297 9.310282 40 H 7.151641 11.626958 8.228163 9.036727 8.976513 41 H 4.957027 9.343465 5.957496 6.588314 6.562548 42 H 4.938739 6.226397 2.342625 3.304120 4.063138 43 H 3.917390 6.719472 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683859 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376363 15 C 4.504426 3.317529 2.957899 4.649028 12.061808 16 C 4.476997 3.855668 3.561108 5.577344 12.911170 17 C 5.187079 4.483642 4.554393 6.619286 13.696534 18 C 5.901949 4.717993 5.056896 6.860352 13.665545 19 C 5.868062 4.241348 4.606464 6.137781 12.895850 20 C 5.216096 3.514284 3.595375 5.044397 12.109375 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989643 6.829191 2.306809 7.773882 24 C 8.883825 8.036630 7.014011 1.343305 6.862383 25 C 10.305277 9.342758 8.376039 2.437984 5.390761 26 C 11.301015 10.507937 9.461371 3.719366 4.831937 27 C 12.619372 11.728797 10.727924 4.859968 3.508612 28 C 13.029111 11.914294 11.030203 5.061411 2.592648 29 C 12.182070 10.905505 10.120230 4.214062 3.512404 30 C 10.813331 9.585282 8.770164 2.828961 4.834357 31 C 14.432660 13.264795 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452450 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275762 4.200816 3.671066 5.784935 13.146257 35 H 6.749061 5.627290 6.073852 7.770424 14.311129 36 H 6.292050 4.771854 4.192077 2.556544 9.723478 37 H 9.196836 8.887373 7.675361 3.343945 7.714779 38 H 11.146169 10.566518 9.434395 4.079141 5.631119 39 H 13.416755 12.633440 11.584846 5.824415 3.488199 40 H 12.680708 11.251048 10.571928 4.851564 3.494553 41 H 10.218592 8.838957 8.129031 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998210 43 H 3.981588 3.228274 2.077853 4.570559 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786507 2.563318 1.569671 0.000000 16 C 4.349478 3.974873 3.590000 2.570494 1.398616 17 C 4.852370 4.977796 4.738031 3.845556 2.404651 18 C 5.263289 5.746327 5.127820 4.377002 2.807340 19 C 5.082881 5.567540 4.436907 3.847904 2.401389 20 C 4.553317 4.669786 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840188 7.194201 5.649271 4.742800 5.854504 24 C 9.038710 7.618483 5.694213 4.797865 5.767734 25 C 10.400503 9.042901 7.011557 6.164719 7.039641 26 C 11.508790 10.011496 8.130569 7.303069 8.254300 27 C 12.773659 11.333843 9.365190 8.560966 9.447637 28 C 13.039953 11.775558 9.625854 8.842439 9.595825 29 C 12.078745 10.970455 8.706346 7.933861 8.578615 30 C 10.736492 9.600638 7.366323 6.560865 7.248895 31 C 14.412729 13.183196 10.997613 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179275 34 H 4.478513 3.729190 3.815794 2.793323 2.177989 35 H 6.068283 6.714524 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561903 5.689039 6.816003 38 H 11.480678 9.845226 8.172887 7.352311 8.397541 39 H 13.641137 12.118590 10.245655 9.450734 10.382701 40 H 12.469256 11.511253 9.158713 8.425349 8.946052 41 H 10.031260 9.057149 6.730566 5.944529 6.506392 42 H 3.739452 3.335052 1.088202 2.175130 2.830187 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496490 5.669099 6.088614 5.470655 4.288917 23 C 6.442496 7.632136 8.228901 7.774986 6.664256 24 C 6.548164 7.632993 7.998588 7.380337 6.304189 25 C 7.851426 8.846639 9.090263 8.413623 7.413069 26 C 8.978863 10.009548 10.345630 9.736243 8.728361 27 C 10.202261 11.169834 11.413860 10.762475 9.809607 28 C 10.435854 11.302313 11.375267 10.634157 9.760378 29 C 9.489363 10.292303 10.251320 9.441758 8.608132 30 C 8.164100 9.024953 9.053549 8.260671 7.359591 31 C 11.794872 12.613096 12.623884 11.864684 11.042347 32 H 5.006687 5.250509 5.514676 5.408578 5.112415 33 H 4.300691 5.445792 6.360832 6.231847 5.252542 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860889 3.898346 2.685682 37 H 7.298221 8.491863 9.167373 8.784962 7.691972 38 H 9.027740 10.126649 10.601101 10.077155 9.028340 39 H 11.087262 12.078715 12.382749 11.772472 10.809136 40 H 9.901425 10.606606 10.424717 9.554261 8.809720 41 H 7.492131 8.285487 8.201128 7.337164 6.473080 42 H 4.058116 5.020212 5.112479 4.179394 2.924135 43 H 4.456111 5.696084 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510103 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293826 6.643469 7.240344 8.685827 34 H 3.877742 4.602081 6.253337 6.588728 7.958012 35 H 6.017131 7.071349 9.156689 8.892019 9.919583 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218789 4.854339 2.718670 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950462 6.186649 5.913621 4.627111 3.406978 41 H 4.470586 3.766928 4.062401 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929364 7.120866 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514306 13.762597 13.980085 12.975144 11.647381 33 H 9.541219 10.892278 11.450229 10.754913 9.385346 34 H 8.971565 10.251247 10.625563 9.791828 8.445678 35 H 11.171017 12.191456 12.097578 10.956759 9.815657 36 H 6.257591 7.326762 7.313276 6.217127 4.919638 37 H 2.892041 4.225764 5.273536 5.307092 4.315971 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409351 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324152 9.472590 9.582960 8.562404 7.277351 43 H 7.728069 8.977318 9.336688 8.525118 7.200918 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012119 5.209478 3.830231 0.000000 35 H 13.301381 6.175067 7.350076 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832922 37 H 6.606121 10.719553 7.255995 7.000369 10.079062 38 H 4.579979 12.516308 9.271167 8.890904 11.457009 39 H 2.671917 14.649297 11.611414 11.068562 13.161877 40 H 2.675443 13.315226 11.382900 10.304667 11.070478 41 H 4.598915 10.896478 8.953167 7.887393 8.949867 42 H 10.904928 4.580618 3.836627 4.519504 6.150283 43 H 10.710535 5.131028 2.772045 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615571 2.222863 0.000000 39 H 8.329435 4.670697 2.453709 0.000000 40 H 6.537860 6.331846 4.959729 4.303583 0.000000 41 H 4.106018 4.796384 4.300207 4.959094 2.481745 42 H 2.686454 7.100297 8.496061 10.405583 8.899047 43 H 3.321997 6.072243 7.688427 9.799440 9.056354 41 42 43 41 H 0.000000 42 H 6.536844 0.000000 43 H 6.686773 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437351835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000044 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1923 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2852 1376. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000417 -0.000000010 -0.000000010 2 9 -0.000000800 -0.000000212 0.000000370 3 9 -0.000000650 0.000000051 -0.000000144 4 8 -0.000000116 0.000000059 -0.000000100 5 1 -0.000000031 -0.000000004 0.000000035 6 7 -0.000000571 0.000000402 -0.000000461 7 7 -0.000000805 0.000000373 -0.000000464 8 7 -0.000000393 0.000000311 -0.000000372 9 7 0.000000303 -0.000000083 0.000000001 10 7 0.000001183 -0.000000388 0.000000382 11 6 -0.000000794 0.000000503 -0.000000461 12 6 -0.000000502 0.000000397 -0.000000458 13 6 -0.000000336 0.000000261 -0.000000312 14 6 -0.000000223 0.000000193 -0.000000086 15 6 -0.000000455 0.000000038 0.000000073 16 6 -0.000000562 -0.000000023 0.000000093 17 6 -0.000000787 -0.000000189 0.000000250 18 6 -0.000000897 -0.000000136 0.000000278 19 6 -0.000000841 -0.000000070 0.000000207 20 6 -0.000000653 0.000000089 0.000000123 21 6 -0.000000092 -0.000000011 -0.000000137 22 6 0.000000133 0.000000046 0.000000003 23 6 0.000000595 -0.000000061 -0.000000007 24 6 0.000000486 -0.000000109 0.000000145 25 6 0.000000673 -0.000000137 0.000000129 26 6 0.000000950 -0.000000204 0.000000100 27 6 0.000001072 -0.000000217 0.000000262 28 6 0.000000947 -0.000000306 0.000000234 29 6 0.000000639 -0.000000243 0.000000254 30 6 0.000000539 -0.000000247 0.000000156 31 6 0.000001061 -0.000000357 0.000000314 32 1 -0.000001007 0.000000468 -0.000000491 33 1 -0.000000228 0.000000371 -0.000000420 34 1 -0.000000427 -0.000000050 0.000000138 35 1 -0.000001109 -0.000000220 0.000000413 36 1 -0.000000197 0.000000063 -0.000000055 37 1 0.000000811 -0.000000131 0.000000051 38 1 0.000001049 -0.000000187 0.000000114 39 1 0.000001280 -0.000000287 0.000000220 40 1 0.000000557 -0.000000276 0.000000275 41 1 0.000000316 -0.000000163 0.000000160 42 1 -0.000000398 0.000000334 -0.000000377 43 1 -0.000000137 0.000000364 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000025 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= 5.28D-11 DEPred=-5.55D-12 R=-9.51D+00 Trust test=-9.51D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.08244722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501495D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 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2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00001 -0.00001 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00001 -0.00001 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00001 -0.00001 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00001 -0.00001 2.85435 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97465 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D79 -3.06467 0.00000 0.00000 0.00008 0.00008 -3.06459 D80 0.07636 0.00000 0.00000 0.00008 0.00008 0.07644 D81 0.08927 0.00000 0.00000 0.00008 0.00008 0.08936 D82 -3.05288 0.00000 0.00000 0.00008 0.00008 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13118 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00001 -0.00001 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-1.227147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185009 5.343644 7.723416 2 9 0 -0.334119 7.422731 1.451702 3 9 0 2.955978 10.171520 4.811727 4 8 0 2.720115 5.928159 5.038281 5 1 0 1.770432 5.750532 5.006992 6 7 0 5.167099 6.083865 1.617365 7 7 0 4.921045 8.146122 2.518985 8 7 0 4.750317 7.190785 3.460535 9 7 0 1.882937 7.714798 8.752391 10 7 0 -0.100253 9.168818 15.948854 11 6 0 5.168074 7.431313 1.436419 12 6 0 4.896394 5.971325 2.903402 13 6 0 4.418111 7.541561 4.817748 14 6 0 2.919274 7.320712 5.137349 15 6 0 2.016695 8.106834 4.121854 16 6 0 1.203527 7.406204 3.225192 17 6 0 0.442694 8.112297 2.303933 18 6 0 0.410102 9.510535 2.297123 19 6 0 1.250255 10.170827 3.163120 20 6 0 2.055339 9.499674 4.037476 21 6 0 2.567860 7.838284 6.474456 22 6 0 2.204848 7.114838 7.599078 23 6 0 1.744928 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733936 25 6 0 1.264457 7.311063 11.075805 26 6 0 1.085486 6.428456 12.149899 27 6 0 0.734311 6.901979 13.404192 28 6 0 0.556928 8.277910 13.604452 29 6 0 0.736380 9.169568 12.537546 30 6 0 1.087081 8.685717 11.287538 31 6 0 0.194520 8.770003 14.897419 32 1 0 5.362265 7.900674 0.481599 33 1 0 4.796890 5.055705 3.467992 34 1 0 1.194175 6.323796 3.179584 35 1 0 -0.316565 10.017976 1.664585 36 1 0 2.580446 8.915160 6.605643 37 1 0 1.578729 4.609837 9.955986 38 1 0 1.225393 5.360700 12.018153 39 1 0 0.598369 6.214087 14.231582 40 1 0 0.599289 10.233981 12.694938 41 1 0 1.227854 9.367150 10.456062 42 1 0 4.677165 8.589123 4.958065 43 1 0 5.001281 6.923776 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664221 5.639319 4.208876 4.810200 7 N 6.513515 5.411020 3.635985 4.013765 4.674976 8 N 5.307060 5.471809 3.732312 2.864477 3.653160 9 N 2.602385 7.635490 4.766103 4.205658 4.230722 10 N 9.354796 14.603798 11.592306 11.725909 11.615011 11 C 7.265216 5.502220 4.877992 4.607102 5.207493 12 C 5.565799 5.618921 5.004852 3.048895 3.774318 13 C 4.273229 5.824781 3.009078 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638014 2.787821 2.497487 17 C 6.330236 1.343591 4.104391 4.175375 3.827186 18 C 7.068092 2.372241 3.638903 5.067891 4.830270 19 C 6.706098 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815688 2.891244 2.394652 2.673584 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632347 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994579 9.756601 7.090989 6.362630 6.286633 26 C 4.688232 10.837679 8.447369 7.314193 7.207625 27 C 6.066643 12.011443 9.458127 8.653336 8.538873 28 C 6.771052 12.215344 9.308771 9.142209 9.043039 29 C 6.317600 11.273569 8.100543 8.407194 8.334765 30 C 5.007781 10.017915 6.901922 7.023115 6.966171 31 C 8.195627 13.523384 10.550407 10.566802 10.460461 32 H 8.311274 5.798131 5.449492 5.624511 6.164703 33 H 5.001346 5.999624 5.600548 2.745902 3.465654 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050880 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106156 2.222070 3.376138 3.636850 37 H 2.427019 9.159378 7.700165 5.217716 5.082370 38 H 4.400673 10.878141 8.835807 7.160644 7.043111 39 H 6.755096 12.870730 10.485861 9.439298 9.310300 40 H 7.151639 11.626898 8.228178 9.036726 8.976492 41 H 4.957025 9.343395 5.957511 6.588312 6.562521 42 H 4.938739 6.226397 2.342622 3.304120 4.063138 43 H 3.917387 6.719474 3.900368 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577339 14.374308 13.542480 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536569 12 C 1.319029 2.208648 1.348635 6.806709 14.330885 13 C 3.595596 2.429558 1.440637 4.683858 12.122916 14 C 4.355777 3.397678 2.486223 3.781247 11.376365 15 C 4.504432 3.317527 2.957902 4.649027 12.061807 16 C 4.477007 3.855665 3.561112 5.577343 12.911166 17 C 5.187091 4.483639 4.554397 6.619284 13.696529 18 C 5.901962 4.717993 5.056900 6.860349 13.665540 19 C 5.868073 4.241349 4.606468 6.137778 12.895848 20 C 5.216103 3.514284 3.595377 5.044396 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859293 1.339294 8.902307 23 C 8.479318 7.989640 6.829189 2.306809 7.773880 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342758 8.376039 2.437985 5.390760 26 C 11.300999 10.507921 9.461352 3.719363 4.831937 27 C 12.619358 11.728784 10.727910 4.859966 3.508612 28 C 13.029112 11.914297 11.030205 5.061412 2.592648 29 C 12.182084 10.905523 10.120247 4.214065 3.512403 30 C 10.813345 9.585300 8.770183 2.828965 4.834357 31 C 14.432661 13.264799 12.411750 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452455 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275771 4.200812 3.671070 5.784934 13.146252 35 H 6.749076 5.627291 6.073858 7.770420 14.311121 36 H 6.292052 4.771855 4.192078 2.556544 9.723481 37 H 9.196834 8.887372 7.675360 3.343944 7.714774 38 H 11.146138 10.566486 9.434359 4.079135 5.631120 39 H 13.416733 12.633417 11.584821 5.824413 3.488199 40 H 12.680732 11.251078 10.571958 4.851569 3.494553 41 H 10.218619 8.838991 8.129066 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792606 11.998217 43 H 3.981587 3.228275 2.077853 4.570558 11.837347 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548363 0.000000 15 C 4.195126 3.786514 2.563318 1.569671 0.000000 16 C 4.349480 3.974883 3.590001 2.570495 1.398616 17 C 4.852374 4.977807 4.738032 3.845556 2.404651 18 C 5.263295 5.746337 5.127820 4.377002 2.807340 19 C 5.082887 5.567548 4.436907 3.847903 2.401389 20 C 4.553321 4.669792 3.166342 2.589204 1.395929 21 C 5.684061 4.654034 2.501230 1.476221 2.431180 22 C 6.845381 5.531855 3.580003 2.571556 3.620848 23 C 8.840185 7.194198 5.649270 4.742800 5.854504 24 C 9.038709 7.618481 5.694211 4.797865 5.767733 25 C 10.400502 9.042899 7.011557 6.164720 7.039641 26 C 11.508775 10.011478 8.130549 7.303065 8.254308 27 C 12.773647 11.333828 9.365173 8.560964 9.447644 28 C 13.039955 11.775558 9.625856 8.842440 9.595824 29 C 12.078761 10.970470 8.706367 7.933865 8.578606 30 C 10.736508 9.600653 7.366345 6.560869 7.248884 31 C 14.412733 13.183196 10.997616 10.236391 10.948649 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382669 4.179283 34 H 4.478514 3.729201 3.815796 2.793323 2.177989 35 H 6.068291 6.714536 6.204210 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672155 37 H 9.665772 7.911984 6.561904 5.689040 6.816003 38 H 11.480648 9.845192 8.172847 7.352302 8.397556 39 H 13.641116 12.118565 10.245628 9.450730 10.382713 40 H 12.469283 11.511278 9.158747 8.425356 8.946036 41 H 10.031289 9.057179 6.730609 5.944537 6.506370 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104322 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550467 4.688782 4.990236 4.259318 2.993621 22 C 4.496489 5.669098 6.088612 5.470653 4.288916 23 C 6.442497 7.632137 8.228901 7.774986 6.664256 24 C 6.548165 7.632993 7.998587 7.380335 6.304189 25 C 7.851425 8.846638 9.090261 8.413622 7.413068 26 C 8.978882 10.009573 10.345653 9.736257 8.728368 27 C 10.202277 11.169856 11.413880 10.762487 9.809613 28 C 10.435852 11.302310 11.375263 10.634155 9.760377 29 C 9.489342 10.292274 10.251291 9.441740 8.608124 30 C 8.164076 9.024922 9.053518 8.260651 7.359582 31 C 11.794869 12.613091 12.623879 11.864682 11.042347 32 H 5.006687 5.250511 5.514681 5.408584 5.112419 33 H 4.300704 5.445807 6.360845 6.231857 5.252549 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401106 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870244 4.860885 3.898342 2.685679 37 H 7.298221 8.491862 9.167372 8.784961 7.691971 38 H 9.027776 10.126697 10.601144 10.077180 9.028351 39 H 11.087289 12.078752 12.382783 11.772494 10.809146 40 H 9.901390 10.606557 10.424669 9.554230 8.809707 41 H 7.492088 8.285429 8.201070 7.337125 6.473062 42 H 4.058117 5.020212 5.112479 4.179393 2.924133 43 H 4.456113 5.696085 6.169764 5.486510 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472071 5.546781 4.968492 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612634 7.825940 9.878573 10.032361 11.374396 33 H 4.663705 5.293825 6.643466 7.240341 8.685824 34 H 3.877740 4.602080 6.253337 6.588728 7.958011 35 H 6.017128 7.071346 9.156688 8.892016 9.919580 36 H 1.084911 2.090251 4.468170 3.875694 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718674 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704139 3.906510 6.124157 5.929364 7.120868 43 H 2.774187 3.498323 5.239630 5.405988 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514292 13.762586 13.980088 12.975160 11.647396 33 H 9.541199 10.892261 11.450227 10.754926 9.385360 34 H 8.971584 10.251263 10.625560 9.791805 8.445654 35 H 11.171043 12.191479 12.097572 10.956722 9.815618 36 H 6.257586 7.326759 7.313279 6.217136 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324129 9.472572 9.582965 8.562432 7.277381 43 H 7.728037 8.977292 9.336689 8.525146 7.200948 31 32 33 34 35 31 C 0.000000 32 H 15.338749 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012115 5.209477 3.830247 0.000000 35 H 13.301374 6.175074 7.350091 4.269018 0.000000 36 H 8.629442 6.802324 5.445445 4.513845 5.832917 37 H 6.606116 10.719551 7.255993 7.000369 10.079059 38 H 4.579980 12.516280 9.271131 8.890942 11.457060 39 H 2.671917 14.649278 11.611387 11.068590 13.161918 40 H 2.675443 13.315252 11.382923 10.304631 11.070417 41 H 4.598915 10.896505 8.953195 7.887349 8.949797 42 H 10.904934 4.580619 3.836626 4.519505 6.150282 43 H 10.710537 5.131029 2.772042 4.501712 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222875 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537874 6.331837 4.959730 4.303583 0.000000 41 H 4.106036 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100299 8.496016 10.405552 8.899092 43 H 3.321997 6.072243 7.688367 9.799397 9.056401 41 42 43 41 H 0.000000 42 H 6.536899 0.000000 43 H 6.686831 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155469 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436456992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000067 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1979 721. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2519 1730. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000343 -0.000000006 -0.000000061 2 9 -0.000000821 -0.000000219 0.000000388 3 9 -0.000000604 0.000000217 -0.000000008 4 8 -0.000000055 0.000000143 -0.000000116 5 1 -0.000000125 -0.000000042 0.000000029 6 7 -0.000000702 0.000000475 -0.000000494 7 7 -0.000000627 0.000000420 -0.000000340 8 7 -0.000000599 0.000000406 -0.000000419 9 7 0.000000208 -0.000000015 0.000000108 10 7 0.000001184 -0.000000410 0.000000348 11 6 -0.000000836 0.000000329 -0.000000458 12 6 -0.000000293 0.000000362 -0.000000419 13 6 -0.000000272 0.000000346 -0.000000381 14 6 -0.000000255 -0.000000002 -0.000000168 15 6 -0.000000537 0.000000004 -0.000000036 16 6 -0.000000494 -0.000000113 0.000000231 17 6 -0.000000719 -0.000000067 0.000000288 18 6 -0.000000973 -0.000000155 0.000000320 19 6 -0.000000927 -0.000000003 0.000000120 20 6 -0.000000645 -0.000000066 -0.000000054 21 6 -0.000000102 0.000000157 0.000000062 22 6 0.000000206 -0.000000091 -0.000000048 23 6 0.000000653 -0.000000126 0.000000079 24 6 0.000000561 -0.000000098 -0.000000040 25 6 0.000000656 -0.000000206 0.000000132 26 6 0.000000905 -0.000000203 0.000000225 27 6 0.000001059 -0.000000305 0.000000132 28 6 0.000000910 -0.000000249 0.000000304 29 6 0.000000699 -0.000000276 0.000000233 30 6 0.000000523 -0.000000101 0.000000219 31 6 0.000001101 -0.000000349 0.000000274 32 1 -0.000001018 0.000000474 -0.000000465 33 1 -0.000000214 0.000000344 -0.000000459 34 1 -0.000000399 -0.000000075 0.000000113 35 1 -0.000001041 -0.000000212 0.000000409 36 1 -0.000000211 0.000000037 -0.000000029 37 1 0.000000819 -0.000000086 0.000000038 38 1 0.000001025 -0.000000180 0.000000106 39 1 0.000001267 -0.000000295 0.000000208 40 1 0.000000576 -0.000000260 0.000000270 41 1 0.000000343 -0.000000160 0.000000176 42 1 -0.000000436 0.000000312 -0.000000351 43 1 -0.000000131 0.000000344 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000034 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= 3.55D-11 DEPred=-1.23D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.70206580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46081 0.53919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 -0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 -0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 -0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 -0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 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1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 -0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 -0.00000 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0.00000 2.10622 A60 2.07013 0.00000 -0.00000 0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 0.00000 2.10673 A71 2.07597 0.00000 -0.00000 0.00000 -0.00000 2.07597 A72 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 0.00000 -0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 -0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 -0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 -0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 -0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 -0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 -0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 -0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 -0.00000 0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 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0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.202601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185019 5.343645 7.723418 2 9 0 -0.334117 7.422707 1.451701 3 9 0 2.955961 10.171521 4.811724 4 8 0 2.720122 5.928159 5.038283 5 1 0 1.770440 5.750527 5.006994 6 7 0 5.167102 6.083879 1.617365 7 7 0 4.921044 8.146134 2.518986 8 7 0 4.750318 7.190796 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168821 15.948854 11 6 0 5.168073 7.431326 1.436419 12 6 0 4.896398 5.971337 2.903401 13 6 0 4.418110 7.541570 4.817749 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016691 8.106828 4.121853 16 6 0 1.203528 7.406192 3.225192 17 6 0 0.442691 8.112280 2.303931 18 6 0 0.410091 9.510517 2.297119 19 6 0 1.250240 10.170816 3.163115 20 6 0 2.055327 9.499669 4.037473 21 6 0 2.567859 7.838285 6.474456 22 6 0 2.204850 7.114838 7.599079 23 6 0 1.744937 5.491776 9.352806 24 6 0 1.633885 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085442 6.428452 12.149889 27 6 0 0.734267 6.901976 13.404183 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736427 9.169573 12.537557 30 6 0 1.087127 8.685721 11.287550 31 6 0 0.194524 8.770005 14.897420 32 1 0 5.362264 7.900689 0.481599 33 1 0 4.796896 5.055716 3.467990 34 1 0 1.194183 6.323785 3.179585 35 1 0 -0.316578 10.017953 1.664579 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578746 4.609836 9.955990 38 1 0 1.225309 5.360692 12.018135 39 1 0 0.598288 6.214080 14.231564 40 1 0 0.599372 10.233990 12.694957 41 1 0 1.227933 9.367157 10.456081 42 1 0 4.677159 8.589134 4.958065 43 1 0 5.001283 6.923788 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208876 4.810200 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592303 11.725909 11.615013 11 C 7.265218 5.502218 4.877991 4.607103 5.207495 12 C 5.565801 5.618914 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286633 26 C 4.688233 10.837662 8.447371 7.314193 7.207618 27 C 6.066643 12.011429 9.458128 8.653335 8.538868 28 C 6.771053 12.215347 9.308769 9.142209 9.043040 29 C 6.317601 11.273589 8.100538 8.407194 8.334773 30 C 5.007782 10.017937 6.901917 7.023116 6.966180 31 C 8.195628 13.523388 10.550405 10.566802 10.460463 32 H 8.311276 5.798130 5.449491 5.624514 6.164705 33 H 5.001347 5.999614 5.600547 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159379 7.700164 5.217716 5.082370 38 H 4.400674 10.878108 8.835813 7.160644 7.043099 39 H 6.755097 12.870705 10.485863 9.439297 9.310290 40 H 7.151640 11.626931 8.228170 9.036726 8.976504 41 H 4.957026 9.343433 5.957503 6.588313 6.562536 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917389 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187084 4.483641 4.554395 6.619285 13.696532 18 C 5.901954 4.717993 5.056897 6.860351 13.665543 19 C 5.868066 4.241349 4.606466 6.137780 12.895850 20 C 5.216099 3.514284 3.595376 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390760 26 C 11.301007 10.507929 9.461362 3.719365 4.831937 27 C 12.619365 11.728791 10.727917 4.859967 3.508612 28 C 13.029111 11.914295 11.030204 5.061412 2.592648 29 C 12.182077 10.905513 10.120238 4.214064 3.512403 30 C 10.813337 9.585290 8.770173 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275766 4.200814 3.671068 5.784935 13.146255 35 H 6.749067 5.627290 6.073855 7.770423 14.311127 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887372 7.675360 3.343944 7.714777 38 H 11.146154 10.566503 9.434378 4.079138 5.631119 39 H 13.416744 12.633429 11.584834 5.824414 3.488199 40 H 12.680719 11.251062 10.571941 4.851566 3.494553 41 H 10.218604 8.838973 8.129047 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194199 5.649270 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164720 7.039641 26 C 11.508783 10.011488 8.130560 7.303067 8.254304 27 C 12.773653 11.333836 9.365182 8.560965 9.447641 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078752 10.970462 8.706355 7.933862 8.578611 30 C 10.736499 9.600644 7.366333 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815795 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816003 38 H 11.480664 9.845210 8.172868 7.352307 8.397548 39 H 13.641127 12.118578 10.245642 9.450732 10.382707 40 H 12.469268 11.511265 9.158728 8.425352 8.946045 41 H 10.031273 9.057163 6.730586 5.944533 6.506382 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442497 7.632137 8.228901 7.774987 6.664256 24 C 6.548165 7.632993 7.998588 7.380337 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978872 10.009560 10.345642 9.736250 8.728364 27 C 10.202269 11.169845 11.413870 10.762481 9.809610 28 C 10.435853 11.302313 11.375266 10.634157 9.760378 29 C 9.489354 10.292291 10.251307 9.441750 8.608129 30 C 8.164089 9.024939 9.053535 8.260663 7.359588 31 C 11.794871 12.613094 12.623882 11.864684 11.042348 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491863 9.167373 8.784962 7.691972 38 H 9.027757 10.126672 10.601122 10.077167 9.028345 39 H 11.087275 12.078733 12.382765 11.772483 10.809141 40 H 9.901409 10.606584 10.424696 9.554247 8.809714 41 H 7.492111 8.285461 8.201102 7.337146 6.473072 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293825 6.643467 7.240343 8.685825 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017129 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718672 2.747686 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406977 41 H 4.470591 3.766930 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929363 7.120867 43 H 2.774187 3.498324 5.239631 5.405990 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514299 13.762592 13.980086 12.975151 11.647388 33 H 9.541209 10.892270 11.450228 10.754919 9.385352 34 H 8.971574 10.251255 10.625562 9.791818 8.445667 35 H 11.171030 12.191467 12.097576 10.956743 9.815640 36 H 6.257589 7.326760 7.313277 6.217131 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315968 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324141 9.472581 9.582962 8.562417 7.277365 43 H 7.728054 8.977305 9.336688 8.525131 7.200931 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830238 0.000000 35 H 13.301379 6.175070 7.350082 4.269019 0.000000 36 H 8.629440 6.802324 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255994 7.000370 10.079061 38 H 4.579980 12.516295 9.271150 8.890922 11.457034 39 H 2.671917 14.649288 11.611401 11.068575 13.161897 40 H 2.675443 13.315238 11.382911 10.304650 11.070451 41 H 4.598915 10.896490 8.953180 7.887373 8.949836 42 H 10.904931 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615566 2.222868 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537866 6.331842 4.959730 4.303583 0.000000 41 H 4.106026 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496040 10.405568 8.899068 43 H 3.321997 6.072243 7.688399 9.799420 9.056375 41 42 43 41 H 0.000000 42 H 6.536869 0.000000 43 H 6.686800 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436969288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2171 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3206 998. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000391 -0.000000005 -0.000000048 2 9 -0.000000806 -0.000000212 0.000000379 3 9 -0.000000664 0.000000089 -0.000000119 4 8 -0.000000089 0.000000087 -0.000000111 5 1 -0.000000068 -0.000000016 0.000000033 6 7 -0.000000627 0.000000415 -0.000000462 7 7 -0.000000731 0.000000403 -0.000000414 8 7 -0.000000473 0.000000332 -0.000000409 9 7 0.000000266 -0.000000076 0.000000045 10 7 0.000001183 -0.000000398 0.000000366 11 6 -0.000000813 0.000000449 -0.000000456 12 6 -0.000000418 0.000000380 -0.000000434 13 6 -0.000000306 0.000000295 -0.000000340 14 6 -0.000000239 0.000000102 -0.000000096 15 6 -0.000000477 0.000000060 0.000000035 16 6 -0.000000556 -0.000000070 0.000000124 17 6 -0.000000773 -0.000000179 0.000000260 18 6 -0.000000925 -0.000000139 0.000000286 19 6 -0.000000839 -0.000000052 0.000000216 20 6 -0.000000622 0.000000077 0.000000069 21 6 -0.000000101 0.000000059 -0.000000045 22 6 0.000000164 -0.000000003 -0.000000019 23 6 0.000000617 -0.000000078 0.000000030 24 6 0.000000516 -0.000000078 0.000000076 25 6 0.000000667 -0.000000159 0.000000123 26 6 0.000000939 -0.000000197 0.000000142 27 6 0.000001075 -0.000000274 0.000000210 28 6 0.000000939 -0.000000290 0.000000235 29 6 0.000000663 -0.000000246 0.000000218 30 6 0.000000527 -0.000000199 0.000000179 31 6 0.000001064 -0.000000336 0.000000347 32 1 -0.000001011 0.000000472 -0.000000485 33 1 -0.000000222 0.000000367 -0.000000441 34 1 -0.000000416 -0.000000065 0.000000129 35 1 -0.000001096 -0.000000209 0.000000400 36 1 -0.000000202 0.000000047 -0.000000048 37 1 0.000000812 -0.000000123 0.000000052 38 1 0.000001045 -0.000000190 0.000000112 39 1 0.000001278 -0.000000292 0.000000223 40 1 0.000000558 -0.000000268 0.000000276 41 1 0.000000321 -0.000000164 0.000000170 42 1 -0.000000415 0.000000328 -0.000000367 43 1 -0.000000138 0.000000358 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000448 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 0.000000012 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= -5.55D-11 DEPred=-1.20D-11 R= 4.61D+00 Trust test= 4.61D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.80181799D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501493D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 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1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 -0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09504 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 -0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06463 0.00000 0.00000 0.00004 0.00004 -3.06459 D80 0.07640 0.00000 0.00000 0.00004 0.00004 0.07644 D81 0.08931 0.00000 0.00000 0.00004 0.00004 0.08936 D82 -3.05284 0.00000 0.00000 0.00004 0.00004 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.549459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185008 5.343645 7.723416 2 9 0 -0.334116 7.422730 1.451698 3 9 0 2.955976 10.171520 4.811727 4 8 0 2.720112 5.928160 5.038281 5 1 0 1.770430 5.750533 5.006992 6 7 0 5.167098 6.083866 1.617367 7 7 0 4.921047 8.146122 2.518987 8 7 0 4.750317 7.190785 3.460536 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100251 9.168817 15.948855 11 6 0 5.168075 7.431313 1.436420 12 6 0 4.896392 5.971325 2.903403 13 6 0 4.418109 7.541561 4.817749 14 6 0 2.919272 7.320713 5.137349 15 6 0 2.016694 8.106834 4.121853 16 6 0 1.203527 7.406204 3.225190 17 6 0 0.442696 8.112297 2.303930 18 6 0 0.410104 9.510535 2.297120 19 6 0 1.250256 10.170827 3.163117 20 6 0 2.055339 9.499674 4.037475 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204846 7.114839 7.599078 23 6 0 1.744928 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733936 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085488 6.428456 12.149900 27 6 0 0.734313 6.901979 13.404193 28 6 0 0.556929 8.277909 13.604453 29 6 0 0.736381 9.169568 12.537547 30 6 0 1.087081 8.685717 11.287539 31 6 0 0.194523 8.770002 14.897421 32 1 0 5.362268 7.900674 0.481601 33 1 0 4.796886 5.055705 3.467992 34 1 0 1.194176 6.323796 3.179582 35 1 0 -0.316562 10.017975 1.664580 36 1 0 2.580443 8.915161 6.605642 37 1 0 1.578730 4.609837 9.955987 38 1 0 1.225395 5.360700 12.018154 39 1 0 0.598371 6.214086 14.231583 40 1 0 0.599289 10.233981 12.694939 41 1 0 1.227853 9.367150 10.456062 42 1 0 4.677164 8.589123 4.958066 43 1 0 5.001279 6.923776 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071282 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457070 4.581351 0.966658 0.000000 6 N 6.835541 5.664217 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635986 4.013765 4.674977 8 N 5.307059 5.471808 3.732313 2.864477 3.653160 9 N 2.602385 7.635492 4.766103 4.205658 4.230723 10 N 9.354796 14.603804 11.592306 11.725909 11.615011 11 C 7.265216 5.502219 4.877992 4.607102 5.207494 12 C 5.565798 5.618918 5.004853 3.048895 3.774318 13 C 4.273227 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787821 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827186 18 C 7.068093 2.372241 3.638903 5.067891 4.830270 19 C 6.706100 3.604335 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395146 6.632347 4.444831 4.353583 24 C 2.561577 8.533302 6.093214 4.903706 4.851043 25 C 3.994579 9.756605 7.090989 6.362629 6.286633 26 C 4.688232 10.837683 8.447369 7.314193 7.207625 27 C 6.066643 12.011447 9.458127 8.653335 8.538873 28 C 6.771052 12.215349 9.308771 9.142209 9.043039 29 C 6.317600 11.273573 8.100544 8.407194 8.334766 30 C 5.007781 10.017919 6.901922 7.023115 6.966172 31 C 8.195627 13.523389 10.550407 10.566802 10.460462 32 H 8.311273 5.798130 5.449493 5.624512 6.164704 33 H 5.001344 5.999620 5.600548 2.745901 3.465652 34 H 4.752775 2.555174 4.535727 2.437165 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159382 7.700164 5.217716 5.082370 38 H 4.400673 10.878145 8.835807 7.160644 7.043112 39 H 6.755096 12.870735 10.485861 9.439298 9.310300 40 H 7.151639 11.626902 8.228178 9.036726 8.976493 41 H 4.957025 9.343398 5.957512 6.588312 6.562521 42 H 4.938738 6.226396 2.342623 3.304120 4.063138 43 H 3.917386 6.719473 3.900369 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577338 14.374307 13.542479 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536568 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397679 2.486223 3.781247 11.376365 15 C 4.504431 3.317528 2.957901 4.649029 12.061809 16 C 4.477004 3.855665 3.561111 5.577345 12.911169 17 C 5.187088 4.483640 4.554396 6.619286 13.696533 18 C 5.901959 4.717993 5.056899 6.860352 13.665545 19 C 5.868070 4.241349 4.606467 6.137780 12.895852 20 C 5.216102 3.514284 3.595377 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479316 7.989639 6.829188 2.306809 7.773880 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376038 2.437985 5.390760 26 C 11.300997 10.507920 9.461351 3.719363 4.831937 27 C 12.619357 11.728783 10.727908 4.859966 3.508612 28 C 13.029111 11.914296 11.030203 5.061412 2.592648 29 C 12.182083 10.905522 10.120247 4.214065 3.512403 30 C 10.813344 9.585300 8.770182 2.828965 4.834357 31 C 14.432660 13.264799 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452455 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275768 4.200813 3.671069 5.784936 13.146255 35 H 6.749072 5.627290 6.073856 7.770424 14.311128 36 H 6.292052 4.771855 4.192078 2.556544 9.723481 37 H 9.196833 8.887371 7.675359 3.343944 7.714774 38 H 11.146137 10.566484 9.434358 4.079135 5.631120 39 H 13.416731 12.633416 11.584819 5.824413 3.488199 40 H 12.680732 11.251078 10.571957 4.851569 3.494553 41 H 10.218618 8.838991 8.129066 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998216 43 H 3.981588 3.228275 2.077853 4.570556 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548364 0.000000 15 C 4.195125 3.786512 2.563318 1.569671 0.000000 16 C 4.349479 3.974880 3.590001 2.570495 1.398616 17 C 4.852373 4.977804 4.738031 3.845556 2.404651 18 C 5.263293 5.746335 5.127820 4.377002 2.807340 19 C 5.082885 5.567546 4.436907 3.847903 2.401389 20 C 4.553320 4.669791 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431181 22 C 6.845380 5.531854 3.580002 2.571556 3.620849 23 C 8.840185 7.194197 5.649268 4.742800 5.854505 24 C 9.038708 7.618479 5.694210 4.797865 5.767735 25 C 10.400501 9.042898 7.011555 6.164720 7.039642 26 C 11.508774 10.011477 8.130547 7.303065 8.254310 27 C 12.773646 11.333826 9.365171 8.560964 9.447646 28 C 13.039954 11.775557 9.625855 8.842440 9.595826 29 C 12.078760 10.970469 8.706366 7.933865 8.578608 30 C 10.736507 9.600652 7.366344 6.560869 7.248886 31 C 14.412732 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382669 4.179281 34 H 4.478513 3.729198 3.815795 2.793323 2.177989 35 H 6.068288 6.714533 6.204210 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672156 37 H 9.665771 7.911983 6.561902 5.689039 6.816004 38 H 11.480646 9.845190 8.172845 7.352302 8.397557 39 H 13.641115 12.118563 10.245626 9.450730 10.382715 40 H 12.469282 11.511278 9.158746 8.425356 8.946038 41 H 10.031289 9.057178 6.730608 5.944537 6.506372 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993621 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442499 7.632140 8.228904 7.774988 6.664257 24 C 6.548167 7.632995 7.998591 7.380338 6.304190 25 C 7.851428 8.846642 9.090265 8.413625 7.413070 26 C 8.978885 10.009577 10.345658 9.736260 8.728369 27 C 10.202280 11.169859 11.413885 10.762491 9.809615 28 C 10.435854 11.302314 11.375267 10.634159 9.760380 29 C 9.489345 10.292278 10.251296 9.441744 8.608127 30 C 8.164079 9.024926 9.053522 8.260655 7.359584 31 C 11.794872 12.613095 12.623884 11.864686 11.042349 32 H 5.006687 5.250510 5.514679 5.408583 5.112418 33 H 4.300701 5.445803 6.360842 6.231855 5.252548 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870245 4.860886 3.898343 2.685680 37 H 7.298224 8.491865 9.167375 8.784964 7.691973 38 H 9.027778 10.126700 10.601148 10.077183 9.028353 39 H 11.087292 12.078756 12.382788 11.772497 10.809148 40 H 9.901393 10.606562 10.424674 9.554234 8.809709 41 H 7.492090 8.285433 8.201074 7.337128 6.473064 42 H 4.058116 5.020211 5.112478 4.179393 2.924133 43 H 4.456113 5.696085 6.169764 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968492 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612634 7.825940 9.878572 10.032360 11.374395 33 H 4.663705 5.293824 6.643464 7.240340 8.685822 34 H 3.877741 4.602081 6.253339 6.588730 7.958013 35 H 6.017129 7.071349 9.156692 8.892021 9.919585 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704139 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498322 5.239628 5.405986 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514291 13.762585 13.980087 12.975159 11.647396 33 H 9.541197 10.892260 11.450226 10.754924 9.385359 34 H 8.971587 10.251266 10.625562 9.791808 8.445656 35 H 11.171049 12.191485 12.097578 10.956728 9.815624 36 H 6.257586 7.326758 7.313279 6.217136 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324127 9.472570 9.582964 8.562430 7.277380 43 H 7.728034 8.977289 9.336687 8.525144 7.200946 31 32 33 34 35 31 C 0.000000 32 H 15.338748 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012118 5.209476 3.830243 0.000000 35 H 13.301380 6.175072 7.350087 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513845 5.832919 37 H 6.606116 10.719551 7.255991 7.000372 10.079063 38 H 4.579980 12.516279 9.271129 8.890944 11.457065 39 H 2.671917 14.649277 11.611385 11.068593 13.161924 40 H 2.675443 13.315252 11.382922 10.304633 11.070423 41 H 4.598915 10.896505 8.953194 7.887351 8.949802 42 H 10.904933 4.580619 3.836626 4.519504 6.150282 43 H 10.710535 5.131029 2.772043 4.501712 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615559 2.222875 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537874 6.331837 4.959730 4.303583 0.000000 41 H 4.106036 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100297 8.496014 10.405550 8.899091 43 H 3.321997 6.072241 7.688365 9.799395 9.056399 41 42 43 41 H 0.000000 42 H 6.536898 0.000000 43 H 6.686830 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436336882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2913 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2016 724. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000000016 -0.000000066 2 9 -0.000000814 -0.000000214 0.000000387 3 9 -0.000000595 0.000000189 -0.000000029 4 8 -0.000000071 0.000000128 -0.000000109 5 1 -0.000000102 -0.000000035 0.000000032 6 7 -0.000000660 0.000000467 -0.000000499 7 7 -0.000000682 0.000000391 -0.000000375 8 7 -0.000000538 0.000000399 -0.000000396 9 7 0.000000236 -0.000000005 0.000000064 10 7 0.000001184 -0.000000404 0.000000357 11 6 -0.000000823 0.000000373 -0.000000461 12 6 -0.000000358 0.000000374 -0.000000427 13 6 -0.000000295 0.000000318 -0.000000365 14 6 -0.000000234 0.000000061 -0.000000172 15 6 -0.000000536 0.000000007 -0.000000020 16 6 -0.000000502 -0.000000080 0.000000207 17 6 -0.000000721 -0.000000054 0.000000284 18 6 -0.000000931 -0.000000109 0.000000342 19 6 -0.000000935 -0.000000130 0.000000106 20 6 -0.000000690 -0.000000017 -0.000000039 21 6 -0.000000091 0.000000114 -0.000000016 22 6 0.000000182 -0.000000055 -0.000000021 23 6 0.000000633 -0.000000125 0.000000074 24 6 0.000000537 -0.000000112 0.000000018 25 6 0.000000660 -0.000000185 0.000000140 26 6 0.000000914 -0.000000208 0.000000196 27 6 0.000001060 -0.000000284 0.000000169 28 6 0.000000920 -0.000000264 0.000000288 29 6 0.000000683 -0.000000262 0.000000244 30 6 0.000000532 -0.000000138 0.000000197 31 6 0.000001090 -0.000000351 0.000000287 32 1 -0.000001016 0.000000470 -0.000000468 33 1 -0.000000219 0.000000345 -0.000000444 34 1 -0.000000407 -0.000000064 0.000000120 35 1 -0.000001044 -0.000000231 0.000000425 36 1 -0.000000208 0.000000051 -0.000000032 37 1 0.000000815 -0.000000110 0.000000049 38 1 0.000001029 -0.000000186 0.000000106 39 1 0.000001267 -0.000000294 0.000000213 40 1 0.000000573 -0.000000262 0.000000273 41 1 0.000000339 -0.000000158 0.000000167 42 1 -0.000000424 0.000000317 -0.000000357 43 1 -0.000000129 0.000000347 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000023 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= 3.68D-11 DEPred=-3.55D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.72736000D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501490D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 -0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 -0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13986 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06459 -0.00000 0.00000 -0.00006 -0.00006 -3.06466 D80 0.07644 -0.00000 0.00000 -0.00006 -0.00006 0.07638 D81 0.08936 -0.00000 0.00000 -0.00007 -0.00007 0.08929 D82 -3.05280 -0.00000 0.00000 -0.00007 -0.00007 -3.05286 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.337103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185024 5.343645 7.723420 2 9 0 -0.334115 7.422695 1.451699 3 9 0 2.955951 10.171522 4.811723 4 8 0 2.720126 5.928160 5.038285 5 1 0 1.770444 5.750525 5.006995 6 7 0 5.167103 6.083887 1.617364 7 7 0 4.921044 8.146141 2.518987 8 7 0 4.750318 7.190801 3.460535 9 7 0 1.882935 7.714797 8.752392 10 7 0 -0.100247 9.168822 15.948855 11 6 0 5.168073 7.431334 1.436420 12 6 0 4.896399 5.971343 2.903401 13 6 0 4.418109 7.541575 4.817749 14 6 0 2.919274 7.320714 5.137350 15 6 0 2.016689 8.106826 4.121852 16 6 0 1.203529 7.406186 3.225191 17 6 0 0.442691 8.112270 2.303929 18 6 0 0.410087 9.510508 2.297115 19 6 0 1.250233 10.170810 3.163111 20 6 0 2.055321 9.499666 4.037471 21 6 0 2.567857 7.838286 6.474457 22 6 0 2.204851 7.114838 7.599080 23 6 0 1.744943 5.491775 9.352808 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085418 6.428450 12.149885 27 6 0 0.734244 6.901975 13.404178 28 6 0 0.556932 8.277912 13.604453 29 6 0 0.736452 9.169576 12.537563 30 6 0 1.087151 8.685723 11.287556 31 6 0 0.194526 8.770006 14.897421 32 1 0 5.362264 7.900698 0.481601 33 1 0 4.796898 5.055722 3.467989 34 1 0 1.194187 6.323778 3.179585 35 1 0 -0.316583 10.017941 1.664573 36 1 0 2.580433 8.915162 6.605642 37 1 0 1.578756 4.609836 9.955993 38 1 0 1.225265 5.360688 12.018126 39 1 0 0.598247 6.214077 14.231554 40 1 0 0.599415 10.233994 12.694968 41 1 0 1.227975 9.367160 10.456091 42 1 0 4.677155 8.589139 4.958066 43 1 0 5.001284 6.923794 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255946 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664207 5.639316 4.208877 4.810199 7 N 6.513517 5.411023 3.635986 4.013769 4.674980 8 N 5.307061 5.471805 3.732313 2.864479 3.653161 9 N 2.602385 7.635493 4.766102 4.205657 4.230723 10 N 9.354797 14.603807 11.592302 11.725909 11.615013 11 C 7.265218 5.502216 4.877990 4.607105 5.207496 12 C 5.565801 5.618908 5.004851 3.048895 3.774316 13 C 4.273229 5.824779 3.009081 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175374 3.827184 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775664 6.658184 4.204382 2.869039 2.961243 23 C 1.694261 8.395144 6.632347 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994580 9.756605 7.090988 6.362629 6.286634 26 C 4.688233 10.837655 8.447372 7.314193 7.207615 27 C 6.066644 12.011423 9.458129 8.653335 8.538865 28 C 6.771054 12.215351 9.308768 9.142209 9.043041 29 C 6.317601 11.273601 8.100536 8.407194 8.334777 30 C 5.007782 10.017949 6.901914 7.023116 6.966184 31 C 8.195629 13.523392 10.550404 10.566802 10.460464 32 H 8.311276 5.798130 5.449491 5.624515 6.164707 33 H 5.001347 5.999606 5.600547 2.745899 3.465648 34 H 4.752774 2.555174 4.535727 2.437164 2.000030 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159381 7.700165 5.217715 5.082370 38 H 4.400674 10.878093 8.835816 7.160644 7.043092 39 H 6.755097 12.870694 10.485865 9.439297 9.310285 40 H 7.151641 11.626950 8.228166 9.036726 8.976510 41 H 4.957027 9.343455 5.957499 6.588313 6.562543 42 H 4.938738 6.226397 2.342626 3.304120 4.063138 43 H 3.917388 6.719471 3.900372 2.532501 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504425 3.317529 2.957899 4.649029 12.061810 16 C 4.476997 3.855668 3.561108 5.577345 12.911171 17 C 5.187078 4.483641 4.554393 6.619287 13.696536 18 C 5.901948 4.717993 5.056895 6.860354 13.665547 19 C 5.868061 4.241348 4.606464 6.137782 12.895853 20 C 5.216095 3.514283 3.595374 5.044398 12.109377 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989642 6.829190 2.306809 7.773882 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342757 8.376039 2.437984 5.390760 26 C 11.301011 10.507934 9.461367 3.719365 4.831937 27 C 12.619369 11.728794 10.727921 4.859967 3.508612 28 C 13.029111 11.914294 11.030203 5.061411 2.592648 29 C 12.182072 10.905507 10.120232 4.214063 3.512403 30 C 10.813333 9.585284 8.770167 2.828962 4.834357 31 C 14.432659 13.264795 12.411747 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452450 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275761 4.200815 3.671066 5.784936 13.146258 35 H 6.749060 5.627290 6.073852 7.770426 14.311132 36 H 6.292050 4.771855 4.192077 2.556544 9.723478 37 H 9.196835 8.887372 7.675360 3.343945 7.714779 38 H 11.146163 10.566512 9.434388 4.079140 5.631119 39 H 13.416750 12.633435 11.584841 5.824415 3.488199 40 H 12.680712 11.251053 10.571932 4.851565 3.494553 41 H 10.218596 8.838963 8.129037 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998210 43 H 3.981588 3.228274 2.077853 4.570558 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786507 2.563318 1.569671 0.000000 16 C 4.349477 3.974873 3.590000 2.570494 1.398616 17 C 4.852369 4.977795 4.738030 3.845556 2.404651 18 C 5.263288 5.746326 5.127820 4.377002 2.807340 19 C 5.082880 5.567539 4.436907 3.847904 2.401389 20 C 4.553317 4.669785 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580002 2.571556 3.620850 23 C 8.840187 7.194200 5.649270 4.742800 5.854505 24 C 9.038710 7.618482 5.694212 4.797865 5.767735 25 C 10.400502 9.042900 7.011556 6.164719 7.039642 26 C 11.508787 10.011493 8.130565 7.303068 8.254303 27 C 12.773656 11.333840 9.365186 8.560966 9.447640 28 C 13.039953 11.775558 9.625853 8.842439 9.595827 29 C 12.078747 10.970457 8.706349 7.933861 8.578615 30 C 10.736494 9.600640 7.366326 6.560865 7.248894 31 C 14.412729 13.183195 10.997612 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179274 34 H 4.478512 3.729190 3.815793 2.793322 2.177989 35 H 6.068282 6.714523 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908669 2.193845 2.672157 37 H 9.665773 7.911985 6.561902 5.689039 6.816004 38 H 11.480672 9.845219 8.172879 7.352309 8.397545 39 H 13.641133 12.118585 10.245649 9.450734 10.382704 40 H 12.469260 11.511257 9.158718 8.425350 8.946051 41 H 10.031265 9.057154 6.730573 5.944530 6.506389 42 H 3.739452 3.335052 1.088202 2.175130 2.830187 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993623 22 C 4.496491 5.669100 6.088615 5.470656 4.288918 23 C 6.442498 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998591 7.380338 6.304191 25 C 7.851428 8.846641 9.090265 8.413626 7.413070 26 C 8.978868 10.009555 10.345638 9.736248 8.728364 27 C 10.202266 11.169841 11.413867 10.762480 9.809609 28 C 10.435856 11.302316 11.375269 10.634160 9.760379 29 C 9.489361 10.292301 10.251318 9.441758 8.608132 30 C 8.164097 9.024950 9.053546 8.260670 7.359591 31 C 11.794873 12.613098 12.623886 11.864686 11.042349 32 H 5.006686 5.250509 5.514675 5.408577 5.112415 33 H 4.300690 5.445791 6.360832 6.231847 5.252542 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860889 3.898346 2.685682 37 H 7.298223 8.491865 9.167376 8.784964 7.691973 38 H 9.027748 10.126660 10.601112 10.077161 9.028344 39 H 11.087269 12.078724 12.382758 11.772479 10.809139 40 H 9.901420 10.606600 10.424712 9.554258 8.809719 41 H 7.492125 8.285480 8.201121 7.337159 6.473079 42 H 4.058116 5.020212 5.112479 4.179394 2.924135 43 H 4.456111 5.696083 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472066 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663704 5.293825 6.643468 7.240343 8.685826 34 H 3.877742 4.602081 6.253338 6.588729 7.958014 35 H 6.017131 7.071350 9.156692 8.892021 9.919586 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940985 38 H 6.218787 4.854338 2.718671 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950463 6.186649 5.913620 4.627111 3.406978 41 H 4.470588 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906508 6.124156 5.929362 7.120865 43 H 2.774187 3.498323 5.239631 5.405989 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514303 13.762595 13.980085 12.975146 11.647383 33 H 9.541215 10.892275 11.450229 10.754915 9.385348 34 H 8.971570 10.251252 10.625564 9.791825 8.445676 35 H 11.171025 12.191464 12.097581 10.956757 9.815654 36 H 6.257590 7.326761 7.313276 6.217128 4.919640 37 H 2.892041 4.225764 5.273535 5.307091 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324146 9.472585 9.582960 8.562408 7.277355 43 H 7.728062 8.977312 9.336687 8.525122 7.200922 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012120 5.209477 3.830231 0.000000 35 H 13.301384 6.175066 7.350076 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832922 37 H 6.606120 10.719553 7.255994 7.000371 10.079065 38 H 4.579980 12.516303 9.271160 8.890912 11.457022 39 H 2.671917 14.649293 11.611408 11.068569 13.161888 40 H 2.675443 13.315230 11.382904 10.304662 11.070471 41 H 4.598915 10.896482 8.953172 7.887386 8.949858 42 H 10.904928 4.580619 3.836627 4.519504 6.150283 43 H 10.710534 5.131028 2.772045 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615569 2.222865 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537862 6.331844 4.959729 4.303583 0.000000 41 H 4.106021 4.796382 4.300207 4.959094 2.481745 42 H 2.686455 7.100296 8.496052 10.405576 8.899054 43 H 3.321998 6.072242 7.688415 9.799431 9.056362 41 42 43 41 H 0.000000 42 H 6.536853 0.000000 43 H 6.686783 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437157795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000056 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2628 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000420 0.000000001 0.000000005 2 9 -0.000000803 -0.000000223 0.000000357 3 9 -0.000000639 0.000000048 -0.000000141 4 8 -0.000000125 0.000000047 -0.000000102 5 1 -0.000000016 0.000000003 0.000000035 6 7 -0.000000568 0.000000387 -0.000000458 7 7 -0.000000812 0.000000374 -0.000000462 8 7 -0.000000377 0.000000307 -0.000000394 9 7 0.000000312 -0.000000118 0.000000001 10 7 0.000001185 -0.000000387 0.000000384 11 6 -0.000000792 0.000000517 -0.000000454 12 6 -0.000000512 0.000000392 -0.000000451 13 6 -0.000000341 0.000000261 -0.000000306 14 6 -0.000000237 0.000000202 -0.000000061 15 6 -0.000000420 0.000000028 0.000000095 16 6 -0.000000573 -0.000000022 0.000000066 17 6 -0.000000808 -0.000000230 0.000000255 18 6 -0.000000915 -0.000000174 0.000000230 19 6 -0.000000806 0.000000030 0.000000249 20 6 -0.000000649 0.000000070 0.000000153 21 6 -0.000000100 -0.000000030 -0.000000126 22 6 0.000000128 0.000000064 -0.000000004 23 6 0.000000594 -0.000000039 -0.000000020 24 6 0.000000486 -0.000000104 0.000000147 25 6 0.000000672 -0.000000139 0.000000130 26 6 0.000000953 -0.000000203 0.000000089 27 6 0.000001070 -0.000000203 0.000000269 28 6 0.000000950 -0.000000311 0.000000225 29 6 0.000000639 -0.000000245 0.000000263 30 6 0.000000540 -0.000000255 0.000000156 31 6 0.000001061 -0.000000363 0.000000304 32 1 -0.000001007 0.000000470 -0.000000497 33 1 -0.000000229 0.000000381 -0.000000421 34 1 -0.000000432 -0.000000049 0.000000141 35 1 -0.000001131 -0.000000208 0.000000400 36 1 -0.000000196 0.000000057 -0.000000059 37 1 0.000000813 -0.000000120 0.000000043 38 1 0.000001049 -0.000000182 0.000000113 39 1 0.000001281 -0.000000284 0.000000216 40 1 0.000000557 -0.000000284 0.000000274 41 1 0.000000315 -0.000000166 0.000000164 42 1 -0.000000397 0.000000334 -0.000000382 43 1 -0.000000141 0.000000368 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000030 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 5.91D-12 DEPred=-8.34D-12 R=-7.09D-01 Trust test=-7.09D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.23361951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501494D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00001 -0.00001 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00001 -0.00001 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00001 -0.00001 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00001 -0.00001 2.85435 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05544 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D79 -3.06466 0.00000 0.00000 0.00008 0.00008 -3.06458 D80 0.07638 0.00000 0.00000 0.00008 0.00008 0.07645 D81 0.08929 0.00000 0.00000 0.00008 0.00008 0.08937 D82 -3.05286 0.00000 0.00000 0.00008 0.00008 -3.05278 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13116 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00001 -0.00001 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-1.223420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185005 5.343645 7.723415 2 9 0 -0.334117 7.422737 1.451699 3 9 0 2.955982 10.171519 4.811728 4 8 0 2.720110 5.928160 5.038280 5 1 0 1.770427 5.750534 5.006991 6 7 0 5.167097 6.083861 1.617367 7 7 0 4.921047 8.146118 2.518986 8 7 0 4.750317 7.190781 3.460536 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100252 9.168816 15.948855 11 6 0 5.168075 7.431309 1.436420 12 6 0 4.896391 5.971322 2.903403 13 6 0 4.418110 7.541558 4.817749 14 6 0 2.919273 7.320712 5.137349 15 6 0 2.016695 8.106835 4.121853 16 6 0 1.203527 7.406208 3.225190 17 6 0 0.442696 8.112302 2.303931 18 6 0 0.410107 9.510540 2.297121 19 6 0 1.250261 10.170831 3.163119 20 6 0 2.055343 9.499676 4.037476 21 6 0 2.567859 7.838284 6.474456 22 6 0 2.204846 7.114839 7.599078 23 6 0 1.744925 5.491776 9.352803 24 6 0 1.633882 6.832182 9.733936 25 6 0 1.264457 7.311063 11.075805 26 6 0 1.085502 6.428457 12.149903 27 6 0 0.734327 6.901980 13.404196 28 6 0 0.556929 8.277909 13.604453 29 6 0 0.736366 9.169567 12.537543 30 6 0 1.087066 8.685716 11.287535 31 6 0 0.194521 8.770002 14.897420 32 1 0 5.362268 7.900670 0.481600 33 1 0 4.796885 5.055701 3.467993 34 1 0 1.194173 6.323800 3.179582 35 1 0 -0.316559 10.017982 1.664583 36 1 0 2.580446 8.915161 6.605643 37 1 0 1.578725 4.609838 9.955986 38 1 0 1.225422 5.360702 12.018159 39 1 0 0.598396 6.214088 14.231589 40 1 0 0.599263 10.233979 12.694933 41 1 0 1.227828 9.367148 10.456056 42 1 0 4.677166 8.589120 4.958066 43 1 0 5.001278 6.923772 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071282 0.000000 3 F 5.690404 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835541 5.664220 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635986 4.013765 4.674976 8 N 5.307059 5.471809 3.732313 2.864477 3.653160 9 N 2.602385 7.635491 4.766103 4.205658 4.230722 10 N 9.354796 14.603801 11.592307 11.725909 11.615011 11 C 7.265215 5.502220 4.877993 4.607101 5.207494 12 C 5.565798 5.618920 5.004853 3.048895 3.774318 13 C 4.273227 5.824781 3.009078 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638014 2.787821 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827186 18 C 7.068093 2.372241 3.638903 5.067891 4.830270 19 C 6.706100 3.604335 2.372213 4.865896 4.817620 20 C 5.556577 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815688 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395146 6.632346 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994579 9.756604 7.090989 6.362629 6.286633 26 C 4.688232 10.837688 8.447368 7.314193 7.207627 27 C 6.066643 12.011451 9.458127 8.653336 8.538875 28 C 6.771052 12.215347 9.308772 9.142209 9.043039 29 C 6.317600 11.273566 8.100545 8.407194 8.334763 30 C 5.007781 10.017912 6.901923 7.023115 6.966169 31 C 8.195627 13.523387 10.550408 10.566802 10.460461 32 H 8.311273 5.798130 5.449493 5.624511 6.164703 33 H 5.001344 5.999623 5.600548 2.745902 3.465653 34 H 4.752775 2.555174 4.535727 2.437165 2.000032 35 H 8.050882 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106156 2.222070 3.376138 3.636850 37 H 2.427019 9.159381 7.700164 5.217716 5.082370 38 H 4.400673 10.878154 8.835805 7.160644 7.043116 39 H 6.755096 12.870742 10.485860 9.439298 9.310303 40 H 7.151639 11.626891 8.228181 9.036725 8.976489 41 H 4.957025 9.343386 5.957514 6.588311 6.562516 42 H 4.938738 6.226397 2.342622 3.304120 4.063138 43 H 3.917385 6.719474 3.900368 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374308 13.542480 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536569 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122915 14 C 4.355777 3.397679 2.486223 3.781247 11.376365 15 C 4.504432 3.317527 2.957902 4.649028 12.061809 16 C 4.477007 3.855665 3.561112 5.577344 12.911168 17 C 5.187090 4.483639 4.554397 6.619285 13.696531 18 C 5.901962 4.717992 5.056900 6.860351 13.665543 19 C 5.868073 4.241349 4.606468 6.137779 12.895851 20 C 5.216103 3.514284 3.595377 5.044396 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479316 7.989639 6.829188 2.306809 7.773879 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376038 2.437985 5.390760 26 C 11.300995 10.507917 9.461348 3.719363 4.831937 27 C 12.619355 11.728781 10.727906 4.859966 3.508612 28 C 13.029111 11.914297 11.030204 5.061412 2.592648 29 C 12.182086 10.905526 10.120250 4.214066 3.512403 30 C 10.813347 9.585303 8.770186 2.828966 4.834357 31 C 14.432660 13.264800 12.411750 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452456 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275771 4.200812 3.671069 5.784935 13.146254 35 H 6.749076 5.627290 6.073857 7.770422 14.311125 36 H 6.292052 4.771855 4.192078 2.556544 9.723482 37 H 9.196833 8.887371 7.675359 3.343944 7.714773 38 H 11.146132 10.566479 9.434352 4.079134 5.631120 39 H 13.416728 12.633412 11.584815 5.824412 3.488199 40 H 12.680736 11.251083 10.571962 4.851569 3.494553 41 H 10.218623 8.838997 8.129072 2.462093 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998217 43 H 3.981587 3.228275 2.077853 4.570556 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548363 0.000000 15 C 4.195126 3.786514 2.563318 1.569671 0.000000 16 C 4.349480 3.974883 3.590001 2.570495 1.398616 17 C 4.852374 4.977807 4.738032 3.845556 2.404651 18 C 5.263295 5.746337 5.127820 4.377002 2.807340 19 C 5.082887 5.567548 4.436907 3.847903 2.401389 20 C 4.553321 4.669792 3.166342 2.589204 1.395929 21 C 5.684062 4.654034 2.501230 1.476221 2.431181 22 C 6.845380 5.531854 3.580002 2.571556 3.620849 23 C 8.840184 7.194196 5.649268 4.742800 5.854505 24 C 9.038708 7.618479 5.694210 4.797865 5.767734 25 C 10.400501 9.042898 7.011556 6.164720 7.039642 26 C 11.508772 10.011474 8.130544 7.303064 8.254311 27 C 12.773644 11.333824 9.365169 8.560963 9.447647 28 C 13.039955 11.775557 9.625855 8.842440 9.595826 29 C 12.078763 10.970471 8.706369 7.933866 8.578606 30 C 10.736510 9.600655 7.366348 6.560870 7.248884 31 C 14.412732 13.183195 10.997615 10.236391 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948415 33 H 3.147790 1.080289 2.853909 3.382669 4.179283 34 H 4.478514 3.729200 3.815796 2.793323 2.177989 35 H 6.068290 6.714535 6.204210 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672155 37 H 9.665771 7.911983 6.561903 5.689040 6.816004 38 H 11.480642 9.845184 8.172839 7.352301 8.397560 39 H 13.641112 12.118559 10.245621 9.450729 10.382717 40 H 12.469287 11.511282 9.158752 8.425357 8.946035 41 H 10.031294 9.057183 6.730615 5.944538 6.506368 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104322 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550467 4.688783 4.990236 4.259318 2.993621 22 C 4.496490 5.669099 6.088613 5.470654 4.288917 23 C 6.442499 7.632140 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998590 7.380337 6.304190 25 C 7.851427 8.846641 9.090264 8.413624 7.413069 26 C 8.978887 10.009580 10.345661 9.736262 8.728370 27 C 10.202282 11.169862 11.413887 10.762492 9.809615 28 C 10.435853 11.302313 11.375266 10.634158 9.760379 29 C 9.489341 10.292273 10.251290 9.441740 8.608125 30 C 8.164075 9.024919 9.053516 8.260650 7.359582 31 C 11.794871 12.613094 12.623882 11.864684 11.042349 32 H 5.006687 5.250511 5.514681 5.408584 5.112419 33 H 4.300704 5.445806 6.360845 6.231857 5.252549 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401106 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870244 4.860885 3.898342 2.685679 37 H 7.298223 8.491865 9.167374 8.784963 7.691972 38 H 9.027783 10.126707 10.601154 10.077187 9.028354 39 H 11.087296 12.078762 12.382793 11.772500 10.809149 40 H 9.901386 10.606552 10.424664 9.554228 8.809707 41 H 7.492082 8.285422 8.201064 7.337121 6.473061 42 H 4.058116 5.020211 5.112478 4.179393 2.924133 43 H 4.456113 5.696085 6.169764 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551350 1.471874 0.000000 26 C 6.032884 4.736460 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421184 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106528 4.161947 3.791730 2.479570 1.402130 31 C 8.800407 7.748985 6.625201 5.699866 4.228239 32 H 6.612634 7.825940 9.878572 10.032360 11.374395 33 H 4.663705 5.293824 6.643464 7.240339 8.685822 34 H 3.877740 4.602081 6.253339 6.588730 7.958013 35 H 6.017128 7.071348 9.156691 8.892019 9.919583 36 H 1.084911 2.090251 4.468170 3.875694 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940982 38 H 6.218778 4.854333 2.718674 2.747684 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950472 6.186653 5.913616 4.627111 3.406977 41 H 4.470599 3.766933 4.062396 2.666906 2.147770 42 H 2.704139 3.906510 6.124156 5.929363 7.120866 43 H 2.774187 3.498322 5.239628 5.405986 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514289 13.762584 13.980088 12.975162 11.647398 33 H 9.541194 10.892257 11.450226 10.754927 9.385361 34 H 8.971590 10.251268 10.625561 9.791804 8.445652 35 H 11.171052 12.191487 12.097575 10.956721 9.815616 36 H 6.257585 7.326758 7.313279 6.217137 4.919649 37 H 2.892044 4.225764 5.273530 5.307083 4.315963 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324124 9.472568 9.582965 8.562435 7.277385 43 H 7.728029 8.977285 9.336687 8.525149 7.200951 31 32 33 34 35 31 C 0.000000 32 H 15.338749 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012116 5.209476 3.830246 0.000000 35 H 13.301378 6.175074 7.350090 4.269018 0.000000 36 H 8.629443 6.802325 5.445445 4.513845 5.832917 37 H 6.606115 10.719550 7.255991 7.000371 10.079062 38 H 4.579980 12.516275 9.271123 8.890950 11.457073 39 H 2.671917 14.649274 11.611381 11.068597 13.161930 40 H 2.675443 13.315256 11.382926 10.304626 11.070412 41 H 4.598915 10.896510 8.953199 7.887343 8.949789 42 H 10.904934 4.580619 3.836626 4.519504 6.150282 43 H 10.710536 5.131029 2.772042 4.501712 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615557 2.222877 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537876 6.331835 4.959730 4.303583 0.000000 41 H 4.106039 4.796374 4.300207 4.959094 2.481745 42 H 2.686456 7.100298 8.496007 10.405545 8.899099 43 H 3.321997 6.072241 7.688355 9.799388 9.056407 41 42 43 41 H 0.000000 42 H 6.536908 0.000000 43 H 6.686840 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436283365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000067 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1946. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3338 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1946. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2470 1696. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 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 0.000000345 -0.000000010 -0.000000067 2 9 -0.000000823 -0.000000217 0.000000387 3 9 -0.000000660 0.000000173 -0.000000055 4 8 -0.000000049 0.000000137 -0.000000119 5 1 -0.000000128 -0.000000040 0.000000029 6 7 -0.000000701 0.000000462 -0.000000475 7 7 -0.000000629 0.000000432 -0.000000348 8 7 -0.000000595 0.000000378 -0.000000420 9 7 0.000000204 -0.000000051 0.000000115 10 7 0.000001185 -0.000000413 0.000000338 11 6 -0.000000837 0.000000346 -0.000000465 12 6 -0.000000299 0.000000363 -0.000000421 13 6 -0.000000267 0.000000345 -0.000000375 14 6 -0.000000255 -0.000000006 -0.000000139 15 6 -0.000000533 0.000000050 -0.000000027 16 6 -0.000000506 -0.000000123 0.000000220 17 6 -0.000000733 -0.000000115 0.000000270 18 6 -0.000000977 -0.000000152 0.000000319 19 6 -0.000000883 0.000000011 0.000000169 20 6 -0.000000596 -0.000000019 -0.000000033 21 6 -0.000000106 0.000000155 0.000000067 22 6 0.000000209 -0.000000075 -0.000000042 23 6 0.000000651 -0.000000111 0.000000078 24 6 0.000000561 -0.000000063 -0.000000033 25 6 0.000000659 -0.000000198 0.000000119 26 6 0.000000919 -0.000000191 0.000000187 27 6 0.000001074 -0.000000380 0.000000125 28 6 0.000000925 -0.000000265 0.000000249 29 6 0.000000706 -0.000000236 0.000000159 30 6 0.000000525 -0.000000138 0.000000201 31 6 0.000001063 -0.000000298 0.000000414 32 1 -0.000001017 0.000000474 -0.000000468 33 1 -0.000000214 0.000000350 -0.000000462 34 1 -0.000000399 -0.000000084 0.000000112 35 1 -0.000001056 -0.000000201 0.000000394 36 1 -0.000000209 0.000000029 -0.000000035 37 1 0.000000818 -0.000000092 0.000000040 38 1 0.000001028 -0.000000181 0.000000114 39 1 0.000001266 -0.000000300 0.000000231 40 1 0.000000567 -0.000000245 0.000000283 41 1 0.000000337 -0.000000163 0.000000185 42 1 -0.000000438 0.000000315 -0.000000352 43 1 -0.000000133 0.000000346 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000029 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= 5.91D-12 DEPred=-1.22D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.06112683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501490D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10621 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08539 D3 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00001 0.00001 1.78719 D21 -0.32821 0.00000 0.00000 0.00001 0.00001 -0.32821 D22 -2.40492 0.00000 0.00000 0.00001 0.00001 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85435 0.00000 0.00000 0.00001 0.00001 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05544 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 -0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13986 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06458 -0.00000 0.00000 -0.00006 -0.00006 -3.06464 D80 0.07645 -0.00000 0.00000 -0.00006 -0.00006 0.07639 D81 0.08937 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-0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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=-7.792333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185019 5.343645 7.723419 2 9 0 -0.334113 7.422704 1.451696 3 9 0 2.955956 10.171522 4.811724 4 8 0 2.720120 5.928160 5.038284 5 1 0 1.770438 5.750527 5.006994 6 7 0 5.167101 6.083881 1.617366 7 7 0 4.921046 8.146136 2.518989 8 7 0 4.750317 7.190797 3.460537 9 7 0 1.882934 7.714798 8.752392 10 7 0 -0.100246 9.168820 15.948857 11 6 0 5.168075 7.431329 1.436421 12 6 0 4.896395 5.971339 2.903402 13 6 0 4.418107 7.541571 4.817750 14 6 0 2.919272 7.320714 5.137350 15 6 0 2.016690 8.106828 4.121851 16 6 0 1.203529 7.406191 3.225189 17 6 0 0.442694 8.112277 2.303926 18 6 0 0.410093 9.510515 2.297113 19 6 0 1.250239 10.170815 3.163110 20 6 0 2.055325 9.499668 4.037471 21 6 0 2.567855 7.838286 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744939 5.491776 9.352807 24 6 0 1.633885 6.832182 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085438 6.428451 12.149889 27 6 0 0.734264 6.901975 13.404182 28 6 0 0.556932 8.277911 13.604454 29 6 0 0.736434 9.169573 12.537560 30 6 0 1.087132 8.685722 11.287552 31 6 0 0.194527 8.770004 14.897422 32 1 0 5.362267 7.900691 0.481602 33 1 0 4.796892 5.055717 3.467990 34 1 0 1.194185 6.323783 3.179582 35 1 0 -0.316575 10.017949 1.664570 36 1 0 2.580433 8.915162 6.605642 37 1 0 1.578750 4.609837 9.955991 38 1 0 1.225301 5.360691 12.018133 39 1 0 0.598282 6.214079 14.231563 40 1 0 0.599382 10.233990 12.694961 41 1 0 1.227942 9.367158 10.456084 42 1 0 4.677155 8.589135 4.958067 43 1 0 5.001281 6.923790 5.505824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777840 4.457068 4.581351 0.966658 0.000000 6 N 6.835542 5.664207 5.639317 4.208876 4.810199 7 N 6.513516 5.411022 3.635987 4.013769 4.674980 8 N 5.307060 5.471805 3.732313 2.864478 3.653161 9 N 2.602385 7.635495 4.766102 4.205657 4.230723 10 N 9.354797 14.603811 11.592303 11.725909 11.615014 11 C 7.265217 5.502216 4.877992 4.607104 5.207496 12 C 5.565799 5.618908 5.004852 3.048894 3.774316 13 C 4.273227 5.824779 3.009081 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497486 17 C 6.330238 1.343591 4.104391 4.175374 3.827185 18 C 7.068094 2.372241 3.638903 5.067890 4.830269 19 C 6.706101 3.604335 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775664 6.658185 4.204382 2.869039 2.961244 23 C 1.694261 8.395147 6.632346 4.444830 4.353584 24 C 2.561577 8.533304 6.093214 4.903706 4.851043 25 C 3.994580 9.756608 7.090988 6.362629 6.286634 26 C 4.688233 10.837666 8.447371 7.314192 7.207618 27 C 6.066643 12.011433 9.458128 8.653335 8.538868 28 C 6.771053 12.215354 9.308769 9.142209 9.043041 29 C 6.317601 11.273598 8.100538 8.407194 8.334774 30 C 5.007782 10.017945 6.901916 7.023115 6.966181 31 C 8.195628 13.523396 10.550405 10.566802 10.460464 32 H 8.311275 5.798129 5.449492 5.624515 6.164707 33 H 5.001345 5.999607 5.600547 2.745898 3.465648 34 H 4.752775 2.555174 4.535727 2.437164 2.000031 35 H 8.050884 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106159 2.222070 3.376138 3.636851 37 H 2.427018 9.159384 7.700164 5.217715 5.082371 38 H 4.400673 10.878110 8.835813 7.160643 7.043098 39 H 6.755096 12.870709 10.485864 9.439297 9.310290 40 H 7.151640 11.626942 8.228169 9.036726 8.976506 41 H 4.957027 9.343444 5.957502 6.588313 6.562538 42 H 4.938737 6.226396 2.342625 3.304120 4.063138 43 H 3.917386 6.719472 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577336 14.374304 13.542476 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024707 15.536565 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122911 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504426 3.317529 2.957899 4.649030 12.061811 16 C 4.476997 3.855667 3.561108 5.577347 12.911174 17 C 5.187078 4.483641 4.554392 6.619289 13.696539 18 C 5.901949 4.717993 5.056895 6.860356 13.665552 19 C 5.868062 4.241348 4.606464 6.137783 12.895856 20 C 5.216096 3.514284 3.595375 5.044399 12.109379 21 C 5.781465 4.612809 3.777048 2.381881 9.932439 22 C 6.754162 5.852233 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829188 2.306809 7.773881 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376037 2.437984 5.390761 26 C 11.301006 10.507929 9.461361 3.719365 4.831937 27 C 12.619364 11.728790 10.727916 4.859967 3.508612 28 C 13.029110 11.914294 11.030202 5.061411 2.592648 29 C 12.182074 10.905511 10.120235 4.214064 3.512404 30 C 10.813335 9.585288 8.770170 2.828963 4.834357 31 C 14.432658 13.264796 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275761 4.200815 3.671066 5.784937 13.146260 35 H 6.749061 5.627289 6.073852 7.770429 14.311138 36 H 6.292050 4.771855 4.192078 2.556544 9.723479 37 H 9.196833 8.887371 7.675358 3.343944 7.714777 38 H 11.146154 10.566503 9.434378 4.079138 5.631119 39 H 13.416744 12.633429 11.584834 5.824414 3.488199 40 H 12.680717 11.251059 10.571939 4.851566 3.494553 41 H 10.218602 8.838970 8.129044 2.462088 5.654553 42 H 4.204358 2.490950 2.050195 4.792603 11.998211 43 H 3.981588 3.228274 2.077853 4.570556 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786507 2.563318 1.569671 0.000000 16 C 4.349477 3.974873 3.589999 2.570494 1.398616 17 C 4.852369 4.977796 4.738030 3.845556 2.404651 18 C 5.263288 5.746326 5.127819 4.377002 2.807340 19 C 5.082880 5.567540 4.436907 3.847904 2.401389 20 C 4.553317 4.669786 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531854 3.580001 2.571556 3.620851 23 C 8.840186 7.194197 5.649268 4.742800 5.854506 24 C 9.038708 7.618480 5.694210 4.797864 5.767736 25 C 10.400501 9.042898 7.011555 6.164719 7.039643 26 C 11.508783 10.011487 8.130559 7.303067 8.254306 27 C 12.773652 11.333834 9.365180 8.560965 9.447643 28 C 13.039952 11.775556 9.625852 8.842439 9.595828 29 C 12.078750 10.970459 8.706352 7.933862 8.578615 30 C 10.736497 9.600642 7.366330 6.560866 7.248894 31 C 14.412729 13.183194 10.997612 10.236390 10.948653 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179275 34 H 4.478512 3.729190 3.815793 2.793322 2.177989 35 H 6.068282 6.714523 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665772 7.911983 6.561901 5.689039 6.816005 38 H 11.480664 9.845209 8.172868 7.352307 8.397549 39 H 13.641127 12.118577 10.245641 9.450732 10.382709 40 H 12.469266 11.511262 9.158725 8.425352 8.946049 41 H 10.031271 9.057160 6.730582 5.944532 6.506386 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688785 4.990239 4.259321 2.993623 22 C 4.496492 5.669102 6.088617 5.470657 4.288919 23 C 6.442500 7.632141 8.228906 7.774990 6.664258 24 C 6.548168 7.632997 7.998593 7.380341 6.304192 25 C 7.851430 8.846644 9.090268 8.413628 7.413072 26 C 8.978875 10.009564 10.345646 9.736253 8.728367 27 C 10.202272 11.169849 11.413875 10.762486 9.809613 28 C 10.435858 11.302319 11.375273 10.634163 9.760381 29 C 9.489360 10.292298 10.251316 9.441757 8.608133 30 C 8.164095 9.024947 9.053544 8.260669 7.359591 31 C 11.794876 12.613101 12.623890 11.864690 11.042351 32 H 5.006686 5.250509 5.514675 5.408578 5.112416 33 H 4.300690 5.445792 6.360832 6.231847 5.252542 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860889 3.898346 2.685682 37 H 7.298225 8.491867 9.167378 8.784966 7.691974 38 H 9.027758 10.126674 10.601124 10.077170 9.028347 39 H 11.087277 12.078736 12.382770 11.772487 10.809143 40 H 9.901416 10.606593 10.424706 9.554255 8.809719 41 H 7.492118 8.285470 8.201112 7.337154 6.473077 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456111 5.696083 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032360 11.374395 33 H 4.663704 5.293824 6.643465 7.240341 8.685823 34 H 3.877742 4.602082 6.253340 6.588731 7.958015 35 H 6.017132 7.071352 9.156695 8.892025 9.919590 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718671 2.747686 2.166441 39 H 8.166392 6.883477 5.063477 4.656517 3.406753 40 H 6.950465 6.186650 5.913619 4.627111 3.406978 41 H 4.470590 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929361 7.120864 43 H 2.774187 3.498322 5.239628 5.405987 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514299 13.762591 13.980085 12.975150 11.647386 33 H 9.541208 10.892269 11.450226 10.754916 9.385350 34 H 8.971576 10.251257 10.625566 9.791823 8.445673 35 H 11.171036 12.191475 12.097586 10.956755 9.815651 36 H 6.257589 7.326760 7.313277 6.217130 4.919642 37 H 2.892041 4.225764 5.273534 5.307089 4.315968 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324139 9.472580 9.582960 8.562413 7.277361 43 H 7.728052 8.977303 9.336685 8.525126 7.200927 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012122 5.209477 3.830231 0.000000 35 H 13.301389 6.175066 7.350076 4.269019 0.000000 36 H 8.629440 6.802324 5.445444 4.513847 5.832922 37 H 6.606119 10.719551 7.255991 7.000373 10.079068 38 H 4.579980 12.516295 9.271150 8.890922 11.457038 39 H 2.671917 14.649287 11.611400 11.068577 13.161903 40 H 2.675443 13.315236 11.382908 10.304657 11.070464 41 H 4.598915 10.896488 8.953177 7.887379 8.949848 42 H 10.904928 4.580619 3.836627 4.519503 6.150282 43 H 10.710533 5.131028 2.772045 4.501709 7.253181 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615566 2.222867 0.000000 39 H 8.329432 4.670698 2.453710 0.000000 40 H 6.537865 6.331842 4.959730 4.303584 0.000000 41 H 4.106025 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100295 8.496040 10.405567 8.899063 43 H 3.321998 6.072239 7.688399 9.799418 9.056370 41 42 43 41 H 0.000000 42 H 6.536864 0.000000 43 H 6.686794 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155473 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436888353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2915 2728. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000428 -0.000000025 -0.000000025 2 9 -0.000000791 -0.000000208 0.000000376 3 9 -0.000000586 0.000000095 -0.000000101 4 8 -0.000000115 0.000000061 -0.000000097 5 1 -0.000000031 -0.000000006 0.000000037 6 7 -0.000000562 0.000000412 -0.000000490 7 7 -0.000000815 0.000000342 -0.000000464 8 7 -0.000000383 0.000000346 -0.000000367 9 7 0.000000315 -0.000000065 -0.000000025 10 7 0.000001188 -0.000000392 0.000000372 11 6 -0.000000791 0.000000507 -0.000000452 12 6 -0.000000512 0.000000402 -0.000000450 13 6 -0.000000351 0.000000251 -0.000000323 14 6 -0.000000211 0.000000225 -0.000000113 15 6 -0.000000465 -0.000000015 0.000000061 16 6 -0.000000558 0.000000004 0.000000091 17 6 -0.000000767 -0.000000116 0.000000272 18 6 -0.000000870 -0.000000128 0.000000301 19 6 -0.000000905 -0.000000150 0.000000135 20 6 -0.000000728 0.000000059 0.000000097 21 6 -0.000000082 -0.000000028 -0.000000178 22 6 0.000000116 0.000000065 0.000000032 23 6 0.000000590 -0.000000077 0.000000007 24 6 0.000000481 -0.000000118 0.000000152 25 6 0.000000669 -0.000000142 0.000000151 26 6 0.000000947 -0.000000205 0.000000097 27 6 0.000001071 -0.000000230 0.000000262 28 6 0.000000952 -0.000000317 0.000000221 29 6 0.000000641 -0.000000224 0.000000256 30 6 0.000000547 -0.000000251 0.000000145 31 6 0.000001049 -0.000000345 0.000000350 32 1 -0.000001008 0.000000466 -0.000000489 33 1 -0.000000230 0.000000360 -0.000000411 34 1 -0.000000429 -0.000000040 0.000000143 35 1 -0.000001088 -0.000000240 0.000000439 36 1 -0.000000199 0.000000077 -0.000000049 37 1 0.000000809 -0.000000143 0.000000057 38 1 0.000001046 -0.000000189 0.000000113 39 1 0.000001275 -0.000000284 0.000000225 40 1 0.000000558 -0.000000272 0.000000281 41 1 0.000000319 -0.000000157 0.000000155 42 1 -0.000000392 0.000000334 -0.000000377 43 1 -0.000000133 0.000000362 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000025 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= -2.05D-11 DEPred=-7.79D-12 R= 2.63D+00 Trust test= 2.63D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.98234861D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501494D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 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2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00001 -0.00001 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85435 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 -0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06464 0.00000 0.00000 0.00006 0.00006 -3.06458 D80 0.07639 0.00000 0.00000 0.00005 0.00005 0.07645 D81 0.08931 0.00000 0.00000 0.00006 0.00006 0.08936 D82 -3.05285 0.00000 0.00000 0.00006 0.00006 -3.05279 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.408498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185006 5.343645 7.723415 2 9 0 -0.334116 7.422734 1.451698 3 9 0 2.955979 10.171520 4.811727 4 8 0 2.720111 5.928160 5.038280 5 1 0 1.770428 5.750534 5.006991 6 7 0 5.167097 6.083863 1.617366 7 7 0 4.921047 8.146120 2.518987 8 7 0 4.750317 7.190783 3.460536 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100252 9.168817 15.948855 11 6 0 5.168075 7.431311 1.436420 12 6 0 4.896391 5.971323 2.903403 13 6 0 4.418109 7.541559 4.817749 14 6 0 2.919272 7.320712 5.137349 15 6 0 2.016695 8.106835 4.121853 16 6 0 1.203527 7.406206 3.225190 17 6 0 0.442696 8.112300 2.303930 18 6 0 0.410106 9.510538 2.297121 19 6 0 1.250259 10.170829 3.163118 20 6 0 2.055341 9.499675 4.037475 21 6 0 2.567859 7.838284 6.474456 22 6 0 2.204846 7.114839 7.599078 23 6 0 1.744927 5.491776 9.352803 24 6 0 1.633883 6.832182 9.733936 25 6 0 1.264457 7.311063 11.075805 26 6 0 1.085496 6.428457 12.149902 27 6 0 0.734322 6.901980 13.404195 28 6 0 0.556929 8.277909 13.604453 29 6 0 0.736372 9.169567 12.537545 30 6 0 1.087072 8.685717 11.287537 31 6 0 0.194522 8.770002 14.897420 32 1 0 5.362268 7.900672 0.481601 33 1 0 4.796885 5.055703 3.467992 34 1 0 1.194174 6.323798 3.179582 35 1 0 -0.316560 10.017979 1.664581 36 1 0 2.580444 8.915161 6.605643 37 1 0 1.578727 4.609838 9.955986 38 1 0 1.225411 5.360701 12.018157 39 1 0 0.598387 6.214087 14.231587 40 1 0 0.599273 10.233980 12.694936 41 1 0 1.227838 9.367149 10.456059 42 1 0 4.677165 8.589121 4.958066 43 1 0 5.001278 6.923773 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071282 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835541 5.664218 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635986 4.013765 4.674976 8 N 5.307059 5.471809 3.732313 2.864477 3.653160 9 N 2.602385 7.635492 4.766103 4.205658 4.230722 10 N 9.354796 14.603803 11.592307 11.725909 11.615011 11 C 7.265215 5.502219 4.877992 4.607102 5.207494 12 C 5.565798 5.618919 5.004853 3.048895 3.774318 13 C 4.273227 5.824781 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638014 2.787821 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827186 18 C 7.068093 2.372241 3.638903 5.067891 4.830270 19 C 6.706100 3.604334 2.372213 4.865896 4.817620 20 C 5.556577 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395146 6.632347 4.444831 4.353583 24 C 2.561577 8.533302 6.093214 4.903706 4.851043 25 C 3.994579 9.756605 7.090989 6.362629 6.286633 26 C 4.688232 10.837686 8.447368 7.314193 7.207626 27 C 6.066643 12.011450 9.458127 8.653336 8.538874 28 C 6.771052 12.215348 9.308771 9.142209 9.043039 29 C 6.317600 11.273569 8.100544 8.407194 8.334764 30 C 5.007781 10.017915 6.901923 7.023115 6.966170 31 C 8.195627 13.523388 10.550408 10.566802 10.460462 32 H 8.311273 5.798130 5.449493 5.624512 6.164704 33 H 5.001344 5.999621 5.600548 2.745902 3.465653 34 H 4.752775 2.555174 4.535727 2.437165 2.000032 35 H 8.050883 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106156 2.222070 3.376138 3.636850 37 H 2.427019 9.159382 7.700165 5.217716 5.082370 38 H 4.400673 10.878151 8.835806 7.160644 7.043114 39 H 6.755096 12.870740 10.485860 9.439298 9.310302 40 H 7.151639 11.626896 8.228179 9.036725 8.976490 41 H 4.957025 9.343391 5.957513 6.588312 6.562518 42 H 4.938737 6.226397 2.342623 3.304120 4.063138 43 H 3.917385 6.719473 3.900369 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577338 14.374308 13.542479 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536568 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122915 14 C 4.355776 3.397679 2.486223 3.781247 11.376365 15 C 4.504431 3.317527 2.957901 4.649028 12.061809 16 C 4.477005 3.855665 3.561111 5.577345 12.911169 17 C 5.187089 4.483639 4.554396 6.619286 13.696532 18 C 5.901960 4.717992 5.056899 6.860352 13.665544 19 C 5.868071 4.241349 4.606467 6.137780 12.895851 20 C 5.216102 3.514284 3.595377 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902308 23 C 8.479316 7.989639 6.829188 2.306809 7.773880 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376038 2.437985 5.390760 26 C 11.300996 10.507918 9.461349 3.719363 4.831938 27 C 12.619356 11.728782 10.727907 4.859966 3.508612 28 C 13.029111 11.914296 11.030204 5.061412 2.592648 29 C 12.182085 10.905524 10.120248 4.214066 3.512404 30 C 10.813346 9.585302 8.770184 2.828966 4.834357 31 C 14.432660 13.264799 12.411750 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452455 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275769 4.200812 3.671069 5.784935 13.146255 35 H 6.749074 5.627290 6.073857 7.770423 14.311127 36 H 6.292052 4.771855 4.192078 2.556544 9.723482 37 H 9.196833 8.887371 7.675359 3.343944 7.714774 38 H 11.146134 10.566481 9.434354 4.079135 5.631120 39 H 13.416729 12.633414 11.584817 5.824413 3.488199 40 H 12.680734 11.251081 10.571960 4.851569 3.494553 41 H 10.218621 8.838994 8.129069 2.462093 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998217 43 H 3.981587 3.228275 2.077853 4.570556 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548364 0.000000 15 C 4.195126 3.786513 2.563318 1.569671 0.000000 16 C 4.349479 3.974881 3.590001 2.570495 1.398616 17 C 4.852373 4.977805 4.738031 3.845556 2.404651 18 C 5.263294 5.746336 5.127820 4.377002 2.807340 19 C 5.082886 5.567547 4.436907 3.847903 2.401389 20 C 4.553321 4.669791 3.166342 2.589204 1.395929 21 C 5.684062 4.654034 2.501230 1.476221 2.431181 22 C 6.845380 5.531854 3.580002 2.571556 3.620849 23 C 8.840185 7.194197 5.649268 4.742800 5.854505 24 C 9.038708 7.618479 5.694210 4.797865 5.767734 25 C 10.400501 9.042898 7.011555 6.164720 7.039642 26 C 11.508773 10.011475 8.130545 7.303065 8.254311 27 C 12.773645 11.333825 9.365170 8.560964 9.447647 28 C 13.039954 11.775557 9.625855 8.842440 9.595826 29 C 12.078762 10.970470 8.706368 7.933865 8.578607 30 C 10.736509 9.600654 7.366346 6.560869 7.248884 31 C 14.412732 13.183195 10.997615 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382669 4.179282 34 H 4.478513 3.729199 3.815795 2.793323 2.177989 35 H 6.068289 6.714534 6.204210 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672155 37 H 9.665771 7.911983 6.561902 5.689040 6.816004 38 H 11.480644 9.845187 8.172841 7.352301 8.397559 39 H 13.641113 12.118561 10.245623 9.450730 10.382716 40 H 12.469285 11.511280 9.158750 8.425357 8.946037 41 H 10.031292 9.057181 6.730612 5.944538 6.506370 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990236 4.259318 2.993621 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442500 7.632140 8.228904 7.774988 6.664257 24 C 6.548167 7.632995 7.998590 7.380338 6.304190 25 C 7.851428 8.846641 9.090264 8.413625 7.413070 26 C 8.978886 10.009579 10.345660 9.736261 8.728370 27 C 10.202281 11.169862 11.413886 10.762492 9.809615 28 C 10.435854 11.302313 11.375267 10.634159 9.760379 29 C 9.489343 10.292275 10.251292 9.441741 8.608126 30 C 8.164076 9.024922 9.053519 8.260652 7.359583 31 C 11.794871 12.613095 12.623883 11.864685 11.042349 32 H 5.006687 5.250510 5.514680 5.408583 5.112419 33 H 4.300702 5.445804 6.360843 6.231856 5.252548 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401106 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870245 4.860885 3.898342 2.685679 37 H 7.298224 8.491865 9.167375 8.784963 7.691973 38 H 9.027782 10.126705 10.601152 10.077186 9.028354 39 H 11.087295 12.078760 12.382791 11.772499 10.809149 40 H 9.901389 10.606556 10.424668 9.554230 8.809708 41 H 7.492086 8.285426 8.201068 7.337124 6.473062 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456113 5.696085 6.169764 5.486510 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968491 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800407 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878572 10.032360 11.374395 33 H 4.663705 5.293825 6.643464 7.240340 8.685822 34 H 3.877741 4.602081 6.253340 6.588730 7.958013 35 H 6.017129 7.071348 9.156692 8.892020 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854333 2.718674 2.747685 2.166440 39 H 8.166389 6.883475 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470598 3.766933 4.062397 2.666906 2.147770 42 H 2.704139 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498322 5.239628 5.405986 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514290 13.762584 13.980087 12.975161 11.647397 33 H 9.541195 10.892258 11.450226 10.754926 9.385361 34 H 8.971589 10.251267 10.625562 9.791805 8.445654 35 H 11.171051 12.191487 12.097577 10.956724 9.815620 36 H 6.257585 7.326758 7.313279 6.217137 4.919648 37 H 2.892044 4.225764 5.273531 5.307084 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324125 9.472569 9.582964 8.562433 7.277383 43 H 7.728031 8.977287 9.336687 8.525147 7.200949 31 32 33 34 35 31 C 0.000000 32 H 15.338748 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012117 5.209476 3.830244 0.000000 35 H 13.301379 6.175073 7.350088 4.269018 0.000000 36 H 8.629442 6.802325 5.445445 4.513845 5.832918 37 H 6.606116 10.719550 7.255991 7.000372 10.079063 38 H 4.579980 12.516277 9.271126 8.890948 11.457070 39 H 2.671917 14.649275 11.611383 11.068596 13.161928 40 H 2.675443 13.315254 11.382925 10.304629 11.070417 41 H 4.598915 10.896508 8.953197 7.887346 8.949794 42 H 10.904933 4.580619 3.836626 4.519504 6.150282 43 H 10.710536 5.131029 2.772042 4.501712 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615558 2.222876 0.000000 39 H 8.329428 4.670700 2.453711 0.000000 40 H 6.537875 6.331836 4.959730 4.303584 0.000000 41 H 4.106037 4.796374 4.300207 4.959094 2.481745 42 H 2.686456 7.100297 8.496010 10.405547 8.899096 43 H 3.321997 6.072241 7.688359 9.799391 9.056404 41 42 43 41 H 0.000000 42 H 6.536904 0.000000 43 H 6.686836 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436176034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000047 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3314 2528. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3206 998. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000360 -0.000000010 -0.000000066 2 9 -0.000000816 -0.000000219 0.000000385 3 9 -0.000000592 0.000000204 -0.000000013 4 8 -0.000000061 0.000000130 -0.000000117 5 1 -0.000000111 -0.000000035 0.000000031 6 7 -0.000000677 0.000000463 -0.000000494 7 7 -0.000000659 0.000000408 -0.000000353 8 7 -0.000000560 0.000000405 -0.000000425 9 7 0.000000223 -0.000000029 0.000000093 10 7 0.000001186 -0.000000407 0.000000351 11 6 -0.000000830 0.000000357 -0.000000454 12 6 -0.000000334 0.000000362 -0.000000418 13 6 -0.000000283 0.000000333 -0.000000374 14 6 -0.000000251 0.000000026 -0.000000158 15 6 -0.000000518 0.000000007 -0.000000018 16 6 -0.000000510 -0.000000101 0.000000197 17 6 -0.000000731 -0.000000083 0.000000287 18 6 -0.000000960 -0.000000140 0.000000312 19 6 -0.000000907 -0.000000050 0.000000142 20 6 -0.000000671 -0.000000033 -0.000000047 21 6 -0.000000099 0.000000125 0.000000029 22 6 0.000000190 -0.000000062 -0.000000031 23 6 0.000000641 -0.000000111 0.000000079 24 6 0.000000552 -0.000000098 -0.000000014 25 6 0.000000656 -0.000000197 0.000000136 26 6 0.000000912 -0.000000202 0.000000196 27 6 0.000001059 -0.000000312 0.000000148 28 6 0.000000920 -0.000000265 0.000000275 29 6 0.000000697 -0.000000255 0.000000223 30 6 0.000000530 -0.000000129 0.000000203 31 6 0.000001084 -0.000000337 0.000000317 32 1 -0.000001017 0.000000473 -0.000000469 33 1 -0.000000217 0.000000349 -0.000000454 34 1 -0.000000404 -0.000000071 0.000000119 35 1 -0.000001053 -0.000000216 0.000000410 36 1 -0.000000209 0.000000046 -0.000000032 37 1 0.000000818 -0.000000094 0.000000040 38 1 0.000001026 -0.000000182 0.000000106 39 1 0.000001265 -0.000000294 0.000000215 40 1 0.000000574 -0.000000259 0.000000276 41 1 0.000000341 -0.000000160 0.000000175 42 1 -0.000000432 0.000000315 -0.000000355 43 1 -0.000000131 0.000000347 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000449 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 0.000000027 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= -1.82D-11 DEPred=-6.41D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.24102594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501490D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10621 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 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0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07613 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18650 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13986 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D79 -3.06458 -0.00000 0.00000 -0.00008 -0.00008 -3.06467 D80 0.07645 -0.00000 0.00000 -0.00008 -0.00008 0.07637 D81 0.08936 -0.00000 0.00000 -0.00009 -0.00009 0.08928 D82 -3.05279 -0.00000 0.00000 -0.00009 -0.00009 -3.05288 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D94 -0.00570 0.00000 0.00000 0.00001 0.00001 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.411502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185027 5.343645 7.723420 2 9 0 -0.334114 7.422688 1.451698 3 9 0 2.955946 10.171523 4.811722 4 8 0 2.720127 5.928160 5.038285 5 1 0 1.770446 5.750523 5.006996 6 7 0 5.167103 6.083890 1.617364 7 7 0 4.921043 8.146144 2.518988 8 7 0 4.750318 7.190804 3.460536 9 7 0 1.882934 7.714797 8.752392 10 7 0 -0.100245 9.168822 15.948856 11 6 0 5.168074 7.431338 1.436420 12 6 0 4.896399 5.971347 2.903401 13 6 0 4.418108 7.541577 4.817749 14 6 0 2.919274 7.320715 5.137350 15 6 0 2.016688 8.106824 4.121852 16 6 0 1.203529 7.406183 3.225190 17 6 0 0.442691 8.112265 2.303928 18 6 0 0.410084 9.510503 2.297114 19 6 0 1.250229 10.170807 3.163110 20 6 0 2.055318 9.499665 4.037470 21 6 0 2.567856 7.838286 6.474457 22 6 0 2.204851 7.114839 7.599080 23 6 0 1.744945 5.491775 9.352808 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311062 11.075806 26 6 0 1.085406 6.428449 12.149882 27 6 0 0.734233 6.901974 13.404175 28 6 0 0.556933 8.277912 13.604454 29 6 0 0.736465 9.169577 12.537566 30 6 0 1.087163 8.685725 11.287559 31 6 0 0.194527 8.770007 14.897421 32 1 0 5.362264 7.900702 0.481601 33 1 0 4.796899 5.055724 3.467989 34 1 0 1.194190 6.323775 3.179585 35 1 0 -0.316586 10.017934 1.664571 36 1 0 2.580430 8.915163 6.605641 37 1 0 1.578761 4.609836 9.955994 38 1 0 1.225242 5.360685 12.018121 39 1 0 0.598226 6.214075 14.231550 40 1 0 0.599438 10.233996 12.694973 41 1 0 1.227997 9.367162 10.456097 42 1 0 4.677152 8.589142 4.958066 43 1 0 5.001284 6.923798 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255946 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664205 5.639316 4.208877 4.810199 7 N 6.513517 5.411023 3.635987 4.013770 4.674981 8 N 5.307062 5.471804 3.732313 2.864479 3.653161 9 N 2.602385 7.635493 4.766102 4.205657 4.230723 10 N 9.354798 14.603810 11.592301 11.725909 11.615014 11 C 7.265219 5.502216 4.877990 4.607105 5.207497 12 C 5.565801 5.618906 5.004851 3.048895 3.774316 13 C 4.273229 5.824779 3.009081 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622710 2.370888 2.466020 2.529085 16 C 5.044945 2.347316 3.638015 2.787819 2.497486 17 C 6.330236 1.343591 4.104391 4.175374 3.827184 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775664 6.658184 4.204382 2.869039 2.961244 23 C 1.694261 8.395144 6.632346 4.444831 4.353583 24 C 2.561577 8.533301 6.093213 4.903706 4.851043 25 C 3.994580 9.756606 7.090988 6.362629 6.286634 26 C 4.688233 10.837651 8.447373 7.314192 7.207613 27 C 6.066644 12.011420 9.458129 8.653335 8.538864 28 C 6.771054 12.215353 9.308767 9.142209 9.043041 29 C 6.317602 11.273608 8.100534 8.407194 8.334779 30 C 5.007782 10.017956 6.901913 7.023116 6.966186 31 C 8.195629 13.523395 10.550403 10.566802 10.460464 32 H 8.311277 5.798130 5.449491 5.624516 6.164708 33 H 5.001347 5.999603 5.600547 2.745898 3.465646 34 H 4.752774 2.555174 4.535727 2.437163 2.000030 35 H 8.050882 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159382 7.700164 5.217715 5.082371 38 H 4.400674 10.878085 8.835817 7.160643 7.043089 39 H 6.755097 12.870688 10.485866 9.439297 9.310283 40 H 7.151641 11.626960 8.228164 9.036726 8.976513 41 H 4.957027 9.343466 5.957496 6.588313 6.562547 42 H 4.938738 6.226397 2.342626 3.304120 4.063138 43 H 3.917388 6.719471 3.900372 2.532501 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577337 14.374302 13.542476 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536564 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122911 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504424 3.317529 2.957899 4.649030 12.061810 16 C 4.476995 3.855668 3.561107 5.577346 12.911173 17 C 5.187076 4.483642 4.554392 6.619288 13.696538 18 C 5.901946 4.717993 5.056894 6.860355 13.665550 19 C 5.868060 4.241348 4.606463 6.137783 12.895854 20 C 5.216094 3.514284 3.595374 5.044398 12.109377 21 C 5.781465 4.612809 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479319 7.989642 6.829190 2.306809 7.773882 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342757 8.376038 2.437984 5.390761 26 C 11.301013 10.507936 9.461369 3.719366 4.831937 27 C 12.619370 11.728796 10.727923 4.859968 3.508612 28 C 13.029110 11.914293 11.030202 5.061411 2.592648 29 C 12.182070 10.905504 10.120229 4.214062 3.512404 30 C 10.813330 9.585282 8.770164 2.828962 4.834357 31 C 14.432659 13.264795 12.411747 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452450 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275760 4.200816 3.671065 5.784937 13.146260 35 H 6.749058 5.627289 6.073851 7.770427 14.311136 36 H 6.292050 4.771855 4.192077 2.556544 9.723478 37 H 9.196835 8.887372 7.675360 3.343945 7.714779 38 H 11.146167 10.566516 9.434392 4.079141 5.631119 39 H 13.416753 12.633438 11.584844 5.824415 3.488199 40 H 12.680709 11.251048 10.571928 4.851564 3.494553 41 H 10.218592 8.838958 8.129031 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792603 11.998209 43 H 3.981588 3.228274 2.077853 4.570558 11.837343 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465254 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195123 3.786506 2.563318 1.569671 0.000000 16 C 4.349477 3.974871 3.589999 2.570494 1.398616 17 C 4.852368 4.977793 4.738030 3.845556 2.404651 18 C 5.263287 5.746324 5.127819 4.377002 2.807340 19 C 5.082879 5.567538 4.436907 3.847904 2.401389 20 C 4.553316 4.669784 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840187 7.194200 5.649270 4.742800 5.854505 24 C 9.038710 7.618482 5.694211 4.797865 5.767735 25 C 10.400502 9.042900 7.011556 6.164719 7.039643 26 C 11.508789 10.011495 8.130567 7.303068 8.254302 27 C 12.773658 11.333841 9.365188 8.560966 9.447639 28 C 13.039952 11.775557 9.625853 8.842439 9.595827 29 C 12.078745 10.970455 8.706346 7.933861 8.578617 30 C 10.736492 9.600637 7.366322 6.560865 7.248896 31 C 14.412729 13.183195 10.997612 10.236390 10.948652 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382665 4.179273 34 H 4.478512 3.729188 3.815793 2.793322 2.177989 35 H 6.068280 6.714521 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908669 2.193846 2.672158 37 H 9.665773 7.911985 6.561902 5.689039 6.816005 38 H 11.480676 9.845224 8.172884 7.352310 8.397543 39 H 13.641135 12.118588 10.245653 9.450734 10.382703 40 H 12.469256 11.511253 9.158713 8.425350 8.946053 41 H 10.031261 9.057150 6.730567 5.944529 6.506393 42 H 3.739452 3.335052 1.088202 2.175130 2.830187 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688785 4.990239 4.259321 2.993623 22 C 4.496492 5.669101 6.088616 5.470656 4.288918 23 C 6.442498 7.632139 8.228903 7.774989 6.664257 24 C 6.548166 7.632995 7.998591 7.380339 6.304191 25 C 7.851428 8.846642 9.090266 8.413626 7.413070 26 C 8.978866 10.009552 10.345635 9.736246 8.728363 27 C 10.202264 11.169838 11.413865 10.762479 9.809609 28 C 10.435857 11.302317 11.375271 10.634161 9.760380 29 C 9.489365 10.292306 10.251323 9.441761 8.608134 30 C 8.164101 9.024956 9.053552 8.260674 7.359593 31 C 11.794875 12.613100 12.623888 11.864688 11.042350 32 H 5.006686 5.250508 5.514674 5.408577 5.112414 33 H 4.300688 5.445788 6.360829 6.231845 5.252540 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949725 4.870248 4.860889 3.898346 2.685682 37 H 7.298224 8.491866 9.167376 8.784965 7.691973 38 H 9.027744 10.126654 10.601106 10.077158 9.028342 39 H 11.087265 12.078720 12.382754 11.772476 10.809138 40 H 9.901426 10.606608 10.424720 9.554263 8.809722 41 H 7.492132 8.285489 8.201130 7.337166 6.473082 42 H 4.058116 5.020212 5.112479 4.179394 2.924135 43 H 4.456111 5.696083 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510103 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032361 11.374395 33 H 4.663704 5.293825 6.643468 7.240343 8.685826 34 H 3.877742 4.602082 6.253339 6.588730 7.958014 35 H 6.017132 7.071351 9.156693 8.892022 9.919587 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218788 4.854339 2.718670 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950462 6.186649 5.913621 4.627111 3.406978 41 H 4.470586 3.766928 4.062401 2.666906 2.147770 42 H 2.704137 3.906508 6.124156 5.929362 7.120865 43 H 2.774187 3.498323 5.239631 5.405989 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514304 13.762596 13.980084 12.975144 11.647380 33 H 9.541217 10.892277 11.450229 10.754913 9.385346 34 H 8.971568 10.251250 10.625566 9.791829 8.445680 35 H 11.171023 12.191462 12.097583 10.956764 9.815661 36 H 6.257591 7.326762 7.313276 6.217127 4.919638 37 H 2.892041 4.225764 5.273536 5.307092 4.315971 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324149 9.472588 9.582959 8.562403 7.277351 43 H 7.728065 8.977315 9.336687 8.525118 7.200917 31 32 33 34 35 31 C 0.000000 32 H 15.338744 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012122 5.209477 3.830227 0.000000 35 H 13.301387 6.175065 7.350073 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832923 37 H 6.606121 10.719553 7.255993 7.000372 10.079066 38 H 4.579980 12.516306 9.271165 8.890907 11.457016 39 H 2.671917 14.649295 11.611412 11.068565 13.161884 40 H 2.675443 13.315226 11.382901 10.304668 11.070482 41 H 4.598915 10.896478 8.953168 7.887394 8.949870 42 H 10.904927 4.580618 3.836627 4.519504 6.150283 43 H 10.710534 5.131028 2.772046 4.501708 7.253181 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615571 2.222863 0.000000 39 H 8.329435 4.670697 2.453709 0.000000 40 H 6.537860 6.331845 4.959730 4.303584 0.000000 41 H 4.106018 4.796384 4.300207 4.959094 2.481745 42 H 2.686454 7.100295 8.496058 10.405580 8.899047 43 H 3.321998 6.072241 7.688423 9.799436 9.056355 41 42 43 41 H 0.000000 42 H 6.536844 0.000000 43 H 6.686774 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155473 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437235406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000072 -0.000042 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2628 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2266 168. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000431 -0.000000014 0.000000016 2 9 -0.000000792 -0.000000215 0.000000366 3 9 -0.000000574 0.000000082 -0.000000106 4 8 -0.000000119 0.000000047 -0.000000096 5 1 -0.000000019 0.000000002 0.000000038 6 7 -0.000000545 0.000000407 -0.000000485 7 7 -0.000000839 0.000000335 -0.000000480 8 7 -0.000000355 0.000000335 -0.000000362 9 7 0.000000325 -0.000000075 -0.000000025 10 7 0.000001184 -0.000000382 0.000000393 11 6 -0.000000783 0.000000526 -0.000000457 12 6 -0.000000537 0.000000401 -0.000000459 13 6 -0.000000364 0.000000243 -0.000000309 14 6 -0.000000214 0.000000253 -0.000000104 15 6 -0.000000434 -0.000000030 0.000000098 16 6 -0.000000567 0.000000013 0.000000063 17 6 -0.000000785 -0.000000148 0.000000264 18 6 -0.000000877 -0.000000143 0.000000273 19 6 -0.000000878 -0.000000095 0.000000163 20 6 -0.000000739 0.000000059 0.000000120 21 6 -0.000000080 -0.000000059 -0.000000203 22 6 0.000000107 0.000000072 0.000000032 23 6 0.000000585 -0.000000050 -0.000000018 24 6 0.000000474 -0.000000158 0.000000177 25 6 0.000000671 -0.000000136 0.000000146 26 6 0.000000946 -0.000000216 0.000000094 27 6 0.000001057 -0.000000150 0.000000291 28 6 0.000000945 -0.000000313 0.000000257 29 6 0.000000629 -0.000000256 0.000000317 30 6 0.000000550 -0.000000254 0.000000149 31 6 0.000001076 -0.000000393 0.000000231 32 1 -0.000001006 0.000000465 -0.000000493 33 1 -0.000000233 0.000000368 -0.000000404 34 1 -0.000000435 -0.000000037 0.000000147 35 1 -0.000001106 -0.000000235 0.000000434 36 1 -0.000000196 0.000000085 -0.000000054 37 1 0.000000811 -0.000000126 0.000000044 38 1 0.000001046 -0.000000182 0.000000109 39 1 0.000001277 -0.000000281 0.000000207 40 1 0.000000563 -0.000000287 0.000000270 41 1 0.000000320 -0.000000160 0.000000150 42 1 -0.000000388 0.000000337 -0.000000383 43 1 -0.000000133 0.000000364 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000030 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= -7.73D-12 DEPred=-1.41D-11 R= 5.48D-01 Trust test= 5.48D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.00808383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501495D-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 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23251 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23667 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 -0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00001 -0.00001 1.78719 D21 -0.32820 -0.00000 0.00000 -0.00001 -0.00001 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00001 -0.00001 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00001 -0.00001 2.85435 D25 0.77765 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07613 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18650 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06467 0.00000 0.00000 0.00005 0.00005 -3.06462 D80 0.07637 0.00000 0.00000 0.00005 0.00005 0.07642 D81 0.08928 0.00000 0.00000 0.00005 0.00005 0.08933 D82 -3.05288 0.00000 0.00000 0.00005 0.00005 -3.05282 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13118 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.820478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185015 5.343644 7.723417 2 9 0 -0.334119 7.422717 1.451703 3 9 0 2.955969 10.171520 4.811725 4 8 0 2.720120 5.928159 5.038282 5 1 0 1.770438 5.750529 5.006993 6 7 0 5.167101 6.083873 1.617364 7 7 0 4.921044 8.146129 2.518984 8 7 0 4.750318 7.190791 3.460534 9 7 0 1.882937 7.714797 8.752391 10 7 0 -0.100252 9.168820 15.948853 11 6 0 5.168073 7.431321 1.436418 12 6 0 4.896397 5.971332 2.903401 13 6 0 4.418111 7.541566 4.817748 14 6 0 2.919275 7.320713 5.137349 15 6 0 2.016693 8.106830 4.121854 16 6 0 1.203527 7.406197 3.225193 17 6 0 0.442692 8.112287 2.303933 18 6 0 0.410095 9.510525 2.297123 19 6 0 1.250246 10.170821 3.163119 20 6 0 2.055333 9.499671 4.037475 21 6 0 2.567861 7.838284 6.474456 22 6 0 2.204850 7.114838 7.599079 23 6 0 1.744933 5.491776 9.352805 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085459 6.428454 12.149893 27 6 0 0.734284 6.901978 13.404186 28 6 0 0.556929 8.277911 13.604452 29 6 0 0.736408 9.169571 12.537552 30 6 0 1.087108 8.685720 11.287545 31 6 0 0.194521 8.770005 14.897419 32 1 0 5.362263 7.900683 0.481598 33 1 0 4.796895 5.055711 3.467990 34 1 0 1.194179 6.323790 3.179585 35 1 0 -0.316574 10.017963 1.664584 36 1 0 2.580443 8.915161 6.605642 37 1 0 1.578739 4.609837 9.955988 38 1 0 1.225343 5.360695 12.018142 39 1 0 0.598320 6.214083 14.231571 40 1 0 0.599337 10.233987 12.694949 41 1 0 1.227901 9.367154 10.456073 42 1 0 4.677162 8.589129 4.958064 43 1 0 5.001283 6.923783 5.505821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664218 5.639318 4.208876 4.810200 7 N 6.513516 5.411021 3.635985 4.013766 4.674976 8 N 5.307061 5.471809 3.732312 2.864477 3.653160 9 N 2.602385 7.635489 4.766102 4.205658 4.230722 10 N 9.354797 14.603799 11.592304 11.725909 11.615012 11 C 7.265217 5.502219 4.877991 4.607102 5.207494 12 C 5.565801 5.618918 5.004852 3.048895 3.774318 13 C 4.273230 5.824781 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787821 2.497487 17 C 6.330235 1.343591 4.104391 4.175375 3.827185 18 C 7.068091 2.372241 3.638903 5.067891 4.830269 19 C 6.706098 3.604334 2.372213 4.865896 4.817619 20 C 5.556576 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815688 2.891244 2.394652 2.673584 22 C 1.775664 6.658181 4.204382 2.869040 2.961243 23 C 1.694261 8.395141 6.632347 4.444831 4.353582 24 C 2.561577 8.533297 6.093214 4.903706 4.851042 25 C 3.994580 9.756600 7.090989 6.362630 6.286633 26 C 4.688233 10.837667 8.447370 7.314193 7.207621 27 C 6.066643 12.011432 9.458128 8.653336 8.538870 28 C 6.771053 12.215344 9.308770 9.142210 9.043039 29 C 6.317601 11.273578 8.100540 8.407194 8.334769 30 C 5.007781 10.017926 6.901919 7.023116 6.966176 31 C 8.195628 13.523384 10.550406 10.566803 10.460462 32 H 8.311275 5.798131 5.449492 5.624512 6.164704 33 H 5.001348 5.999620 5.600548 2.745902 3.465652 34 H 4.752773 2.555174 4.535727 2.437165 2.000031 35 H 8.050879 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106156 2.222071 3.376138 3.636850 37 H 2.427019 9.159377 7.700165 5.217716 5.082369 38 H 4.400674 10.878120 8.835811 7.160644 7.043104 39 H 6.755097 12.870713 10.485862 9.439298 9.310294 40 H 7.151640 11.626915 8.228173 9.036726 8.976499 41 H 4.957026 9.343415 5.957506 6.588312 6.562529 42 H 4.938739 6.226397 2.342623 3.304120 4.063138 43 H 3.917389 6.719473 3.900369 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577339 14.374307 13.542479 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536568 12 C 1.319029 2.208648 1.348635 6.806710 14.330885 13 C 3.595596 2.429558 1.440637 4.683859 12.122915 14 C 4.355776 3.397679 2.486223 3.781247 11.376364 15 C 4.504431 3.317528 2.957901 4.649027 12.061807 16 C 4.477005 3.855666 3.561111 5.577343 12.911166 17 C 5.187088 4.483640 4.554396 6.619283 13.696528 18 C 5.901959 4.717993 5.056899 6.860349 13.665539 19 C 5.868070 4.241349 4.606467 6.137778 12.895847 20 C 5.216101 3.514284 3.595377 5.044395 12.109374 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754164 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829191 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390760 26 C 11.301004 10.507926 9.461359 3.719364 4.831937 27 C 12.619363 11.728789 10.727915 4.859967 3.508612 28 C 13.029112 11.914296 11.030205 5.061412 2.592648 29 C 12.182080 10.905517 10.120242 4.214064 3.512403 30 C 10.813341 9.585294 8.770178 2.828964 4.834357 31 C 14.432661 13.264798 12.411750 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275769 4.200813 3.671069 5.784934 13.146253 35 H 6.749073 5.627291 6.073857 7.770420 14.311121 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196835 8.887373 7.675361 3.343945 7.714776 38 H 11.146149 10.566497 9.434371 4.079137 5.631119 39 H 13.416740 12.633425 11.584830 5.824414 3.488199 40 H 12.680725 11.251069 10.571949 4.851567 3.494553 41 H 10.218610 8.838980 8.129055 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792606 11.998216 43 H 3.981588 3.228275 2.077853 4.570559 11.837347 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548363 0.000000 15 C 4.195125 3.786512 2.563318 1.569671 0.000000 16 C 4.349479 3.974880 3.590001 2.570495 1.398616 17 C 4.852373 4.977804 4.738032 3.845556 2.404651 18 C 5.263294 5.746335 5.127820 4.377002 2.807340 19 C 5.082885 5.567546 4.436907 3.847903 2.401389 20 C 4.553320 4.669791 3.166342 2.589204 1.395929 21 C 5.684061 4.654034 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620848 23 C 8.840187 7.194200 5.649271 4.742800 5.854503 24 C 9.038710 7.618482 5.694212 4.797865 5.767733 25 C 10.400503 9.042900 7.011557 6.164720 7.039640 26 C 11.508780 10.011485 8.130556 7.303066 8.254305 27 C 12.773651 11.333833 9.365179 8.560965 9.447641 28 C 13.039955 11.775559 9.625856 8.842440 9.595824 29 C 12.078756 10.970465 8.706361 7.933863 8.578608 30 C 10.736503 9.600648 7.366338 6.560868 7.248887 31 C 14.412732 13.183197 10.997615 10.236391 10.948649 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382669 4.179281 34 H 4.478514 3.729198 3.815795 2.793323 2.177989 35 H 6.068289 6.714533 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911986 6.561904 5.689040 6.816003 38 H 11.480658 9.845203 8.172861 7.352305 8.397551 39 H 13.641124 12.118574 10.245637 9.450732 10.382709 40 H 12.469274 11.511271 9.158737 8.425354 8.946041 41 H 10.031280 9.057170 6.730596 5.944534 6.506376 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104322 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550467 4.688782 4.990236 4.259318 2.993621 22 C 4.496489 5.669098 6.088612 5.470653 4.288916 23 C 6.442496 7.632136 8.228899 7.774985 6.664255 24 C 6.548164 7.632991 7.998586 7.380335 6.304188 25 C 7.851425 8.846637 9.090260 8.413621 7.413067 26 C 8.978875 10.009564 10.345645 9.736251 8.728365 27 C 10.202271 11.169847 11.413872 10.762482 9.809610 28 C 10.435851 11.302309 11.375262 10.634154 9.760377 29 C 9.489348 10.292282 10.251298 9.441744 8.608126 30 C 8.164083 9.024930 9.053526 8.260656 7.359584 31 C 11.794869 12.613091 12.623878 11.864681 11.042346 32 H 5.006687 5.250511 5.514680 5.408583 5.112418 33 H 4.300701 5.445803 6.360842 6.231855 5.252547 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401106 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870245 4.860886 3.898343 2.685680 37 H 7.298221 8.491861 9.167371 8.784961 7.691971 38 H 9.027764 10.126681 10.601129 10.077171 9.028347 39 H 11.087280 12.078739 12.382770 11.772486 10.809142 40 H 9.901400 10.606571 10.424682 9.554238 8.809710 41 H 7.492100 8.285446 8.201087 7.337136 6.473067 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456113 5.696085 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022578 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293826 6.643468 7.240343 8.685826 34 H 3.877740 4.602080 6.253337 6.588727 7.958011 35 H 6.017128 7.071346 9.156687 8.892015 9.919579 36 H 1.084911 2.090251 4.468170 3.875694 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218783 4.854336 2.718673 2.747685 2.166440 39 H 8.166391 6.883477 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062398 2.666906 2.147770 42 H 2.704139 3.906510 6.124158 5.929364 7.120868 43 H 2.774187 3.498324 5.239632 5.405990 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514297 13.762590 13.980087 12.975155 11.647391 33 H 9.541206 10.892268 11.450229 10.754922 9.385356 34 H 8.971578 10.251257 10.625560 9.791812 8.445661 35 H 11.171033 12.191469 12.097571 10.956731 9.815628 36 H 6.257588 7.326760 7.313278 6.217133 4.919644 37 H 2.892043 4.225764 5.273533 5.307087 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324137 9.472579 9.582964 8.562423 7.277372 43 H 7.728048 8.977301 9.336690 8.525138 7.200939 31 32 33 34 35 31 C 0.000000 32 H 15.338748 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012115 5.209477 3.830243 0.000000 35 H 13.301373 6.175073 7.350087 4.269018 0.000000 36 H 8.629441 6.802324 5.445445 4.513845 5.832918 37 H 6.606118 10.719552 7.255994 7.000369 10.079058 38 H 4.579980 12.516290 9.271143 8.890929 11.457042 39 H 2.671917 14.649284 11.611396 11.068581 13.161903 40 H 2.675443 13.315244 11.382917 10.304641 11.070434 41 H 4.598915 10.896496 8.953187 7.887362 8.949817 42 H 10.904933 4.580619 3.836626 4.519505 6.150283 43 H 10.710537 5.131029 2.772043 4.501712 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615563 2.222871 0.000000 39 H 8.329431 4.670700 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303583 0.000000 41 H 4.106030 4.796378 4.300207 4.959094 2.481745 42 H 2.686455 7.100299 8.496031 10.405562 8.899078 43 H 3.321997 6.072244 7.688387 9.799412 9.056387 41 42 43 41 H 0.000000 42 H 6.536882 0.000000 43 H 6.686813 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155469 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436689323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000044 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2724 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2617 2513. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000360 0.000000000 -0.000000059 2 9 -0.000000823 -0.000000225 0.000000375 3 9 -0.000000662 0.000000141 -0.000000073 4 8 -0.000000061 0.000000117 -0.000000121 5 1 -0.000000109 -0.000000030 0.000000030 6 7 -0.000000675 0.000000445 -0.000000465 7 7 -0.000000663 0.000000432 -0.000000363 8 7 -0.000000552 0.000000365 -0.000000429 9 7 0.000000225 -0.000000056 0.000000099 10 7 0.000001182 -0.000000402 0.000000361 11 6 -0.000000830 0.000000371 -0.000000458 12 6 -0.000000339 0.000000361 -0.000000430 13 6 -0.000000277 0.000000337 -0.000000362 14 6 -0.000000260 0.000000023 -0.000000116 15 6 -0.000000496 0.000000072 -0.000000001 16 6 -0.000000521 -0.000000119 0.000000187 17 6 -0.000000759 -0.000000149 0.000000266 18 6 -0.000000966 -0.000000135 0.000000292 19 6 -0.000000842 -0.000000013 0.000000218 20 6 -0.000000608 0.000000020 -0.000000006 21 6 -0.000000107 0.000000121 0.000000043 22 6 0.000000195 -0.000000056 -0.000000050 23 6 0.000000641 -0.000000091 0.000000061 24 6 0.000000548 -0.000000081 0.000000003 25 6 0.000000659 -0.000000184 0.000000117 26 6 0.000000920 -0.000000199 0.000000182 27 6 0.000001063 -0.000000307 0.000000158 28 6 0.000000921 -0.000000261 0.000000272 29 6 0.000000693 -0.000000261 0.000000209 30 6 0.000000525 -0.000000143 0.000000204 31 6 0.000001083 -0.000000340 0.000000315 32 1 -0.000001015 0.000000474 -0.000000473 33 1 -0.000000217 0.000000361 -0.000000457 34 1 -0.000000405 -0.000000082 0.000000118 35 1 -0.000001077 -0.000000200 0.000000388 36 1 -0.000000206 0.000000033 -0.000000039 37 1 0.000000817 -0.000000096 0.000000041 38 1 0.000001031 -0.000000184 0.000000108 39 1 0.000001269 -0.000000297 0.000000217 40 1 0.000000571 -0.000000261 0.000000273 41 1 0.000000336 -0.000000166 0.000000180 42 1 -0.000000434 0.000000317 -0.000000358 43 1 -0.000000135 0.000000350 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000021 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= 2.50D-11 DEPred=-5.82D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.12751843D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501491D-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 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23251 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23667 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89544 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 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0.01058 D27 -3.08208 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15542 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13986 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 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0.00000 -0.00005 -0.00005 0.08928 D82 -3.05282 -0.00000 0.00000 -0.00005 -0.00005 -3.05288 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13118 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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=-5.392045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185027 5.343645 7.723420 2 9 0 -0.334116 7.422689 1.451701 3 9 0 2.955947 10.171522 4.811722 4 8 0 2.720129 5.928159 5.038285 5 1 0 1.770448 5.750523 5.006996 6 7 0 5.167104 6.083890 1.617364 7 7 0 4.921042 8.146144 2.518986 8 7 0 4.750318 7.190804 3.460535 9 7 0 1.882935 7.714797 8.752392 10 7 0 -0.100247 9.168823 15.948855 11 6 0 5.168073 7.431337 1.436419 12 6 0 4.896401 5.971346 2.903400 13 6 0 4.418109 7.541577 4.817749 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016688 8.106824 4.121853 16 6 0 1.203529 7.406183 3.225192 17 6 0 0.442689 8.112266 2.303930 18 6 0 0.410083 9.510503 2.297116 19 6 0 1.250228 10.170807 3.163112 20 6 0 2.055318 9.499664 4.037471 21 6 0 2.567857 7.838286 6.474457 22 6 0 2.204852 7.114838 7.599080 23 6 0 1.744945 5.491775 9.352808 24 6 0 1.633887 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085406 6.428449 12.149882 27 6 0 0.734231 6.901974 13.404174 28 6 0 0.556932 8.277912 13.604453 29 6 0 0.736465 9.169577 12.537566 30 6 0 1.087163 8.685725 11.287558 31 6 0 0.194526 8.770007 14.897420 32 1 0 5.362262 7.900701 0.481600 33 1 0 4.796902 5.055724 3.467989 34 1 0 1.194189 6.323775 3.179586 35 1 0 -0.316588 10.017935 1.664575 36 1 0 2.580433 8.915162 6.605641 37 1 0 1.578760 4.609836 9.955993 38 1 0 1.225241 5.360686 12.018121 39 1 0 0.598224 6.214076 14.231549 40 1 0 0.599438 10.233996 12.694973 41 1 0 1.227997 9.367162 10.456096 42 1 0 4.677153 8.589142 4.958065 43 1 0 5.001286 6.923798 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071278 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457067 4.581351 0.966658 0.000000 6 N 6.835545 5.664208 5.639316 4.208877 4.810199 7 N 6.513518 5.411023 3.635986 4.013769 4.674980 8 N 5.307062 5.471806 3.732312 2.864479 3.653161 9 N 2.602385 7.635492 4.766102 4.205657 4.230723 10 N 9.354798 14.603806 11.592301 11.725909 11.615014 11 C 7.265219 5.502217 4.877990 4.607105 5.207496 12 C 5.565802 5.618909 5.004851 3.048895 3.774316 13 C 4.273230 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529084 16 C 5.044944 2.347316 3.638015 2.787820 2.497486 17 C 6.330235 1.343591 4.104391 4.175374 3.827184 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961244 23 C 1.694261 8.395142 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756603 7.090988 6.362629 6.286634 26 C 4.688233 10.837648 8.447373 7.314193 7.207613 27 C 6.066644 12.011417 9.458129 8.653335 8.538863 28 C 6.771054 12.215349 9.308767 9.142209 9.043041 29 C 6.317602 11.273605 8.100534 8.407195 8.334779 30 C 5.007782 10.017953 6.901913 7.023116 6.966186 31 C 8.195629 13.523391 10.550403 10.566802 10.460464 32 H 8.311277 5.798130 5.449490 5.624515 6.164707 33 H 5.001348 5.999607 5.600547 2.745899 3.465647 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050881 2.604021 4.542864 6.109815 5.808468 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159379 7.700164 5.217715 5.082370 38 H 4.400674 10.878082 8.835818 7.160644 7.043088 39 H 6.755097 12.870684 10.485866 9.439297 9.310283 40 H 7.151641 11.626957 8.228164 9.036727 8.976513 41 H 4.957027 9.343464 5.957496 6.588313 6.562547 42 H 4.938739 6.226397 2.342625 3.304120 4.063138 43 H 3.917389 6.719472 3.900371 2.532501 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376363 15 C 4.504426 3.317529 2.957899 4.649029 12.061809 16 C 4.476997 3.855668 3.561108 5.577345 12.911170 17 C 5.187078 4.483642 4.554393 6.619286 13.696534 18 C 5.901949 4.717993 5.056895 6.860353 13.665546 19 C 5.868062 4.241348 4.606464 6.137781 12.895851 20 C 5.216095 3.514283 3.595374 5.044397 12.109376 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479320 7.989642 6.829191 2.306809 7.773882 24 C 8.883825 8.036630 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437984 5.390761 26 C 11.301014 10.507936 9.461370 3.719366 4.831937 27 C 12.619371 11.728796 10.727924 4.859968 3.508612 28 C 13.029111 11.914294 11.030203 5.061411 2.592648 29 C 12.182071 10.905505 10.120230 4.214062 3.512404 30 C 10.813331 9.585282 8.770165 2.828962 4.834357 31 C 14.432660 13.264795 12.411748 6.459533 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452450 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275762 4.200816 3.671066 5.784935 13.146257 35 H 6.749061 5.627290 6.073852 7.770425 14.311130 36 H 6.292050 4.771854 4.192077 2.556544 9.723478 37 H 9.196836 8.887373 7.675361 3.343945 7.714779 38 H 11.146168 10.566517 9.434393 4.079141 5.631119 39 H 13.416754 12.633439 11.584845 5.824415 3.488199 40 H 12.680709 11.251048 10.571928 4.851564 3.494553 41 H 10.218593 8.838958 8.129032 2.462085 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998210 43 H 3.981588 3.228274 2.077853 4.570559 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786507 2.563318 1.569671 0.000000 16 C 4.349477 3.974873 3.590000 2.570494 1.398616 17 C 4.852370 4.977796 4.738031 3.845556 2.404651 18 C 5.263288 5.746326 5.127820 4.377002 2.807340 19 C 5.082880 5.567539 4.436907 3.847904 2.401389 20 C 4.553317 4.669785 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620850 23 C 8.840188 7.194201 5.649271 4.742800 5.854504 24 C 9.038710 7.618483 5.694212 4.797865 5.767734 25 C 10.400502 9.042901 7.011557 6.164719 7.039641 26 C 11.508790 10.011496 8.130568 7.303069 8.254301 27 C 12.773658 11.333842 9.365189 8.560966 9.447638 28 C 13.039953 11.775558 9.625854 8.842439 9.595826 29 C 12.078745 10.970455 8.706346 7.933861 8.578615 30 C 10.736492 9.600638 7.366323 6.560865 7.248895 31 C 14.412729 13.183196 10.997612 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179274 34 H 4.478513 3.729190 3.815794 2.793323 2.177989 35 H 6.068282 6.714523 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908668 2.193845 2.672157 37 H 9.665774 7.911986 6.561903 5.689039 6.816004 38 H 11.480677 9.845225 8.172885 7.352310 8.397542 39 H 13.641136 12.118589 10.245654 9.450734 10.382702 40 H 12.469257 11.511254 9.158713 8.425349 8.946052 41 H 10.031261 9.057150 6.730567 5.944529 6.506391 42 H 3.739452 3.335052 1.088202 2.175130 2.830187 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669100 6.088614 5.470655 4.288918 23 C 6.442497 7.632137 8.228901 7.774987 6.664256 24 C 6.548165 7.632993 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090263 8.413624 7.413069 26 C 8.978864 10.009549 10.345632 9.736244 8.728362 27 C 10.202262 11.169835 11.413862 10.762476 9.809607 28 C 10.435855 11.302314 11.375267 10.634158 9.760378 29 C 9.489363 10.292303 10.251320 9.441758 8.608132 30 C 8.164099 9.024953 9.053549 8.260671 7.359592 31 C 11.794872 12.613096 12.623884 11.864685 11.042348 32 H 5.006687 5.250509 5.514676 5.408578 5.112415 33 H 4.300690 5.445791 6.360832 6.231847 5.252542 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860889 3.898346 2.685682 37 H 7.298222 8.491863 9.167374 8.784963 7.691972 38 H 9.027742 10.126652 10.601103 10.077156 9.028341 39 H 11.087263 12.078717 12.382751 11.772474 10.809137 40 H 9.901424 10.606605 10.424716 9.554260 8.809720 41 H 7.492130 8.285486 8.201127 7.337163 6.473080 42 H 4.058117 5.020212 5.112479 4.179394 2.924135 43 H 4.456111 5.696084 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551352 1.471874 0.000000 26 C 6.032889 4.736463 3.022577 2.510103 1.401679 27 C 7.229098 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220194 4.269761 2.798115 29 C 6.472065 5.546779 4.968495 3.758872 2.422725 30 C 5.106521 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825941 9.878575 10.032362 11.374396 33 H 4.663704 5.293825 6.643469 7.240344 8.685827 34 H 3.877742 4.602081 6.253337 6.588728 7.958012 35 H 6.017131 7.071349 9.156690 8.892019 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218789 4.854339 2.718670 2.747686 2.166441 39 H 8.166394 6.883478 5.063477 4.656518 3.406753 40 H 6.950462 6.186649 5.913621 4.627111 3.406978 41 H 4.470586 3.766928 4.062401 2.666906 2.147770 42 H 2.704138 3.906508 6.124157 5.929363 7.120866 43 H 2.774187 3.498324 5.239633 5.405991 6.718525 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514305 13.762597 13.980085 12.975144 11.647381 33 H 9.541218 10.892278 11.450229 10.754913 9.385347 34 H 8.971566 10.251248 10.625564 9.791827 8.445678 35 H 11.171019 12.191458 12.097579 10.956759 9.815657 36 H 6.257591 7.326762 7.313276 6.217127 4.919638 37 H 2.892041 4.225764 5.273536 5.307092 4.315971 38 H 1.084912 2.130212 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324150 9.472589 9.582960 8.562404 7.277352 43 H 7.728067 8.977316 9.336688 8.525119 7.200918 31 32 33 34 35 31 C 0.000000 32 H 15.338744 0.000000 33 H 12.868942 4.163177 0.000000 34 H 12.012120 5.209478 3.830231 0.000000 35 H 13.301382 6.175067 7.350076 4.269019 0.000000 36 H 8.629439 6.802323 5.445444 4.513847 5.832922 37 H 6.606121 10.719553 7.255994 7.000370 10.079063 38 H 4.579980 12.516307 9.271166 8.890905 11.457012 39 H 2.671917 14.649296 11.611413 11.068563 13.161879 40 H 2.675443 13.315226 11.382901 10.304666 11.070477 41 H 4.598915 10.896478 8.953168 7.887392 8.949866 42 H 10.904928 4.580618 3.836627 4.519504 6.150283 43 H 10.710535 5.131028 2.772045 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615571 2.222863 0.000000 39 H 8.329435 4.670697 2.453709 0.000000 40 H 6.537860 6.331845 4.959729 4.303583 0.000000 41 H 4.106018 4.796384 4.300207 4.959094 2.481745 42 H 2.686454 7.100297 8.496059 10.405581 8.899048 43 H 3.321997 6.072243 7.688425 9.799438 9.056356 41 42 43 41 H 0.000000 42 H 6.536845 0.000000 43 H 6.686775 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437361180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000044 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2628 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2652 2478. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000415 -0.000000010 -0.000000008 2 9 -0.000000798 -0.000000211 0.000000373 3 9 -0.000000637 0.000000061 -0.000000137 4 8 -0.000000110 0.000000062 -0.000000100 5 1 -0.000000036 -0.000000006 0.000000035 6 7 -0.000000580 0.000000403 -0.000000466 7 7 -0.000000796 0.000000365 -0.000000462 8 7 -0.000000403 0.000000313 -0.000000372 9 7 0.000000302 -0.000000082 -0.000000004 10 7 0.000001183 -0.000000389 0.000000379 11 6 -0.000000794 0.000000505 -0.000000463 12 6 -0.000000488 0.000000400 -0.000000454 13 6 -0.000000341 0.000000262 -0.000000314 14 6 -0.000000222 0.000000200 -0.000000089 15 6 -0.000000458 0.000000023 0.000000072 16 6 -0.000000562 -0.000000019 0.000000090 17 6 -0.000000780 -0.000000179 0.000000254 18 6 -0.000000894 -0.000000140 0.000000281 19 6 -0.000000851 -0.000000070 0.000000194 20 6 -0.000000668 0.000000082 0.000000119 21 6 -0.000000090 -0.000000014 -0.000000142 22 6 0.000000133 0.000000048 0.000000008 23 6 0.000000597 -0.000000068 -0.000000006 24 6 0.000000488 -0.000000111 0.000000144 25 6 0.000000672 -0.000000139 0.000000133 26 6 0.000000947 -0.000000206 0.000000113 27 6 0.000001068 -0.000000194 0.000000265 28 6 0.000000945 -0.000000306 0.000000240 29 6 0.000000636 -0.000000256 0.000000274 30 6 0.000000537 -0.000000238 0.000000162 31 6 0.000001070 -0.000000368 0.000000285 32 1 -0.000001007 0.000000468 -0.000000491 33 1 -0.000000228 0.000000370 -0.000000419 34 1 -0.000000427 -0.000000048 0.000000138 35 1 -0.000001107 -0.000000221 0.000000416 36 1 -0.000000197 0.000000064 -0.000000055 37 1 0.000000810 -0.000000131 0.000000052 38 1 0.000001049 -0.000000188 0.000000112 39 1 0.000001281 -0.000000286 0.000000214 40 1 0.000000558 -0.000000280 0.000000272 41 1 0.000000317 -0.000000162 0.000000158 42 1 -0.000000397 0.000000334 -0.000000377 43 1 -0.000000136 0.000000363 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000024 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= -8.64D-12 DEPred=-5.39D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-9.62738815D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501495D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 -0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 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2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00001 -0.00001 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00001 -0.00001 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00001 -0.00001 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00001 -0.00001 2.85435 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06467 0.00000 0.00000 0.00007 0.00007 -3.06459 D80 0.07637 0.00000 0.00000 0.00007 0.00007 0.07644 D81 0.08928 0.00000 0.00000 0.00008 0.00008 0.08935 D82 -3.05288 0.00000 0.00000 0.00008 0.00008 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13118 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.075786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185010 5.343644 7.723416 2 9 0 -0.334118 7.422729 1.451702 3 9 0 2.955977 10.171520 4.811727 4 8 0 2.720115 5.928159 5.038281 5 1 0 1.770432 5.750532 5.006992 6 7 0 5.167099 6.083866 1.617365 7 7 0 4.921045 8.146123 2.518985 8 7 0 4.750318 7.190785 3.460535 9 7 0 1.882937 7.714798 8.752391 10 7 0 -0.100253 9.168818 15.948854 11 6 0 5.168074 7.431313 1.436418 12 6 0 4.896394 5.971326 2.903402 13 6 0 4.418111 7.541562 4.817748 14 6 0 2.919274 7.320712 5.137349 15 6 0 2.016695 8.106833 4.121854 16 6 0 1.203527 7.406203 3.225192 17 6 0 0.442694 8.112296 2.303933 18 6 0 0.410101 9.510534 2.297123 19 6 0 1.250254 10.170827 3.163120 20 6 0 2.055339 9.499674 4.037476 21 6 0 2.567860 7.838284 6.474456 22 6 0 2.204848 7.114838 7.599078 23 6 0 1.744929 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733936 25 6 0 1.264457 7.311063 11.075805 26 6 0 1.085484 6.428456 12.149899 27 6 0 0.734308 6.901979 13.404192 28 6 0 0.556928 8.277910 13.604452 29 6 0 0.736383 9.169569 12.537547 30 6 0 1.087084 8.685718 11.287539 31 6 0 0.194521 8.770003 14.897419 32 1 0 5.362265 7.900675 0.481598 33 1 0 4.796890 5.055705 3.467992 34 1 0 1.194175 6.323796 3.179584 35 1 0 -0.316566 10.017974 1.664585 36 1 0 2.580445 8.915161 6.605643 37 1 0 1.578730 4.609837 9.955987 38 1 0 1.225388 5.360699 12.018152 39 1 0 0.598363 6.214086 14.231581 40 1 0 0.599294 10.233982 12.694939 41 1 0 1.227859 9.367151 10.456063 42 1 0 4.677165 8.589124 4.958065 43 1 0 5.001281 6.923777 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664220 5.639319 4.208876 4.810200 7 N 6.513515 5.411020 3.635986 4.013765 4.674976 8 N 5.307060 5.471809 3.732312 2.864477 3.653160 9 N 2.602385 7.635490 4.766103 4.205658 4.230722 10 N 9.354796 14.603799 11.592306 11.725909 11.615011 11 C 7.265216 5.502220 4.877992 4.607102 5.207493 12 C 5.565799 5.618920 5.004853 3.048895 3.774318 13 C 4.273229 5.824781 3.009078 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638014 2.787821 2.497487 17 C 6.330236 1.343591 4.104391 4.175375 3.827186 18 C 7.068092 2.372241 3.638903 5.067891 4.830270 19 C 6.706098 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815688 2.891244 2.394652 2.673584 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632347 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994579 9.756601 7.090989 6.362630 6.286633 26 C 4.688232 10.837678 8.447369 7.314193 7.207624 27 C 6.066643 12.011442 9.458127 8.653336 8.538873 28 C 6.771052 12.215344 9.308771 9.142209 9.043039 29 C 6.317600 11.273570 8.100543 8.407194 8.334766 30 C 5.007781 10.017917 6.901921 7.023115 6.966172 31 C 8.195627 13.523384 10.550407 10.566802 10.460461 32 H 8.311274 5.798131 5.449493 5.624511 6.164703 33 H 5.001346 5.999623 5.600548 2.745902 3.465653 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050880 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106156 2.222070 3.376138 3.636850 37 H 2.427019 9.159378 7.700165 5.217716 5.082370 38 H 4.400673 10.878139 8.835808 7.160644 7.043111 39 H 6.755096 12.870729 10.485861 9.439298 9.310299 40 H 7.151639 11.626900 8.228177 9.036726 8.976493 41 H 4.957025 9.343397 5.957511 6.588312 6.562522 42 H 4.938739 6.226397 2.342622 3.304120 4.063138 43 H 3.917388 6.719474 3.900368 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577339 14.374308 13.542480 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536569 12 C 1.319029 2.208648 1.348635 6.806709 14.330885 13 C 3.595596 2.429558 1.440637 4.683858 12.122916 14 C 4.355776 3.397679 2.486223 3.781247 11.376365 15 C 4.504432 3.317527 2.957902 4.649027 12.061807 16 C 4.477006 3.855665 3.561112 5.577343 12.911167 17 C 5.187090 4.483639 4.554397 6.619284 13.696529 18 C 5.901962 4.717993 5.056900 6.860350 13.665540 19 C 5.868072 4.241349 4.606468 6.137778 12.895848 20 C 5.216103 3.514284 3.595377 5.044396 12.109375 21 C 5.781466 4.612808 3.777049 2.381881 9.932440 22 C 6.754163 5.852232 4.859293 1.339294 8.902307 23 C 8.479317 7.989640 6.829189 2.306809 7.773880 24 C 8.883823 8.036629 7.014009 1.343305 6.862383 25 C 10.305275 9.342758 8.376039 2.437985 5.390760 26 C 11.300999 10.507921 9.461353 3.719364 4.831937 27 C 12.619359 11.728785 10.727910 4.859966 3.508612 28 C 13.029112 11.914297 11.030205 5.061412 2.592648 29 C 12.182084 10.905522 10.120247 4.214065 3.512403 30 C 10.813344 9.585300 8.770183 2.828965 4.834357 31 C 14.432661 13.264799 12.411750 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452455 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275770 4.200812 3.671069 5.784934 13.146253 35 H 6.749076 5.627291 6.073858 7.770420 14.311121 36 H 6.292052 4.771855 4.192078 2.556544 9.723481 37 H 9.196834 8.887372 7.675360 3.343944 7.714775 38 H 11.146139 10.566487 9.434360 4.079135 5.631120 39 H 13.416733 12.633418 11.584822 5.824413 3.488199 40 H 12.680731 11.251077 10.571957 4.851568 3.494553 41 H 10.218618 8.838990 8.129065 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792606 11.998217 43 H 3.981587 3.228275 2.077853 4.570558 11.837347 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548363 0.000000 15 C 4.195126 3.786514 2.563318 1.569671 0.000000 16 C 4.349480 3.974882 3.590001 2.570495 1.398616 17 C 4.852374 4.977807 4.738032 3.845556 2.404651 18 C 5.263295 5.746337 5.127820 4.377002 2.807340 19 C 5.082887 5.567548 4.436907 3.847903 2.401389 20 C 4.553321 4.669792 3.166342 2.589204 1.395929 21 C 5.684062 4.654034 2.501230 1.476221 2.431180 22 C 6.845381 5.531855 3.580003 2.571556 3.620848 23 C 8.840186 7.194198 5.649270 4.742800 5.854504 24 C 9.038709 7.618481 5.694212 4.797865 5.767733 25 C 10.400502 9.042899 7.011557 6.164720 7.039641 26 C 11.508776 10.011479 8.130549 7.303065 8.254308 27 C 12.773647 11.333828 9.365174 8.560964 9.447644 28 C 13.039955 11.775558 9.625856 8.842440 9.595824 29 C 12.078761 10.970469 8.706366 7.933865 8.578606 30 C 10.736507 9.600652 7.366344 6.560869 7.248884 31 C 14.412733 13.183196 10.997616 10.236391 10.948649 32 H 1.081523 3.131222 4.452256 5.289667 4.948415 33 H 3.147790 1.080289 2.853909 3.382669 4.179283 34 H 4.478514 3.729200 3.815796 2.793323 2.177989 35 H 6.068291 6.714535 6.204210 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672155 37 H 9.665772 7.911984 6.561904 5.689040 6.816003 38 H 11.480649 9.845193 8.172848 7.352303 8.397556 39 H 13.641117 12.118566 10.245629 9.450730 10.382713 40 H 12.469282 11.511278 9.158746 8.425356 8.946037 41 H 10.031288 9.057178 6.730607 5.944537 6.506371 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104322 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550467 4.688782 4.990236 4.259318 2.993621 22 C 4.496490 5.669098 6.088612 5.470653 4.288916 23 C 6.442497 7.632137 8.228901 7.774986 6.664256 24 C 6.548165 7.632993 7.998587 7.380335 6.304189 25 C 7.851426 8.846638 9.090261 8.413622 7.413068 26 C 8.978881 10.009572 10.345653 9.736256 8.728367 27 C 10.202276 11.169855 11.413879 10.762487 9.809613 28 C 10.435852 11.302310 11.375263 10.634155 9.760377 29 C 9.489343 10.292275 10.251292 9.441740 8.608125 30 C 8.164077 9.024923 9.053519 8.260652 7.359582 31 C 11.794869 12.613091 12.623879 11.864682 11.042347 32 H 5.006687 5.250511 5.514681 5.408584 5.112419 33 H 4.300704 5.445806 6.360845 6.231857 5.252549 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401106 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870244 4.860885 3.898342 2.685679 37 H 7.298222 8.491862 9.167372 8.784961 7.691971 38 H 9.027774 10.126695 10.601142 10.077179 9.028351 39 H 11.087288 12.078751 12.382782 11.772493 10.809146 40 H 9.901391 10.606559 10.424670 9.554231 8.809707 41 H 7.492089 8.285431 8.201072 7.337126 6.473063 42 H 4.058117 5.020212 5.112478 4.179393 2.924134 43 H 4.456113 5.696085 6.169764 5.486510 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612634 7.825940 9.878573 10.032361 11.374396 33 H 4.663705 5.293825 6.643466 7.240341 8.685824 34 H 3.877740 4.602080 6.253338 6.588728 7.958011 35 H 6.017128 7.071346 9.156688 8.892017 9.919580 36 H 1.084911 2.090251 4.468170 3.875694 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718674 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470596 3.766932 4.062397 2.666906 2.147770 42 H 2.704139 3.906510 6.124157 5.929364 7.120868 43 H 2.774187 3.498323 5.239630 5.405988 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514292 13.762587 13.980088 12.975159 11.647395 33 H 9.541199 10.892262 11.450227 10.754925 9.385359 34 H 8.971584 10.251263 10.625560 9.791806 8.445655 35 H 11.171042 12.191478 12.097572 10.956724 9.815620 36 H 6.257586 7.326759 7.313279 6.217136 4.919647 37 H 2.892043 4.225764 5.273532 5.307085 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324130 9.472573 9.582965 8.562431 7.277380 43 H 7.728038 8.977292 9.336689 8.525145 7.200947 31 32 33 34 35 31 C 0.000000 32 H 15.338749 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012115 5.209476 3.830246 0.000000 35 H 13.301374 6.175074 7.350090 4.269018 0.000000 36 H 8.629442 6.802325 5.445445 4.513845 5.832917 37 H 6.606116 10.719551 7.255993 7.000370 10.079059 38 H 4.579980 12.516281 9.271132 8.890940 11.457058 39 H 2.671917 14.649278 11.611388 11.068589 13.161917 40 H 2.675443 13.315251 11.382922 10.304632 11.070419 41 H 4.598915 10.896505 8.953194 7.887350 8.949799 42 H 10.904934 4.580619 3.836626 4.519505 6.150282 43 H 10.710537 5.131029 2.772042 4.501712 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222874 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537873 6.331837 4.959730 4.303583 0.000000 41 H 4.106035 4.796376 4.300207 4.959094 2.481745 42 H 2.686456 7.100299 8.496018 10.405553 8.899091 43 H 3.321996 6.072243 7.688369 9.799399 9.056399 41 42 43 41 H 0.000000 42 H 6.536897 0.000000 43 H 6.686829 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155469 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436416425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000063 0.000037 -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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3148 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000351 -0.000000008 -0.000000072 2 9 -0.000000819 -0.000000218 0.000000388 3 9 -0.000000601 0.000000216 -0.000000006 4 8 -0.000000063 0.000000141 -0.000000115 5 1 -0.000000117 -0.000000040 0.000000030 6 7 -0.000000687 0.000000471 -0.000000495 7 7 -0.000000643 0.000000415 -0.000000343 8 7 -0.000000582 0.000000410 -0.000000421 9 7 0.000000215 -0.000000015 0.000000097 10 7 0.000001184 -0.000000409 0.000000348 11 6 -0.000000836 0.000000337 -0.000000455 12 6 -0.000000316 0.000000363 -0.000000417 13 6 -0.000000270 0.000000341 -0.000000379 14 6 -0.000000254 0.000000005 -0.000000163 15 6 -0.000000538 0.000000008 -0.000000038 16 6 -0.000000496 -0.000000107 0.000000228 17 6 -0.000000719 -0.000000066 0.000000290 18 6 -0.000000970 -0.000000147 0.000000323 19 6 -0.000000925 -0.000000029 0.000000122 20 6 -0.000000652 -0.000000061 -0.000000062 21 6 -0.000000101 0.000000149 0.000000053 22 6 0.000000201 -0.000000079 -0.000000044 23 6 0.000000649 -0.000000129 0.000000081 24 6 0.000000558 -0.000000089 -0.000000034 25 6 0.000000656 -0.000000202 0.000000134 26 6 0.000000907 -0.000000207 0.000000217 27 6 0.000001060 -0.000000319 0.000000135 28 6 0.000000912 -0.000000252 0.000000297 29 6 0.000000699 -0.000000264 0.000000221 30 6 0.000000526 -0.000000106 0.000000209 31 6 0.000001091 -0.000000339 0.000000303 32 1 -0.000001017 0.000000473 -0.000000465 33 1 -0.000000215 0.000000343 -0.000000458 34 1 -0.000000400 -0.000000073 0.000000115 35 1 -0.000001041 -0.000000215 0.000000411 36 1 -0.000000210 0.000000037 -0.000000029 37 1 0.000000817 -0.000000094 0.000000043 38 1 0.000001026 -0.000000182 0.000000106 39 1 0.000001266 -0.000000297 0.000000213 40 1 0.000000575 -0.000000257 0.000000272 41 1 0.000000343 -0.000000161 0.000000175 42 1 -0.000000435 0.000000312 -0.000000351 43 1 -0.000000132 0.000000346 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000032 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= -1.46D-11 DEPred=-1.08D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.55190411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45177 0.54823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 -0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 -0.00000 0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 -0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 -0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 0.00000 2.59918 R29 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 -0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 -0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 -0.00000 0.00000 2.04950 R42 2.64936 0.00000 -0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 -0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 -0.00000 0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 -0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 -0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 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2.10676 -0.00000 -0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 -0.00000 0.00000 -0.00000 2.10948 A43 2.23251 -0.00000 -0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 0.00000 1.94621 A50 2.10026 0.00000 -0.00000 0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 0.00000 2.23666 A52 1.99990 0.00000 -0.00000 0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 -0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 -0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 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D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 -0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 -0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 -0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 -0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 -0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 -0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 -0.00000 0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 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0.00000 -0.00000 0.00000 3.13774 D77 -3.12334 0.00000 -0.00000 0.00000 -0.00000 -3.12335 D78 0.00648 -0.00000 -0.00000 0.00000 -0.00000 0.00647 D79 -3.06459 -0.00000 -0.00004 0.00000 -0.00004 -3.06463 D80 0.07644 -0.00000 -0.00004 0.00000 -0.00004 0.07640 D81 0.08935 -0.00000 -0.00004 0.00000 -0.00004 0.08931 D82 -3.05280 -0.00000 -0.00004 0.00000 -0.00004 -3.05284 D83 -3.13877 0.00000 -0.00000 0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 -0.00000 0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 -0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 -0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 -0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 -0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.116004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185019 5.343645 7.723418 2 9 0 -0.334117 7.422707 1.451701 3 9 0 2.955961 10.171521 4.811724 4 8 0 2.720123 5.928159 5.038283 5 1 0 1.770441 5.750527 5.006994 6 7 0 5.167102 6.083879 1.617364 7 7 0 4.921044 8.146134 2.518986 8 7 0 4.750318 7.190796 3.460535 9 7 0 1.882936 7.714797 8.752391 10 7 0 -0.100250 9.168821 15.948854 11 6 0 5.168073 7.431327 1.436419 12 6 0 4.896398 5.971337 2.903401 13 6 0 4.418110 7.541570 4.817748 14 6 0 2.919275 7.320714 5.137350 15 6 0 2.016691 8.106828 4.121853 16 6 0 1.203528 7.406192 3.225192 17 6 0 0.442691 8.112279 2.303931 18 6 0 0.410091 9.510517 2.297119 19 6 0 1.250240 10.170816 3.163115 20 6 0 2.055327 9.499669 4.037473 21 6 0 2.567859 7.838285 6.474456 22 6 0 2.204850 7.114838 7.599079 23 6 0 1.744937 5.491776 9.352806 24 6 0 1.633885 6.832181 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085441 6.428452 12.149889 27 6 0 0.734266 6.901976 13.404182 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736428 9.169573 12.537557 30 6 0 1.087127 8.685721 11.287550 31 6 0 0.194523 8.770005 14.897420 32 1 0 5.362264 7.900689 0.481599 33 1 0 4.796896 5.055716 3.467990 34 1 0 1.194183 6.323784 3.179585 35 1 0 -0.316578 10.017953 1.664579 36 1 0 2.580438 8.915162 6.605642 37 1 0 1.578747 4.609836 9.955990 38 1 0 1.225307 5.360692 12.018135 39 1 0 0.598287 6.214080 14.231563 40 1 0 0.599373 10.233990 12.694958 41 1 0 1.227935 9.367157 10.456081 42 1 0 4.677159 8.589134 4.958065 43 1 0 5.001284 6.923788 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664213 5.639317 4.208876 4.810200 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766102 4.205658 4.230723 10 N 9.354797 14.603803 11.592303 11.725909 11.615012 11 C 7.265218 5.502218 4.877991 4.607103 5.207495 12 C 5.565801 5.618914 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175375 3.827185 18 C 7.068091 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658182 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632346 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756602 7.090988 6.362629 6.286633 26 C 4.688233 10.837662 8.447371 7.314193 7.207618 27 C 6.066643 12.011428 9.458128 8.653335 8.538868 28 C 6.771053 12.215347 9.308769 9.142209 9.043040 29 C 6.317601 11.273589 8.100538 8.407194 8.334773 30 C 5.007782 10.017937 6.901917 7.023116 6.966180 31 C 8.195628 13.523388 10.550405 10.566802 10.460463 32 H 8.311276 5.798130 5.449491 5.624514 6.164705 33 H 5.001347 5.999614 5.600547 2.745900 3.465650 34 H 4.752773 2.555174 4.535727 2.437164 2.000031 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427019 9.159379 7.700164 5.217716 5.082370 38 H 4.400674 10.878108 8.835813 7.160644 7.043098 39 H 6.755097 12.870704 10.485863 9.439298 9.310290 40 H 7.151640 11.626931 8.228170 9.036726 8.976504 41 H 4.957026 9.343434 5.957503 6.588313 6.562536 42 H 4.938739 6.226397 2.342624 3.304120 4.063138 43 H 3.917389 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806710 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061808 16 C 4.477001 3.855667 3.561110 5.577344 12.911169 17 C 5.187083 4.483641 4.554395 6.619285 13.696532 18 C 5.901954 4.717993 5.056897 6.860351 13.665543 19 C 5.868066 4.241349 4.606465 6.137780 12.895850 20 C 5.216099 3.514284 3.595376 5.044397 12.109375 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773881 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437985 5.390760 26 C 11.301007 10.507930 9.461362 3.719365 4.831937 27 C 12.619366 11.728791 10.727918 4.859967 3.508612 28 C 13.029111 11.914295 11.030204 5.061412 2.592648 29 C 12.182077 10.905513 10.120238 4.214064 3.512403 30 C 10.813337 9.585290 8.770173 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275765 4.200814 3.671068 5.784935 13.146255 35 H 6.749067 5.627290 6.073855 7.770423 14.311126 36 H 6.292051 4.771855 4.192078 2.556544 9.723479 37 H 9.196835 8.887373 7.675360 3.343945 7.714777 38 H 11.146155 10.566503 9.434379 4.079138 5.631119 39 H 13.416745 12.633429 11.584835 5.824414 3.488199 40 H 12.680719 11.251062 10.571941 4.851566 3.494553 41 H 10.218604 8.838973 8.129047 2.462088 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847904 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194199 5.649270 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164720 7.039641 26 C 11.508783 10.011488 8.130560 7.303067 8.254304 27 C 12.773653 11.333836 9.365182 8.560965 9.447641 28 C 13.039954 11.775558 9.625855 8.842439 9.595825 29 C 12.078752 10.970462 8.706355 7.933862 8.578611 30 C 10.736499 9.600644 7.366333 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236390 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068286 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816003 38 H 11.480664 9.845210 8.172869 7.352307 8.397548 39 H 13.641128 12.118579 10.245642 9.450732 10.382707 40 H 12.469268 11.511265 9.158728 8.425352 8.946045 41 H 10.031273 9.057162 6.730585 5.944533 6.506382 42 H 3.739453 3.335051 1.088202 2.175130 2.830187 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496490 5.669099 6.088614 5.470654 4.288917 23 C 6.442497 7.632137 8.228901 7.774986 6.664256 24 C 6.548165 7.632993 7.998588 7.380336 6.304189 25 C 7.851426 8.846639 9.090262 8.413623 7.413069 26 C 8.978872 10.009560 10.345641 9.736249 8.728364 27 C 10.202269 11.169844 11.413870 10.762481 9.809610 28 C 10.435853 11.302312 11.375265 10.634157 9.760378 29 C 9.489354 10.292291 10.251307 9.441750 8.608129 30 C 8.164089 9.024939 9.053535 8.260663 7.359587 31 C 11.794871 12.613094 12.623882 11.864683 11.042347 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298222 8.491863 9.167373 8.784962 7.691972 38 H 9.027757 10.126671 10.601121 10.077167 9.028345 39 H 11.087275 12.078732 12.382765 11.772482 10.809141 40 H 9.901409 10.606584 10.424696 9.554247 8.809714 41 H 7.492112 8.285462 8.201102 7.337146 6.473072 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229097 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374396 33 H 4.663705 5.293825 6.643468 7.240343 8.685826 34 H 3.877741 4.602081 6.253337 6.588728 7.958012 35 H 6.017129 7.071348 9.156689 8.892018 9.919582 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218785 4.854337 2.718672 2.747686 2.166441 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406977 41 H 4.470591 3.766930 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124157 5.929364 7.120867 43 H 2.774187 3.498324 5.239632 5.405990 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427558 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514299 13.762592 13.980086 12.975151 11.647387 33 H 9.541210 10.892271 11.450228 10.754919 9.385352 34 H 8.971574 10.251255 10.625562 9.791818 8.445668 35 H 11.171029 12.191467 12.097576 10.956743 9.815640 36 H 6.257589 7.326760 7.313277 6.217131 4.919642 37 H 2.892042 4.225764 5.273534 5.307089 4.315968 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324141 9.472582 9.582962 8.562416 7.277364 43 H 7.728054 8.977306 9.336689 8.525130 7.200931 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830237 0.000000 35 H 13.301379 6.175070 7.350082 4.269019 0.000000 36 H 8.629440 6.802324 5.445445 4.513846 5.832920 37 H 6.606119 10.719552 7.255994 7.000370 10.079061 38 H 4.579980 12.516295 9.271151 8.890921 11.457033 39 H 2.671917 14.649288 11.611401 11.068575 13.161896 40 H 2.675443 13.315237 11.382911 10.304651 11.070451 41 H 4.598915 10.896490 8.953180 7.887373 8.949836 42 H 10.904931 4.580619 3.836627 4.519504 6.150283 43 H 10.710536 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615566 2.222868 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537866 6.331842 4.959730 4.303583 0.000000 41 H 4.106026 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100298 8.496041 10.405568 8.899067 43 H 3.321997 6.072243 7.688400 9.799420 9.056375 41 42 43 41 H 0.000000 42 H 6.536869 0.000000 43 H 6.686799 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436970916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2866 134. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2519 1730. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000388 -0.000000002 -0.000000037 2 9 -0.000000812 -0.000000218 0.000000372 3 9 -0.000000676 0.000000079 -0.000000128 4 8 -0.000000088 0.000000085 -0.000000111 5 1 -0.000000069 -0.000000016 0.000000033 6 7 -0.000000628 0.000000415 -0.000000455 7 7 -0.000000732 0.000000410 -0.000000415 8 7 -0.000000472 0.000000325 -0.000000409 9 7 0.000000263 -0.000000072 0.000000058 10 7 0.000001182 -0.000000396 0.000000370 11 6 -0.000000813 0.000000445 -0.000000459 12 6 -0.000000418 0.000000378 -0.000000440 13 6 -0.000000306 0.000000298 -0.000000337 14 6 -0.000000241 0.000000102 -0.000000097 15 6 -0.000000473 0.000000077 0.000000037 16 6 -0.000000551 -0.000000078 0.000000132 17 6 -0.000000779 -0.000000191 0.000000255 18 6 -0.000000927 -0.000000128 0.000000281 19 6 -0.000000824 -0.000000050 0.000000235 20 6 -0.000000613 0.000000083 0.000000073 21 6 -0.000000100 0.000000061 -0.000000047 22 6 0.000000166 -0.000000014 -0.000000029 23 6 0.000000617 -0.000000070 0.000000028 24 6 0.000000515 -0.000000094 0.000000082 25 6 0.000000668 -0.000000160 0.000000119 26 6 0.000000940 -0.000000196 0.000000137 27 6 0.000001074 -0.000000269 0.000000210 28 6 0.000000938 -0.000000288 0.000000238 29 6 0.000000662 -0.000000249 0.000000222 30 6 0.000000528 -0.000000202 0.000000182 31 6 0.000001068 -0.000000341 0.000000334 32 1 -0.000001011 0.000000472 -0.000000485 33 1 -0.000000222 0.000000370 -0.000000442 34 1 -0.000000417 -0.000000068 0.000000127 35 1 -0.000001101 -0.000000207 0.000000395 36 1 -0.000000202 0.000000048 -0.000000048 37 1 0.000000814 -0.000000114 0.000000047 38 1 0.000001044 -0.000000187 0.000000113 39 1 0.000001279 -0.000000292 0.000000222 40 1 0.000000559 -0.000000268 0.000000276 41 1 0.000000321 -0.000000164 0.000000170 42 1 -0.000000416 0.000000328 -0.000000368 43 1 -0.000000137 0.000000357 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000448 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 0.000000013 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= 1.41D-11 DEPred=-1.12D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.92030804D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501493D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 -0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13676 -0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09504 0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 -0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09606 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 -0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 -0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06463 0.00000 0.00000 0.00004 0.00004 -3.06459 D80 0.07640 0.00000 0.00000 0.00004 0.00004 0.07644 D81 0.08931 0.00000 0.00000 0.00004 0.00004 0.08936 D82 -3.05284 0.00000 0.00000 0.00004 0.00004 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.468455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185008 5.343645 7.723416 2 9 0 -0.334116 7.422729 1.451698 3 9 0 2.955976 10.171520 4.811727 4 8 0 2.720113 5.928160 5.038281 5 1 0 1.770430 5.750533 5.006992 6 7 0 5.167098 6.083866 1.617366 7 7 0 4.921047 8.146123 2.518987 8 7 0 4.750317 7.190785 3.460536 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100251 9.168817 15.948855 11 6 0 5.168075 7.431313 1.436420 12 6 0 4.896392 5.971326 2.903403 13 6 0 4.418109 7.541561 4.817749 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016694 8.106834 4.121853 16 6 0 1.203527 7.406204 3.225190 17 6 0 0.442696 8.112296 2.303930 18 6 0 0.410104 9.510534 2.297120 19 6 0 1.250256 10.170827 3.163117 20 6 0 2.055339 9.499674 4.037475 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204846 7.114839 7.599078 23 6 0 1.744929 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085486 6.428456 12.149899 27 6 0 0.734312 6.901979 13.404193 28 6 0 0.556929 8.277909 13.604453 29 6 0 0.736382 9.169568 12.537547 30 6 0 1.087082 8.685717 11.287539 31 6 0 0.194522 8.770002 14.897420 32 1 0 5.362268 7.900675 0.481601 33 1 0 4.796887 5.055705 3.467992 34 1 0 1.194176 6.323796 3.179582 35 1 0 -0.316563 10.017975 1.664580 36 1 0 2.580443 8.915161 6.605642 37 1 0 1.578731 4.609837 9.955987 38 1 0 1.225393 5.360700 12.018153 39 1 0 0.598369 6.214086 14.231582 40 1 0 0.599291 10.233981 12.694940 41 1 0 1.227855 9.367150 10.456063 42 1 0 4.677164 8.589124 4.958066 43 1 0 5.001279 6.923776 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457070 4.581351 0.966658 0.000000 6 N 6.835541 5.664217 5.639319 4.208876 4.810200 7 N 6.513514 5.411020 3.635986 4.013766 4.674977 8 N 5.307059 5.471808 3.732313 2.864477 3.653160 9 N 2.602385 7.635492 4.766103 4.205658 4.230722 10 N 9.354796 14.603803 11.592306 11.725909 11.615011 11 C 7.265216 5.502219 4.877992 4.607102 5.207494 12 C 5.565798 5.618918 5.004853 3.048895 3.774318 13 C 4.273227 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787821 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827186 18 C 7.068093 2.372241 3.638903 5.067891 4.830270 19 C 6.706100 3.604335 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395146 6.632347 4.444831 4.353583 24 C 2.561577 8.533302 6.093214 4.903706 4.851043 25 C 3.994579 9.756605 7.090989 6.362629 6.286633 26 C 4.688232 10.837682 8.447369 7.314193 7.207625 27 C 6.066643 12.011447 9.458127 8.653335 8.538873 28 C 6.771052 12.215349 9.308771 9.142209 9.043039 29 C 6.317600 11.273573 8.100544 8.407194 8.334766 30 C 5.007781 10.017920 6.901922 7.023115 6.966172 31 C 8.195627 13.523389 10.550407 10.566802 10.460462 32 H 8.311274 5.798130 5.449493 5.624512 6.164704 33 H 5.001345 5.999620 5.600548 2.745901 3.465652 34 H 4.752775 2.555174 4.535727 2.437165 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159382 7.700165 5.217716 5.082370 38 H 4.400673 10.878143 8.835808 7.160644 7.043111 39 H 6.755096 12.870734 10.485861 9.439298 9.310300 40 H 7.151639 11.626903 8.228178 9.036726 8.976493 41 H 4.957025 9.343399 5.957512 6.588312 6.562521 42 H 4.938738 6.226397 2.342623 3.304120 4.063138 43 H 3.917386 6.719473 3.900369 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577338 14.374307 13.542479 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536568 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397679 2.486223 3.781247 11.376365 15 C 4.504431 3.317528 2.957901 4.649029 12.061809 16 C 4.477004 3.855666 3.561111 5.577345 12.911169 17 C 5.187088 4.483640 4.554396 6.619286 13.696533 18 C 5.901959 4.717993 5.056899 6.860352 13.665545 19 C 5.868070 4.241349 4.606467 6.137780 12.895852 20 C 5.216101 3.514284 3.595377 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479316 7.989640 6.829188 2.306809 7.773880 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305274 9.342757 8.376038 2.437985 5.390760 26 C 11.300998 10.507920 9.461351 3.719363 4.831937 27 C 12.619357 11.728783 10.727908 4.859966 3.508612 28 C 13.029111 11.914296 11.030203 5.061412 2.592648 29 C 12.182083 10.905522 10.120246 4.214065 3.512403 30 C 10.813344 9.585299 8.770182 2.828965 4.834357 31 C 14.432660 13.264799 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452455 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275768 4.200813 3.671069 5.784935 13.146255 35 H 6.749072 5.627290 6.073856 7.770424 14.311128 36 H 6.292052 4.771855 4.192078 2.556544 9.723481 37 H 9.196833 8.887371 7.675359 3.343944 7.714774 38 H 11.146137 10.566485 9.434358 4.079135 5.631120 39 H 13.416732 12.633416 11.584820 5.824413 3.488199 40 H 12.680731 11.251078 10.571957 4.851569 3.494553 41 H 10.218618 8.838991 8.129065 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998216 43 H 3.981588 3.228275 2.077853 4.570556 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548364 0.000000 15 C 4.195125 3.786512 2.563318 1.569671 0.000000 16 C 4.349479 3.974880 3.590001 2.570495 1.398616 17 C 4.852373 4.977804 4.738031 3.845556 2.404651 18 C 5.263293 5.746335 5.127820 4.377002 2.807340 19 C 5.082885 5.567546 4.436907 3.847903 2.401389 20 C 4.553320 4.669791 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431181 22 C 6.845380 5.531854 3.580002 2.571556 3.620849 23 C 8.840185 7.194197 5.649268 4.742800 5.854505 24 C 9.038708 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042898 7.011555 6.164720 7.039642 26 C 11.508774 10.011477 8.130548 7.303065 8.254310 27 C 12.773646 11.333827 9.365172 8.560964 9.447646 28 C 13.039954 11.775557 9.625855 8.842440 9.595826 29 C 12.078760 10.970468 8.706365 7.933865 8.578608 30 C 10.736507 9.600652 7.366344 6.560869 7.248886 31 C 14.412732 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382669 4.179281 34 H 4.478513 3.729198 3.815795 2.793323 2.177989 35 H 6.068288 6.714533 6.204210 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672156 37 H 9.665771 7.911983 6.561902 5.689039 6.816004 38 H 11.480647 9.845191 8.172846 7.352302 8.397557 39 H 13.641115 12.118564 10.245626 9.450730 10.382715 40 H 12.469282 11.511277 9.158746 8.425356 8.946039 41 H 10.031289 9.057178 6.730608 5.944537 6.506372 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993621 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442499 7.632140 8.228904 7.774988 6.664257 24 C 6.548167 7.632995 7.998591 7.380338 6.304190 25 C 7.851428 8.846641 9.090265 8.413625 7.413070 26 C 8.978884 10.009576 10.345657 9.736260 8.728369 27 C 10.202279 11.169859 11.413884 10.762491 9.809615 28 C 10.435854 11.302314 11.375267 10.634159 9.760380 29 C 9.489345 10.292279 10.251296 9.441744 8.608127 30 C 8.164079 9.024926 9.053522 8.260655 7.359584 31 C 11.794872 12.613095 12.623884 11.864686 11.042349 32 H 5.006687 5.250510 5.514679 5.408582 5.112418 33 H 4.300701 5.445803 6.360842 6.231855 5.252547 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870245 4.860886 3.898343 2.685680 37 H 7.298224 8.491865 9.167375 8.784963 7.691973 38 H 9.027777 10.126699 10.601147 10.077183 9.028352 39 H 11.087291 12.078755 12.382787 11.772497 10.809148 40 H 9.901393 10.606562 10.424674 9.554234 8.809710 41 H 7.492091 8.285433 8.201075 7.337129 6.473065 42 H 4.058116 5.020211 5.112478 4.179393 2.924133 43 H 4.456113 5.696085 6.169764 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612634 7.825940 9.878572 10.032360 11.374395 33 H 4.663705 5.293824 6.643464 7.240340 8.685823 34 H 3.877741 4.602081 6.253339 6.588730 7.958013 35 H 6.017129 7.071349 9.156692 8.892021 9.919585 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704139 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498322 5.239628 5.405986 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514291 13.762586 13.980087 12.975159 11.647395 33 H 9.541198 10.892260 11.450226 10.754924 9.385359 34 H 8.971586 10.251265 10.625562 9.791808 8.445657 35 H 11.171048 12.191484 12.097578 10.956729 9.815624 36 H 6.257586 7.326759 7.313279 6.217136 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324127 9.472571 9.582964 8.562430 7.277379 43 H 7.728035 8.977290 9.336687 8.525143 7.200946 31 32 33 34 35 31 C 0.000000 32 H 15.338748 0.000000 33 H 12.868939 4.163177 0.000000 34 H 12.012118 5.209476 3.830243 0.000000 35 H 13.301380 6.175072 7.350087 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513845 5.832919 37 H 6.606116 10.719551 7.255991 7.000371 10.079063 38 H 4.579980 12.516280 9.271130 8.890943 11.457064 39 H 2.671917 14.649277 11.611386 11.068592 13.161923 40 H 2.675443 13.315251 11.382922 10.304633 11.070424 41 H 4.598915 10.896505 8.953194 7.887352 8.949803 42 H 10.904933 4.580619 3.836626 4.519504 6.150282 43 H 10.710535 5.131029 2.772043 4.501712 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222874 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537874 6.331837 4.959730 4.303583 0.000000 41 H 4.106035 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100297 8.496015 10.405550 8.899091 43 H 3.321997 6.072241 7.688366 9.799395 9.056398 41 42 43 41 H 0.000000 42 H 6.536897 0.000000 43 H 6.686829 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436355674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2373 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1716 221. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000000012 -0.000000055 2 9 -0.000000814 -0.000000215 0.000000386 3 9 -0.000000624 0.000000165 -0.000000052 4 8 -0.000000076 0.000000120 -0.000000110 5 1 -0.000000095 -0.000000031 0.000000030 6 7 -0.000000661 0.000000453 -0.000000486 7 7 -0.000000681 0.000000403 -0.000000377 8 7 -0.000000537 0.000000378 -0.000000401 9 7 0.000000234 -0.000000043 0.000000074 10 7 0.000001186 -0.000000407 0.000000349 11 6 -0.000000824 0.000000383 -0.000000463 12 6 -0.000000360 0.000000374 -0.000000426 13 6 -0.000000287 0.000000320 -0.000000360 14 6 -0.000000242 0.000000048 -0.000000144 15 6 -0.000000520 0.000000020 -0.000000005 16 6 -0.000000516 -0.000000088 0.000000190 17 6 -0.000000736 -0.000000101 0.000000273 18 6 -0.000000951 -0.000000146 0.000000315 19 6 -0.000000902 -0.000000035 0.000000143 20 6 -0.000000643 -0.000000011 -0.000000005 21 6 -0.000000101 0.000000111 0.000000010 22 6 0.000000187 -0.000000044 -0.000000028 23 6 0.000000635 -0.000000109 0.000000060 24 6 0.000000538 -0.000000082 0.000000010 25 6 0.000000663 -0.000000185 0.000000131 26 6 0.000000923 -0.000000199 0.000000169 27 6 0.000001071 -0.000000332 0.000000162 28 6 0.000000929 -0.000000275 0.000000254 29 6 0.000000688 -0.000000236 0.000000196 30 6 0.000000532 -0.000000161 0.000000188 31 6 0.000001066 -0.000000319 0.000000374 32 1 -0.000001015 0.000000472 -0.000000472 33 1 -0.000000218 0.000000351 -0.000000448 34 1 -0.000000407 -0.000000068 0.000000120 35 1 -0.000001060 -0.000000216 0.000000410 36 1 -0.000000207 0.000000042 -0.000000038 37 1 0.000000816 -0.000000105 0.000000045 38 1 0.000001031 -0.000000182 0.000000112 39 1 0.000001268 -0.000000294 0.000000225 40 1 0.000000568 -0.000000256 0.000000281 41 1 0.000000334 -0.000000161 0.000000176 42 1 -0.000000425 0.000000319 -0.000000358 43 1 -0.000000134 0.000000350 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000017 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= -8.64D-12 DEPred=-3.47D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.90410244D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501491D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08539 D3 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 0.00000 0.00000 0.00000 0.00000 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13986 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06459 -0.00000 0.00000 -0.00004 -0.00004 -3.06463 D80 0.07644 -0.00000 0.00000 -0.00004 -0.00004 0.07640 D81 0.08936 -0.00000 0.00000 -0.00004 -0.00004 0.08931 D82 -3.05280 -0.00000 0.00000 -0.00004 -0.00004 -3.05284 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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 0.000026 0.000004 NO Predicted change in Energy=-3.533624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185018 5.343645 7.723418 2 9 0 -0.334114 7.422706 1.451697 3 9 0 2.955958 10.171522 4.811724 4 8 0 2.720120 5.928160 5.038283 5 1 0 1.770438 5.750528 5.006994 6 7 0 5.167101 6.083880 1.617366 7 7 0 4.921045 8.146135 2.518988 8 7 0 4.750317 7.190796 3.460536 9 7 0 1.882934 7.714798 8.752392 10 7 0 -0.100247 9.168820 15.948856 11 6 0 5.168075 7.431327 1.436421 12 6 0 4.896396 5.971337 2.903402 13 6 0 4.418108 7.541570 4.817750 14 6 0 2.919273 7.320714 5.137350 15 6 0 2.016690 8.106828 4.121852 16 6 0 1.203528 7.406192 3.225190 17 6 0 0.442693 8.112279 2.303928 18 6 0 0.410093 9.510517 2.297115 19 6 0 1.250241 10.170816 3.163112 20 6 0 2.055327 9.499669 4.037472 21 6 0 2.567856 7.838286 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744938 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733938 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085442 6.428452 12.149890 27 6 0 0.734268 6.901976 13.404183 28 6 0 0.556932 8.277911 13.604454 29 6 0 0.736428 9.169573 12.537558 30 6 0 1.087127 8.685721 11.287550 31 6 0 0.194526 8.770004 14.897421 32 1 0 5.362267 7.900690 0.481602 33 1 0 4.796892 5.055716 3.467990 34 1 0 1.194184 6.323784 3.179583 35 1 0 -0.316574 10.017952 1.664573 36 1 0 2.580435 8.915162 6.605642 37 1 0 1.578748 4.609836 9.955991 38 1 0 1.225310 5.360692 12.018135 39 1 0 0.598290 6.214080 14.231564 40 1 0 0.599373 10.233989 12.694959 41 1 0 1.227933 9.367157 10.456082 42 1 0 4.677157 8.589134 4.958066 43 1 0 5.001281 6.923788 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835543 5.664209 5.639317 4.208876 4.810200 7 N 6.513516 5.411022 3.635987 4.013768 4.674980 8 N 5.307060 5.471806 3.732313 2.864478 3.653161 9 N 2.602385 7.635494 4.766102 4.205657 4.230723 10 N 9.354797 14.603808 11.592304 11.725909 11.615013 11 C 7.265217 5.502217 4.877991 4.607104 5.207496 12 C 5.565799 5.618910 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497486 17 C 6.330238 1.343591 4.104391 4.175374 3.827185 18 C 7.068094 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556578 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775664 6.658185 4.204382 2.869039 2.961244 23 C 1.694261 8.395146 6.632346 4.444831 4.353583 24 C 2.561577 8.533302 6.093214 4.903706 4.851043 25 C 3.994580 9.756607 7.090988 6.362629 6.286634 26 C 4.688233 10.837666 8.447371 7.314192 7.207618 27 C 6.066643 12.011433 9.458128 8.653335 8.538868 28 C 6.771053 12.215352 9.308769 9.142209 9.043040 29 C 6.317601 11.273594 8.100538 8.407194 8.334773 30 C 5.007782 10.017941 6.901917 7.023115 6.966180 31 C 8.195628 13.523394 10.550405 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624514 6.164706 33 H 5.001346 5.999609 5.600547 2.745899 3.465649 34 H 4.752775 2.555174 4.535727 2.437164 2.000031 35 H 8.050883 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427019 9.159383 7.700164 5.217715 5.082371 38 H 4.400673 10.878112 8.835813 7.160643 7.043099 39 H 6.755097 12.870710 10.485864 9.439297 9.310291 40 H 7.151640 11.626936 8.228170 9.036726 8.976504 41 H 4.957027 9.343438 5.957503 6.588313 6.562536 42 H 4.938737 6.226397 2.342625 3.304120 4.063138 43 H 3.917386 6.719472 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577337 14.374304 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683857 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504427 3.317529 2.957899 4.649030 12.061810 16 C 4.476998 3.855667 3.561108 5.577346 12.911172 17 C 5.187080 4.483641 4.554393 6.619288 13.696537 18 C 5.901950 4.717993 5.056896 6.860354 13.665549 19 C 5.868063 4.241348 4.606464 6.137782 12.895854 20 C 5.216097 3.514284 3.595375 5.044398 12.109378 21 C 5.781465 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479318 7.989641 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390761 26 C 11.301006 10.507928 9.461361 3.719365 4.831937 27 C 12.619364 11.728790 10.727916 4.859967 3.508612 28 C 13.029110 11.914294 11.030202 5.061412 2.592648 29 C 12.182076 10.905512 10.120237 4.214064 3.512404 30 C 10.813336 9.585289 8.770172 2.828963 4.834357 31 C 14.432659 13.264796 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275763 4.200815 3.671066 5.784937 13.146258 35 H 6.749063 5.627289 6.073853 7.770427 14.311134 36 H 6.292050 4.771855 4.192078 2.556544 9.723479 37 H 9.196834 8.887371 7.675359 3.343944 7.714777 38 H 11.146153 10.566502 9.434377 4.079138 5.631119 39 H 13.416743 12.633428 11.584833 5.824414 3.488199 40 H 12.680718 11.251061 10.571941 4.851566 3.494553 41 H 10.218603 8.838972 8.129046 2.462088 5.654553 42 H 4.204358 2.490950 2.050195 4.792603 11.998212 43 H 3.981588 3.228274 2.077853 4.570557 11.837343 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786508 2.563318 1.569671 0.000000 16 C 4.349477 3.974874 3.590000 2.570494 1.398616 17 C 4.852370 4.977797 4.738030 3.845556 2.404651 18 C 5.263289 5.746328 5.127819 4.377002 2.807340 19 C 5.082881 5.567541 4.436907 3.847904 2.401389 20 C 4.553318 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618480 5.694210 4.797865 5.767735 25 C 10.400501 9.042899 7.011555 6.164719 7.039643 26 C 11.508782 10.011486 8.130558 7.303067 8.254306 27 C 12.773652 11.333834 9.365180 8.560965 9.447643 28 C 13.039953 11.775557 9.625853 8.842439 9.595827 29 C 12.078752 10.970461 8.706354 7.933862 8.578613 30 C 10.736498 9.600643 7.366331 6.560867 7.248892 31 C 14.412730 13.183195 10.997612 10.236390 10.948652 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382667 4.179276 34 H 4.478512 3.729191 3.815794 2.793323 2.177989 35 H 6.068283 6.714525 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665772 7.911984 6.561902 5.689039 6.816005 38 H 11.480663 9.845208 8.172867 7.352306 8.397550 39 H 13.641126 12.118577 10.245640 9.450732 10.382709 40 H 12.469268 11.511264 9.158727 8.425352 8.946047 41 H 10.031273 9.057162 6.730585 5.944533 6.506384 42 H 3.739452 3.335052 1.088202 2.175130 2.830186 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669101 6.088616 5.470656 4.288918 23 C 6.442499 7.632140 8.228904 7.774989 6.664258 24 C 6.548167 7.632996 7.998592 7.380339 6.304191 25 C 7.851429 8.846643 9.090267 8.413627 7.413071 26 C 8.978875 10.009564 10.345646 9.736253 8.728366 27 C 10.202272 11.169849 11.413875 10.762485 9.809612 28 C 10.435857 11.302317 11.375271 10.634161 9.760380 29 C 9.489357 10.292295 10.251313 9.441755 8.608131 30 C 8.164092 9.024944 9.053540 8.260667 7.359590 31 C 11.794874 12.613099 12.623888 11.864688 11.042350 32 H 5.006686 5.250509 5.514676 5.408579 5.112416 33 H 4.300692 5.445794 6.360834 6.231848 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298224 8.491866 9.167377 8.784965 7.691974 38 H 9.027759 10.126675 10.601125 10.077170 9.028347 39 H 11.087278 12.078737 12.382770 11.772486 10.809143 40 H 9.901412 10.606589 10.424701 9.554252 8.809717 41 H 7.492115 8.285465 8.201107 7.337150 6.473075 42 H 4.058116 5.020211 5.112479 4.179394 2.924134 43 H 4.456111 5.696084 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546780 4.968493 3.758872 2.422725 30 C 5.106523 4.161946 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663704 5.293824 6.643466 7.240341 8.685824 34 H 3.877742 4.602082 6.253340 6.588731 7.958014 35 H 6.017131 7.071351 9.156694 8.892023 9.919588 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854337 2.718672 2.747686 2.166441 39 H 8.166392 6.883477 5.063477 4.656517 3.406753 40 H 6.950466 6.186650 5.913619 4.627111 3.406978 41 H 4.470591 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906508 6.124155 5.929362 7.120865 43 H 2.774187 3.498322 5.239629 5.405987 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514298 13.762591 13.980085 12.975151 11.647387 33 H 9.541208 10.892269 11.450227 10.754918 9.385351 34 H 8.971577 10.251257 10.625565 9.791821 8.445670 35 H 11.171036 12.191474 12.097583 10.956750 9.815646 36 H 6.257589 7.326760 7.313277 6.217131 4.919642 37 H 2.892042 4.225764 5.273534 5.307088 4.315968 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324139 9.472579 9.582960 8.562415 7.277363 43 H 7.728051 8.977303 9.336686 8.525129 7.200929 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012121 5.209477 3.830233 0.000000 35 H 13.301386 6.175067 7.350078 4.269019 0.000000 36 H 8.629440 6.802324 5.445444 4.513847 5.832921 37 H 6.606119 10.719551 7.255992 7.000372 10.079066 38 H 4.579980 12.516294 9.271149 8.890924 11.457039 39 H 2.671917 14.649287 11.611400 11.068578 13.161903 40 H 2.675443 13.315237 11.382910 10.304653 11.070458 41 H 4.598915 10.896490 8.953179 7.887376 8.949842 42 H 10.904929 4.580619 3.836627 4.519504 6.150282 43 H 10.710534 5.131028 2.772045 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615566 2.222868 0.000000 39 H 8.329432 4.670698 2.453710 0.000000 40 H 6.537866 6.331842 4.959730 4.303584 0.000000 41 H 4.106026 4.796380 4.300207 4.959094 2.481745 42 H 2.686455 7.100295 8.496038 10.405566 8.899066 43 H 3.321998 6.072240 7.688397 9.799417 9.056374 41 42 43 41 H 0.000000 42 H 6.536868 0.000000 43 H 6.686798 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436858584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3075. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2685 2474. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3338 226. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000000017 -0.000000028 2 9 -0.000000798 -0.000000214 0.000000372 3 9 -0.000000597 0.000000104 -0.000000094 4 8 -0.000000106 0.000000071 -0.000000102 5 1 -0.000000043 -0.000000010 0.000000036 6 7 -0.000000587 0.000000416 -0.000000485 7 7 -0.000000784 0.000000360 -0.000000443 8 7 -0.000000415 0.000000348 -0.000000386 9 7 0.000000299 -0.000000075 -0.000000001 10 7 0.000001187 -0.000000394 0.000000369 11 6 -0.000000798 0.000000483 -0.000000452 12 6 -0.000000476 0.000000393 -0.000000442 13 6 -0.000000340 0.000000267 -0.000000329 14 6 -0.000000225 0.000000190 -0.000000108 15 6 -0.000000464 -0.000000005 0.000000053 16 6 -0.000000551 -0.000000018 0.000000105 17 6 -0.000000770 -0.000000135 0.000000274 18 6 -0.000000894 -0.000000141 0.000000288 19 6 -0.000000884 -0.000000090 0.000000161 20 6 -0.000000704 0.000000041 0.000000083 21 6 -0.000000089 -0.000000002 -0.000000131 22 6 0.000000131 0.000000047 0.000000015 23 6 0.000000600 -0.000000075 0.000000016 24 6 0.000000496 -0.000000106 0.000000123 25 6 0.000000666 -0.000000150 0.000000145 26 6 0.000000943 -0.000000203 0.000000111 27 6 0.000001070 -0.000000244 0.000000242 28 6 0.000000947 -0.000000308 0.000000227 29 6 0.000000651 -0.000000232 0.000000247 30 6 0.000000543 -0.000000233 0.000000156 31 6 0.000001054 -0.000000343 0.000000345 32 1 -0.000001009 0.000000468 -0.000000487 33 1 -0.000000227 0.000000363 -0.000000420 34 1 -0.000000426 -0.000000047 0.000000138 35 1 -0.000001091 -0.000000229 0.000000425 36 1 -0.000000200 0.000000065 -0.000000048 37 1 0.000000811 -0.000000131 0.000000052 38 1 0.000001043 -0.000000187 0.000000112 39 1 0.000001274 -0.000000287 0.000000223 40 1 0.000000560 -0.000000271 0.000000280 41 1 0.000000322 -0.000000160 0.000000162 42 1 -0.000000400 0.000000330 -0.000000375 43 1 -0.000000134 0.000000360 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000016 Search for a local minimum. Step number 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= 2.27D-11 DEPred=-3.53D-12 R=-6.43D+00 Trust test=-6.43D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.29933020D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501493D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 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2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 -0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06463 0.00000 0.00000 0.00004 0.00004 -3.06460 D80 0.07640 0.00000 0.00000 0.00004 0.00004 0.07643 D81 0.08931 0.00000 0.00000 0.00004 0.00004 0.08935 D82 -3.05284 0.00000 0.00000 0.00004 0.00004 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.718867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185010 5.343645 7.723416 2 9 0 -0.334116 7.422727 1.451699 3 9 0 2.955974 10.171520 4.811726 4 8 0 2.720114 5.928160 5.038281 5 1 0 1.770431 5.750532 5.006992 6 7 0 5.167098 6.083868 1.617366 7 7 0 4.921046 8.146124 2.518987 8 7 0 4.750317 7.190786 3.460536 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100251 9.168818 15.948855 11 6 0 5.168075 7.431315 1.436420 12 6 0 4.896393 5.971327 2.903402 13 6 0 4.418109 7.541562 4.817749 14 6 0 2.919273 7.320713 5.137349 15 6 0 2.016694 8.106833 4.121853 16 6 0 1.203527 7.406202 3.225190 17 6 0 0.442695 8.112294 2.303930 18 6 0 0.410102 9.510532 2.297120 19 6 0 1.250254 10.170825 3.163117 20 6 0 2.055337 9.499673 4.037475 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204847 7.114839 7.599078 23 6 0 1.744930 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085481 6.428455 12.149898 27 6 0 0.734306 6.901979 13.404192 28 6 0 0.556929 8.277910 13.604453 29 6 0 0.736388 9.169569 12.537548 30 6 0 1.087088 8.685718 11.287541 31 6 0 0.194523 8.770003 14.897420 32 1 0 5.362267 7.900677 0.481600 33 1 0 4.796888 5.055706 3.467992 34 1 0 1.194177 6.323794 3.179582 35 1 0 -0.316565 10.017972 1.664580 36 1 0 2.580442 8.915161 6.605642 37 1 0 1.578733 4.609837 9.955988 38 1 0 1.225382 5.360699 12.018151 39 1 0 0.598358 6.214085 14.231580 40 1 0 0.599302 10.233983 12.694942 41 1 0 1.227865 9.367151 10.456065 42 1 0 4.677163 8.589125 4.958066 43 1 0 5.001279 6.923777 5.505823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835542 5.664217 5.639318 4.208876 4.810200 7 N 6.513515 5.411020 3.635986 4.013766 4.674977 8 N 5.307060 5.471808 3.732313 2.864477 3.653160 9 N 2.602385 7.635492 4.766103 4.205658 4.230722 10 N 9.354796 14.603803 11.592306 11.725909 11.615012 11 C 7.265216 5.502219 4.877992 4.607102 5.207494 12 C 5.565799 5.618917 5.004852 3.048895 3.774318 13 C 4.273228 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044947 2.347316 3.638015 2.787820 2.497487 17 C 6.330238 1.343591 4.104391 4.175375 3.827186 18 C 7.068093 2.372241 3.638903 5.067890 4.830270 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395146 6.632347 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994579 9.756605 7.090989 6.362629 6.286633 26 C 4.688232 10.837680 8.447369 7.314193 7.207624 27 C 6.066643 12.011444 9.458127 8.653335 8.538873 28 C 6.771052 12.215348 9.308771 9.142209 9.043039 29 C 6.317600 11.273575 8.100543 8.407194 8.334767 30 C 5.007781 10.017922 6.901921 7.023115 6.966173 31 C 8.195627 13.523389 10.550407 10.566802 10.460462 32 H 8.311274 5.798130 5.449493 5.624512 6.164704 33 H 5.001345 5.999619 5.600548 2.745901 3.465652 34 H 4.752775 2.555174 4.535727 2.437165 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159381 7.700165 5.217716 5.082370 38 H 4.400673 10.878139 8.835808 7.160644 7.043110 39 H 6.755096 12.870730 10.485861 9.439298 9.310299 40 H 7.151639 11.626906 8.228177 9.036726 8.976494 41 H 4.957026 9.343404 5.957510 6.588312 6.562523 42 H 4.938738 6.226397 2.342623 3.304120 4.063138 43 H 3.917386 6.719473 3.900369 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374307 13.542479 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536568 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122915 14 C 4.355776 3.397679 2.486223 3.781247 11.376365 15 C 4.504430 3.317528 2.957901 4.649028 12.061809 16 C 4.477004 3.855666 3.561111 5.577345 12.911169 17 C 5.187087 4.483640 4.554396 6.619286 13.696533 18 C 5.901958 4.717993 5.056899 6.860352 13.665545 19 C 5.868070 4.241349 4.606467 6.137780 12.895852 20 C 5.216101 3.514284 3.595377 5.044397 12.109377 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479317 7.989640 6.829188 2.306809 7.773880 24 C 8.883822 8.036628 7.014008 1.343305 6.862383 25 C 10.305275 9.342757 8.376038 2.437985 5.390760 26 C 11.300999 10.507921 9.461353 3.719364 4.831937 27 C 12.619359 11.728784 10.727910 4.859966 3.508612 28 C 13.029111 11.914296 11.030204 5.061412 2.592648 29 C 12.182082 10.905521 10.120245 4.214065 3.512404 30 C 10.813343 9.585298 8.770181 2.828965 4.834357 31 C 14.432660 13.264799 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452454 33 H 2.149183 3.235229 2.135601 6.594449 14.023965 34 H 4.275768 4.200813 3.671068 5.784935 13.146255 35 H 6.749071 5.627290 6.073856 7.770423 14.311128 36 H 6.292051 4.771855 4.192078 2.556544 9.723481 37 H 9.196833 8.887371 7.675359 3.343944 7.714775 38 H 11.146140 10.566487 9.434361 4.079136 5.631120 39 H 13.416733 12.633418 11.584822 5.824413 3.488199 40 H 12.680730 11.251076 10.571955 4.851568 3.494553 41 H 10.218616 8.838988 8.129063 2.462091 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998215 43 H 3.981588 3.228275 2.077853 4.570557 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786512 2.563318 1.569671 0.000000 16 C 4.349479 3.974880 3.590001 2.570494 1.398616 17 C 4.852372 4.977804 4.738031 3.845556 2.404651 18 C 5.263293 5.746334 5.127820 4.377002 2.807340 19 C 5.082885 5.567546 4.436907 3.847903 2.401389 20 C 4.553320 4.669790 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431181 22 C 6.845380 5.531854 3.580002 2.571556 3.620849 23 C 8.840185 7.194197 5.649269 4.742800 5.854505 24 C 9.038708 7.618480 5.694210 4.797865 5.767734 25 C 10.400502 9.042898 7.011556 6.164720 7.039642 26 C 11.508776 10.011479 8.130549 7.303065 8.254309 27 C 12.773647 11.333828 9.365173 8.560964 9.447645 28 C 13.039954 11.775557 9.625855 8.842440 9.595826 29 C 12.078759 10.970468 8.706364 7.933864 8.578608 30 C 10.736506 9.600651 7.366342 6.560869 7.248886 31 C 14.412732 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179281 34 H 4.478513 3.729197 3.815795 2.793323 2.177989 35 H 6.068288 6.714532 6.204210 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672156 37 H 9.665772 7.911983 6.561902 5.689040 6.816004 38 H 11.480649 9.845193 8.172849 7.352303 8.397556 39 H 13.641117 12.118566 10.245628 9.450730 10.382714 40 H 12.469280 11.511276 9.158744 8.425356 8.946039 41 H 10.031287 9.057176 6.730605 5.944536 6.506373 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993621 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442499 7.632140 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998590 7.380338 6.304190 25 C 7.851428 8.846641 9.090264 8.413625 7.413070 26 C 8.978883 10.009574 10.345655 9.736258 8.728368 27 C 10.202278 11.169857 11.413882 10.762489 9.809614 28 C 10.435854 11.302314 11.375267 10.634159 9.760379 29 C 9.489346 10.292280 10.251297 9.441745 8.608127 30 C 8.164081 9.024928 9.053524 8.260656 7.359585 31 C 11.794872 12.613095 12.623884 11.864685 11.042349 32 H 5.006687 5.250510 5.514679 5.408582 5.112418 33 H 4.300700 5.445802 6.360841 6.231854 5.252547 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870245 4.860886 3.898343 2.685680 37 H 7.298223 8.491865 9.167375 8.784963 7.691973 38 H 9.027775 10.126696 10.601144 10.077181 9.028351 39 H 11.087289 12.078753 12.382784 11.772495 10.809147 40 H 9.901395 10.606565 10.424677 9.554236 8.809710 41 H 7.492093 8.285437 8.201078 7.337131 6.473065 42 H 4.058116 5.020211 5.112479 4.179393 2.924134 43 H 4.456113 5.696085 6.169764 5.486510 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878572 10.032360 11.374395 33 H 4.663705 5.293825 6.643465 7.240340 8.685823 34 H 3.877741 4.602081 6.253339 6.588730 7.958013 35 H 6.017129 7.071349 9.156692 8.892020 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470596 3.766932 4.062397 2.666906 2.147770 42 H 2.704139 3.906509 6.124156 5.929362 7.120866 43 H 2.774187 3.498322 5.239629 5.405987 6.718521 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514292 13.762587 13.980087 12.975158 11.647394 33 H 9.541199 10.892262 11.450227 10.754924 9.385358 34 H 8.971585 10.251264 10.625562 9.791809 8.445658 35 H 11.171046 12.191482 12.097577 10.956730 9.815626 36 H 6.257586 7.326759 7.313278 6.217135 4.919647 37 H 2.892043 4.225764 5.273532 5.307085 4.315965 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324129 9.472572 9.582963 8.562428 7.277377 43 H 7.728037 8.977292 9.336687 8.525142 7.200944 31 32 33 34 35 31 C 0.000000 32 H 15.338748 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012118 5.209476 3.830242 0.000000 35 H 13.301380 6.175072 7.350086 4.269018 0.000000 36 H 8.629442 6.802325 5.445445 4.513845 5.832919 37 H 6.606117 10.719551 7.255991 7.000371 10.079063 38 H 4.579980 12.516282 9.271133 8.890940 11.457060 39 H 2.671917 14.649278 11.611388 11.068590 13.161920 40 H 2.675443 13.315250 11.382921 10.304636 11.070427 41 H 4.598915 10.896503 8.953192 7.887354 8.949807 42 H 10.904932 4.580619 3.836626 4.519504 6.150282 43 H 10.710535 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222874 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537873 6.331838 4.959730 4.303584 0.000000 41 H 4.106034 4.796376 4.300207 4.959094 2.481745 42 H 2.686456 7.100297 8.496018 10.405553 8.899088 43 H 3.321997 6.072241 7.688370 9.799399 9.056396 41 42 43 41 H 0.000000 42 H 6.536893 0.000000 43 H 6.686825 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436351141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1716 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2367 1845. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000369 -0.000000010 -0.000000050 2 9 -0.000000815 -0.000000219 0.000000381 3 9 -0.000000603 0.000000178 -0.000000036 4 8 -0.000000071 0.000000117 -0.000000113 5 1 -0.000000097 -0.000000029 0.000000032 6 7 -0.000000656 0.000000455 -0.000000489 7 7 -0.000000687 0.000000399 -0.000000373 8 7 -0.000000529 0.000000389 -0.000000411 9 7 0.000000237 -0.000000038 0.000000077 10 7 0.000001185 -0.000000404 0.000000356 11 6 -0.000000823 0.000000383 -0.000000458 12 6 -0.000000367 0.000000369 -0.000000426 13 6 -0.000000293 0.000000319 -0.000000363 14 6 -0.000000245 0.000000059 -0.000000144 15 6 -0.000000508 0.000000011 -0.000000000 16 6 -0.000000518 -0.000000086 0.000000182 17 6 -0.000000740 -0.000000099 0.000000279 18 6 -0.000000951 -0.000000143 0.000000307 19 6 -0.000000897 -0.000000043 0.000000151 20 6 -0.000000666 -0.000000019 -0.000000017 21 6 -0.000000096 0.000000100 -0.000000005 22 6 0.000000180 -0.000000044 -0.000000024 23 6 0.000000633 -0.000000102 0.000000061 24 6 0.000000540 -0.000000104 0.000000014 25 6 0.000000660 -0.000000187 0.000000134 26 6 0.000000919 -0.000000203 0.000000180 27 6 0.000001061 -0.000000290 0.000000170 28 6 0.000000925 -0.000000272 0.000000270 29 6 0.000000685 -0.000000256 0.000000233 30 6 0.000000532 -0.000000151 0.000000195 31 6 0.000001081 -0.000000344 0.000000310 32 1 -0.000001015 0.000000472 -0.000000473 33 1 -0.000000219 0.000000352 -0.000000447 34 1 -0.000000408 -0.000000068 0.000000122 35 1 -0.000001062 -0.000000216 0.000000410 36 1 -0.000000207 0.000000049 -0.000000036 37 1 0.000000817 -0.000000098 0.000000040 38 1 0.000001030 -0.000000182 0.000000108 39 1 0.000001268 -0.000000292 0.000000215 40 1 0.000000571 -0.000000263 0.000000275 41 1 0.000000337 -0.000000160 0.000000171 42 1 -0.000000426 0.000000319 -0.000000359 43 1 -0.000000132 0.000000350 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 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= 1.27D-11 DEPred=-2.72D-12 R=-4.68D+00 Trust test=-4.68D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.43804173D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501491D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 -0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00001 0.00001 3.13073 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 -0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 -0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 -0.00000 0.00000 0.00000 0.00000 1.13677 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09504 0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 -0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13986 D60 -0.06341 -0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06460 -0.00000 0.00000 -0.00006 -0.00006 -3.06465 D80 0.07643 -0.00000 0.00000 -0.00005 -0.00005 0.07638 D81 0.08935 -0.00000 0.00000 -0.00006 -0.00006 0.08929 D82 -3.05280 -0.00000 0.00000 -0.00006 -0.00006 -3.05286 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00001 -0.00001 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00001 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 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=-6.254038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185024 5.343645 7.723420 2 9 0 -0.334115 7.422696 1.451699 3 9 0 2.955951 10.171522 4.811723 4 8 0 2.720125 5.928160 5.038285 5 1 0 1.770444 5.750525 5.006995 6 7 0 5.167103 6.083886 1.617365 7 7 0 4.921044 8.146140 2.518987 8 7 0 4.750318 7.190801 3.460536 9 7 0 1.882935 7.714797 8.752392 10 7 0 -0.100247 9.168822 15.948855 11 6 0 5.168074 7.431333 1.436420 12 6 0 4.896398 5.971343 2.903401 13 6 0 4.418109 7.541574 4.817749 14 6 0 2.919274 7.320714 5.137350 15 6 0 2.016689 8.106826 4.121852 16 6 0 1.203529 7.406187 3.225191 17 6 0 0.442691 8.112271 2.303929 18 6 0 0.410087 9.510509 2.297115 19 6 0 1.250233 10.170810 3.163111 20 6 0 2.055322 9.499666 4.037471 21 6 0 2.567856 7.838286 6.474457 22 6 0 2.204850 7.114839 7.599080 23 6 0 1.744942 5.491775 9.352807 24 6 0 1.633886 6.832181 9.733938 25 6 0 1.264459 7.311063 11.075806 26 6 0 1.085421 6.428450 12.149885 27 6 0 0.734247 6.901975 13.404178 28 6 0 0.556932 8.277912 13.604454 29 6 0 0.736450 9.169575 12.537563 30 6 0 1.087149 8.685723 11.287555 31 6 0 0.194526 8.770006 14.897421 32 1 0 5.362264 7.900697 0.481601 33 1 0 4.796897 5.055721 3.467989 34 1 0 1.194187 6.323779 3.179584 35 1 0 -0.316582 10.017942 1.664573 36 1 0 2.580433 8.915162 6.605642 37 1 0 1.578755 4.609836 9.955992 38 1 0 1.225269 5.360688 12.018127 39 1 0 0.598251 6.214077 14.231555 40 1 0 0.599411 10.233994 12.694967 41 1 0 1.227971 9.367160 10.456090 42 1 0 4.677155 8.589139 4.958066 43 1 0 5.001284 6.923794 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664208 5.639316 4.208877 4.810199 7 N 6.513517 5.411023 3.635987 4.013769 4.674980 8 N 5.307061 5.471805 3.732313 2.864479 3.653161 9 N 2.602385 7.635493 4.766102 4.205657 4.230723 10 N 9.354797 14.603808 11.592302 11.725909 11.615014 11 C 7.265218 5.502216 4.877991 4.607105 5.207496 12 C 5.565801 5.618908 5.004851 3.048895 3.774316 13 C 4.273229 5.824779 3.009081 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466020 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175374 3.827184 18 C 7.068093 2.372241 3.638903 5.067890 4.830269 19 C 6.706100 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815690 2.891244 2.394652 2.673585 22 C 1.775664 6.658184 4.204382 2.869039 2.961244 23 C 1.694261 8.395144 6.632346 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994580 9.756605 7.090988 6.362629 6.286634 26 C 4.688233 10.837656 8.447372 7.314192 7.207615 27 C 6.066644 12.011424 9.458129 8.653335 8.538865 28 C 6.771054 12.215351 9.308768 9.142209 9.043041 29 C 6.317601 11.273601 8.100536 8.407194 8.334776 30 C 5.007782 10.017949 6.901914 7.023116 6.966184 31 C 8.195629 13.523393 10.550404 10.566802 10.460464 32 H 8.311276 5.798130 5.449491 5.624515 6.164707 33 H 5.001347 5.999606 5.600547 2.745899 3.465648 34 H 4.752774 2.555174 4.535727 2.437164 2.000030 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106159 2.222071 3.376138 3.636851 37 H 2.427018 9.159381 7.700164 5.217715 5.082370 38 H 4.400674 10.878095 8.835816 7.160644 7.043093 39 H 6.755097 12.870695 10.485865 9.439297 9.310286 40 H 7.151641 11.626949 8.228166 9.036726 8.976509 41 H 4.957027 9.343454 5.957499 6.588313 6.562543 42 H 4.938738 6.226397 2.342626 3.304120 4.063138 43 H 3.917388 6.719471 3.900372 2.532501 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577337 14.374303 13.542477 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536565 12 C 1.319029 2.208648 1.348635 6.806709 14.330883 13 C 3.595596 2.429558 1.440637 4.683858 12.122912 14 C 4.355775 3.397681 2.486223 3.781247 11.376364 15 C 4.504426 3.317529 2.957899 4.649029 12.061810 16 C 4.476997 3.855668 3.561108 5.577346 12.911172 17 C 5.187078 4.483641 4.554393 6.619287 13.696536 18 C 5.901949 4.717993 5.056895 6.860354 13.665548 19 C 5.868062 4.241348 4.606464 6.137782 12.895853 20 C 5.216095 3.514284 3.595374 5.044398 12.109377 21 C 5.781465 4.612808 3.777048 2.381881 9.932438 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773882 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342757 8.376038 2.437984 5.390761 26 C 11.301011 10.507933 9.461366 3.719365 4.831937 27 C 12.619368 11.728794 10.727920 4.859967 3.508612 28 C 13.029111 11.914294 11.030202 5.061411 2.592648 29 C 12.182073 10.905508 10.120233 4.214063 3.512404 30 C 10.813333 9.585285 8.770168 2.828962 4.834357 31 C 14.432659 13.264795 12.411747 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452451 33 H 2.149183 3.235229 2.135601 6.594450 14.023967 34 H 4.275761 4.200815 3.671066 5.784936 13.146258 35 H 6.749061 5.627290 6.073852 7.770426 14.311133 36 H 6.292050 4.771855 4.192077 2.556544 9.723478 37 H 9.196835 8.887372 7.675360 3.343945 7.714778 38 H 11.146162 10.566511 9.434387 4.079140 5.631119 39 H 13.416749 12.633434 11.584840 5.824415 3.488199 40 H 12.680713 11.251053 10.571933 4.851565 3.494553 41 H 10.218597 8.838964 8.129038 2.462086 5.654553 42 H 4.204358 2.490950 2.050195 4.792603 11.998210 43 H 3.981588 3.228274 2.077853 4.570558 11.837344 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786507 2.563318 1.569671 0.000000 16 C 4.349477 3.974873 3.590000 2.570494 1.398616 17 C 4.852369 4.977795 4.738030 3.845556 2.404651 18 C 5.263288 5.746326 5.127820 4.377002 2.807340 19 C 5.082880 5.567539 4.436907 3.847904 2.401389 20 C 4.553317 4.669786 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531854 3.580002 2.571556 3.620850 23 C 8.840187 7.194199 5.649270 4.742800 5.854505 24 C 9.038709 7.618482 5.694211 4.797865 5.767735 25 C 10.400502 9.042900 7.011556 6.164719 7.039642 26 C 11.508787 10.011492 8.130564 7.303068 8.254303 27 C 12.773656 11.333839 9.365185 8.560966 9.447640 28 C 13.039953 11.775558 9.625853 8.842439 9.595827 29 C 12.078748 10.970457 8.706349 7.933861 8.578615 30 C 10.736494 9.600640 7.366326 6.560866 7.248894 31 C 14.412729 13.183195 10.997612 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289668 4.948413 33 H 3.147790 1.080289 2.853910 3.382666 4.179274 34 H 4.478513 3.729190 3.815794 2.793322 2.177989 35 H 6.068282 6.714523 6.204209 5.459485 3.890339 36 H 5.968122 5.266531 2.908669 2.193845 2.672157 37 H 9.665773 7.911985 6.561902 5.689039 6.816004 38 H 11.480671 9.845218 8.172878 7.352309 8.397545 39 H 13.641132 12.118584 10.245648 9.450733 10.382705 40 H 12.469261 11.511258 9.158719 8.425351 8.946050 41 H 10.031266 9.057155 6.730574 5.944531 6.506389 42 H 3.739452 3.335052 1.088202 2.175130 2.830187 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550469 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669100 6.088615 5.470656 4.288918 23 C 6.442498 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632995 7.998591 7.380338 6.304190 25 C 7.851428 8.846642 9.090265 8.413626 7.413070 26 C 8.978869 10.009556 10.345638 9.736248 8.728364 27 C 10.202267 11.169842 11.413868 10.762480 9.809610 28 C 10.435856 11.302316 11.375270 10.634160 9.760380 29 C 9.489361 10.292301 10.251318 9.441757 8.608132 30 C 8.164097 9.024950 9.053546 8.260670 7.359591 31 C 11.794874 12.613098 12.623887 11.864687 11.042349 32 H 5.006686 5.250509 5.514675 5.408578 5.112415 33 H 4.300690 5.445791 6.360832 6.231847 5.252542 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860889 3.898346 2.685682 37 H 7.298223 8.491865 9.167376 8.784964 7.691973 38 H 9.027750 10.126662 10.601113 10.077162 9.028344 39 H 11.087270 12.078726 12.382759 11.772479 10.809140 40 H 9.901420 10.606599 10.424711 9.554257 8.809719 41 H 7.492124 8.285478 8.201119 7.337158 6.473078 42 H 4.058116 5.020212 5.112479 4.179394 2.924135 43 H 4.456111 5.696083 6.169763 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472066 5.546779 4.968494 3.758872 2.422725 30 C 5.106522 4.161945 3.791734 2.479570 1.402130 31 C 8.800405 7.748985 6.625204 5.699867 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663704 5.293825 6.643468 7.240343 8.685826 34 H 3.877742 4.602082 6.253338 6.588730 7.958014 35 H 6.017131 7.071351 9.156692 8.892021 9.919586 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849979 3.496008 1.081327 2.234092 2.940985 38 H 6.218787 4.854338 2.718671 2.747686 2.166441 39 H 8.166393 6.883478 5.063477 4.656518 3.406753 40 H 6.950464 6.186649 5.913620 4.627111 3.406978 41 H 4.470588 3.766929 4.062401 2.666906 2.147770 42 H 2.704138 3.906508 6.124156 5.929362 7.120865 43 H 2.774187 3.498323 5.239631 5.405989 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514302 13.762594 13.980085 12.975147 11.647383 33 H 9.541214 10.892274 11.450228 10.754915 9.385349 34 H 8.971571 10.251252 10.625565 9.791825 8.445675 35 H 11.171026 12.191465 12.097581 10.956756 9.815653 36 H 6.257590 7.326761 7.313277 6.217129 4.919640 37 H 2.892041 4.225764 5.273535 5.307090 4.315970 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324145 9.472585 9.582960 8.562408 7.277356 43 H 7.728060 8.977311 9.336687 8.525123 7.200923 31 32 33 34 35 31 C 0.000000 32 H 15.338745 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012121 5.209477 3.830231 0.000000 35 H 13.301385 6.175066 7.350076 4.269019 0.000000 36 H 8.629440 6.802323 5.445444 4.513847 5.832922 37 H 6.606120 10.719552 7.255993 7.000371 10.079065 38 H 4.579980 12.516302 9.271159 8.890913 11.457024 39 H 2.671917 14.649292 11.611407 11.068570 13.161890 40 H 2.675443 13.315230 11.382905 10.304661 11.070470 41 H 4.598915 10.896483 8.953173 7.887386 8.949857 42 H 10.904928 4.580618 3.836627 4.519504 6.150283 43 H 10.710534 5.131028 2.772045 4.501709 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615569 2.222865 0.000000 39 H 8.329434 4.670698 2.453710 0.000000 40 H 6.537863 6.331844 4.959730 4.303584 0.000000 41 H 4.106021 4.796382 4.300207 4.959094 2.481745 42 H 2.686455 7.100296 8.496050 10.405575 8.899055 43 H 3.321998 6.072241 7.688413 9.799429 9.056363 41 42 43 41 H 0.000000 42 H 6.536854 0.000000 43 H 6.686784 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437115551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000048 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2344 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000421 -0.000000011 -0.000000021 2 9 -0.000000798 -0.000000214 0.000000369 3 9 -0.000000635 0.000000057 -0.000000137 4 8 -0.000000108 0.000000056 -0.000000104 5 1 -0.000000036 -0.000000003 0.000000036 6 7 -0.000000577 0.000000397 -0.000000467 7 7 -0.000000801 0.000000365 -0.000000458 8 7 -0.000000394 0.000000319 -0.000000388 9 7 0.000000307 -0.000000091 -0.000000004 10 7 0.000001185 -0.000000389 0.000000378 11 6 -0.000000794 0.000000511 -0.000000456 12 6 -0.000000495 0.000000395 -0.000000448 13 6 -0.000000343 0.000000263 -0.000000317 14 6 -0.000000225 0.000000201 -0.000000083 15 6 -0.000000445 0.000000034 0.000000075 16 6 -0.000000569 -0.000000022 0.000000078 17 6 -0.000000789 -0.000000184 0.000000258 18 6 -0.000000889 -0.000000130 0.000000275 19 6 -0.000000837 -0.000000097 0.000000213 20 6 -0.000000679 0.000000099 0.000000117 21 6 -0.000000091 -0.000000020 -0.000000143 22 6 0.000000127 0.000000057 0.000000012 23 6 0.000000595 -0.000000056 0.000000001 24 6 0.000000486 -0.000000106 0.000000151 25 6 0.000000670 -0.000000138 0.000000134 26 6 0.000000951 -0.000000203 0.000000092 27 6 0.000001072 -0.000000233 0.000000259 28 6 0.000000951 -0.000000313 0.000000217 29 6 0.000000645 -0.000000230 0.000000242 30 6 0.000000543 -0.000000252 0.000000151 31 6 0.000001050 -0.000000345 0.000000349 32 1 -0.000001008 0.000000468 -0.000000493 33 1 -0.000000228 0.000000373 -0.000000420 34 1 -0.000000429 -0.000000050 0.000000140 35 1 -0.000001112 -0.000000222 0.000000414 36 1 -0.000000197 0.000000065 -0.000000055 37 1 0.000000810 -0.000000135 0.000000053 38 1 0.000001048 -0.000000189 0.000000113 39 1 0.000001277 -0.000000288 0.000000225 40 1 0.000000557 -0.000000274 0.000000279 41 1 0.000000317 -0.000000163 0.000000162 42 1 -0.000000398 0.000000334 -0.000000379 43 1 -0.000000136 0.000000363 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000024 Search for a local minimum. Step number 141 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -3.14D-11 DEPred=-6.25D-12 R= 5.02D+00 Trust test= 5.02D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.46367631D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501494D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 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2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 -0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00001 -0.00001 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85435 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 -0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D78 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06465 0.00000 0.00000 0.00006 0.00006 -3.06459 D80 0.07638 0.00000 0.00000 0.00006 0.00006 0.07644 D81 0.08929 0.00000 0.00000 0.00007 0.00007 0.08936 D82 -3.05286 0.00000 0.00000 0.00007 0.00007 -3.05280 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.413463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185008 5.343645 7.723416 2 9 0 -0.334117 7.422731 1.451700 3 9 0 2.955978 10.171520 4.811727 4 8 0 2.720113 5.928160 5.038281 5 1 0 1.770430 5.750533 5.006992 6 7 0 5.167098 6.083865 1.617366 7 7 0 4.921046 8.146122 2.518986 8 7 0 4.750317 7.190784 3.460535 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100252 9.168817 15.948855 11 6 0 5.168074 7.431312 1.436419 12 6 0 4.896393 5.971325 2.903402 13 6 0 4.418110 7.541561 4.817749 14 6 0 2.919273 7.320712 5.137349 15 6 0 2.016695 8.106834 4.121854 16 6 0 1.203527 7.406205 3.225191 17 6 0 0.442695 8.112298 2.303931 18 6 0 0.410104 9.510536 2.297122 19 6 0 1.250256 10.170828 3.163119 20 6 0 2.055340 9.499674 4.037476 21 6 0 2.567859 7.838284 6.474456 22 6 0 2.204847 7.114839 7.599078 23 6 0 1.744928 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733936 25 6 0 1.264457 7.311063 11.075805 26 6 0 1.085489 6.428456 12.149900 27 6 0 0.734314 6.901979 13.404193 28 6 0 0.556929 8.277909 13.604452 29 6 0 0.736378 9.169568 12.537546 30 6 0 1.087079 8.685717 11.287538 31 6 0 0.194521 8.770003 14.897420 32 1 0 5.362267 7.900674 0.481600 33 1 0 4.796888 5.055704 3.467992 34 1 0 1.194175 6.323797 3.179583 35 1 0 -0.316563 10.017977 1.664583 36 1 0 2.580445 8.915161 6.605643 37 1 0 1.578729 4.609837 9.955987 38 1 0 1.225398 5.360700 12.018154 39 1 0 0.598374 6.214087 14.231583 40 1 0 0.599285 10.233981 12.694938 41 1 0 1.227850 9.367150 10.456061 42 1 0 4.677165 8.589123 4.958065 43 1 0 5.001280 6.923775 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071281 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457070 4.581351 0.966658 0.000000 6 N 6.835542 5.664219 5.639319 4.208876 4.810200 7 N 6.513515 5.411020 3.635986 4.013765 4.674976 8 N 5.307060 5.471809 3.732313 2.864477 3.653160 9 N 2.602385 7.635491 4.766103 4.205658 4.230722 10 N 9.354796 14.603801 11.592307 11.725909 11.615011 11 C 7.265216 5.502219 4.877992 4.607102 5.207494 12 C 5.565799 5.618919 5.004853 3.048895 3.774318 13 C 4.273228 5.824781 3.009078 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638014 2.787821 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827186 18 C 7.068093 2.372241 3.638903 5.067891 4.830270 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815688 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395145 6.632347 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994579 9.756603 7.090989 6.362630 6.286633 26 C 4.688232 10.837682 8.447369 7.314193 7.207625 27 C 6.066643 12.011446 9.458127 8.653336 8.538873 28 C 6.771052 12.215346 9.308771 9.142209 9.043039 29 C 6.317600 11.273570 8.100544 8.407194 8.334765 30 C 5.007781 10.017916 6.901922 7.023115 6.966171 31 C 8.195627 13.523387 10.550408 10.566803 10.460462 32 H 8.311274 5.798130 5.449493 5.624512 6.164704 33 H 5.001345 5.999622 5.600548 2.745902 3.465653 34 H 4.752775 2.555174 4.535727 2.437165 2.000032 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106156 2.222071 3.376138 3.636850 37 H 2.427019 9.159380 7.700165 5.217716 5.082370 38 H 4.400673 10.878144 8.835807 7.160644 7.043112 39 H 6.755097 12.870734 10.485861 9.439298 9.310300 40 H 7.151639 11.626898 8.228178 9.036726 8.976492 41 H 4.957025 9.343395 5.957512 6.588312 6.562520 42 H 4.938738 6.226397 2.342623 3.304120 4.063138 43 H 3.917386 6.719474 3.900368 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577339 14.374308 13.542480 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536569 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122915 14 C 4.355776 3.397679 2.486223 3.781247 11.376365 15 C 4.504432 3.317527 2.957901 4.649028 12.061809 16 C 4.477006 3.855665 3.561111 5.577344 12.911168 17 C 5.187089 4.483639 4.554396 6.619285 13.696531 18 C 5.901961 4.717993 5.056900 6.860351 13.665542 19 C 5.868072 4.241349 4.606467 6.137779 12.895850 20 C 5.216102 3.514284 3.595377 5.044396 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754163 5.852232 4.859292 1.339294 8.902308 23 C 8.479317 7.989640 6.829189 2.306809 7.773880 24 C 8.883822 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342758 8.376038 2.437985 5.390760 26 C 11.300998 10.507920 9.461351 3.719363 4.831938 27 C 12.619358 11.728783 10.727909 4.859966 3.508612 28 C 13.029111 11.914297 11.030204 5.061412 2.592648 29 C 12.182084 10.905523 10.120247 4.214065 3.512404 30 C 10.813345 9.585300 8.770183 2.828965 4.834357 31 C 14.432661 13.264799 12.411750 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452455 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275770 4.200813 3.671069 5.784935 13.146254 35 H 6.749074 5.627291 6.073857 7.770422 14.311124 36 H 6.292052 4.771855 4.192078 2.556544 9.723481 37 H 9.196833 8.887372 7.675360 3.343944 7.714774 38 H 11.146137 10.566484 9.434358 4.079135 5.631120 39 H 13.416732 12.633416 11.584820 5.824413 3.488199 40 H 12.680733 11.251079 10.571958 4.851569 3.494553 41 H 10.218619 8.838992 8.129067 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792605 11.998217 43 H 3.981587 3.228275 2.077853 4.570557 11.837346 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548363 0.000000 15 C 4.195126 3.786513 2.563318 1.569671 0.000000 16 C 4.349479 3.974882 3.590001 2.570495 1.398616 17 C 4.852373 4.977806 4.738032 3.845556 2.404651 18 C 5.263294 5.746336 5.127820 4.377002 2.807340 19 C 5.082886 5.567548 4.436907 3.847903 2.401389 20 C 4.553321 4.669792 3.166342 2.589204 1.395929 21 C 5.684062 4.654034 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620849 23 C 8.840185 7.194197 5.649269 4.742800 5.854504 24 C 9.038709 7.618480 5.694211 4.797865 5.767734 25 C 10.400502 9.042899 7.011556 6.164720 7.039641 26 C 11.508774 10.011477 8.130547 7.303065 8.254309 27 C 12.773646 11.333827 9.365172 8.560964 9.447646 28 C 13.039955 11.775558 9.625855 8.842440 9.595825 29 C 12.078761 10.970469 8.706367 7.933865 8.578606 30 C 10.736508 9.600653 7.366345 6.560869 7.248885 31 C 14.412733 13.183196 10.997615 10.236391 10.948650 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382669 4.179282 34 H 4.478514 3.729199 3.815795 2.793323 2.177989 35 H 6.068290 6.714534 6.204210 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672155 37 H 9.665772 7.911984 6.561903 5.689040 6.816004 38 H 11.480646 9.845190 8.172845 7.352302 8.397557 39 H 13.641115 12.118564 10.245626 9.450730 10.382715 40 H 12.469283 11.511279 9.158748 8.425356 8.946037 41 H 10.031290 9.057179 6.730609 5.944537 6.506371 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104322 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550467 4.688783 4.990236 4.259318 2.993621 22 C 4.496490 5.669099 6.088613 5.470653 4.288917 23 C 6.442499 7.632139 8.228902 7.774987 6.664256 24 C 6.548166 7.632994 7.998589 7.380337 6.304189 25 C 7.851427 8.846640 9.090263 8.413623 7.413069 26 C 8.978884 10.009576 10.345656 9.736259 8.728369 27 C 10.202279 11.169858 11.413883 10.762489 9.809614 28 C 10.435853 11.302312 11.375265 10.634157 9.760379 29 C 9.489343 10.292276 10.251293 9.441741 8.608125 30 C 8.164077 9.024923 9.053519 8.260652 7.359583 31 C 11.794870 12.613093 12.623881 11.864684 11.042348 32 H 5.006687 5.250511 5.514680 5.408583 5.112419 33 H 4.300703 5.445805 6.360844 6.231856 5.252549 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401106 2.148686 1.088874 2.173453 3.394876 36 H 3.949722 4.870245 4.860885 3.898342 2.685679 37 H 7.298223 8.491864 9.167374 8.784962 7.691972 38 H 9.027778 10.126700 10.601147 10.077182 9.028352 39 H 11.087291 12.078755 12.382786 11.772496 10.809147 40 H 9.901390 10.606558 10.424670 9.554231 8.809708 41 H 7.492088 8.285430 8.201071 7.337126 6.473063 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456113 5.696085 6.169764 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472071 5.546781 4.968492 3.758871 2.422725 30 C 5.106527 4.161947 3.791731 2.479570 1.402130 31 C 8.800407 7.748985 6.625202 5.699866 4.228240 32 H 6.612634 7.825940 9.878572 10.032360 11.374395 33 H 4.663705 5.293825 6.643465 7.240340 8.685823 34 H 3.877740 4.602080 6.253339 6.588729 7.958012 35 H 6.017128 7.071347 9.156690 8.892019 9.919582 36 H 1.084911 2.090251 4.468170 3.875694 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218779 4.854334 2.718674 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950471 6.186652 5.913617 4.627111 3.406977 41 H 4.470597 3.766933 4.062397 2.666906 2.147770 42 H 2.704139 3.906510 6.124157 5.929363 7.120867 43 H 2.774187 3.498323 5.239629 5.405987 6.718522 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514291 13.762586 13.980088 12.975160 11.647396 33 H 9.541198 10.892260 11.450227 10.754925 9.385360 34 H 8.971586 10.251265 10.625561 9.791806 8.445654 35 H 11.171047 12.191482 12.097575 10.956724 9.815620 36 H 6.257586 7.326758 7.313279 6.217136 4.919648 37 H 2.892043 4.225764 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324127 9.472571 9.582965 8.562432 7.277381 43 H 7.728035 8.977290 9.336688 8.525145 7.200948 31 32 33 34 35 31 C 0.000000 32 H 15.338749 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012116 5.209476 3.830245 0.000000 35 H 13.301377 6.175073 7.350089 4.269018 0.000000 36 H 8.629442 6.802325 5.445445 4.513845 5.832918 37 H 6.606116 10.719551 7.255992 7.000371 10.079061 38 H 4.579980 12.516279 9.271129 8.890944 11.457064 39 H 2.671917 14.649277 11.611385 11.068592 13.161922 40 H 2.675443 13.315253 11.382924 10.304631 11.070419 41 H 4.598915 10.896506 8.953195 7.887349 8.949798 42 H 10.904934 4.580619 3.836626 4.519504 6.150282 43 H 10.710536 5.131029 2.772042 4.501712 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615559 2.222875 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537874 6.331837 4.959730 4.303584 0.000000 41 H 4.106036 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100298 8.496014 10.405550 8.899093 43 H 3.321997 6.072242 7.688365 9.799395 9.056401 41 42 43 41 H 0.000000 42 H 6.536900 0.000000 43 H 6.686832 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155470 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436220316 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1787 1294. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2519 1730. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000353 -0.000000012 -0.000000058 2 9 -0.000000820 -0.000000220 0.000000385 3 9 -0.000000592 0.000000214 -0.000000005 4 8 -0.000000062 0.000000138 -0.000000114 5 1 -0.000000115 -0.000000039 0.000000030 6 7 -0.000000679 0.000000474 -0.000000497 7 7 -0.000000653 0.000000408 -0.000000351 8 7 -0.000000572 0.000000408 -0.000000409 9 7 0.000000216 -0.000000024 0.000000099 10 7 0.000001186 -0.000000409 0.000000346 11 6 -0.000000831 0.000000342 -0.000000461 12 6 -0.000000326 0.000000366 -0.000000424 13 6 -0.000000278 0.000000335 -0.000000374 14 6 -0.000000250 0.000000022 -0.000000166 15 6 -0.000000532 -0.000000002 -0.000000024 16 6 -0.000000495 -0.000000101 0.000000223 17 6 -0.000000721 -0.000000066 0.000000286 18 6 -0.000000968 -0.000000146 0.000000322 19 6 -0.000000924 -0.000000023 0.000000120 20 6 -0.000000665 -0.000000063 -0.000000059 21 6 -0.000000098 0.000000135 0.000000037 22 6 0.000000196 -0.000000069 -0.000000034 23 6 0.000000644 -0.000000120 0.000000077 24 6 0.000000556 -0.000000096 -0.000000028 25 6 0.000000656 -0.000000201 0.000000137 26 6 0.000000911 -0.000000202 0.000000200 27 6 0.000001061 -0.000000321 0.000000141 28 6 0.000000918 -0.000000262 0.000000281 29 6 0.000000698 -0.000000256 0.000000218 30 6 0.000000530 -0.000000126 0.000000203 31 6 0.000001084 -0.000000334 0.000000322 32 1 -0.000001017 0.000000472 -0.000000465 33 1 -0.000000217 0.000000344 -0.000000453 34 1 -0.000000402 -0.000000072 0.000000116 35 1 -0.000001044 -0.000000217 0.000000412 36 1 -0.000000209 0.000000041 -0.000000031 37 1 0.000000819 -0.000000089 0.000000037 38 1 0.000001025 -0.000000178 0.000000108 39 1 0.000001265 -0.000000295 0.000000216 40 1 0.000000574 -0.000000256 0.000000276 41 1 0.000000342 -0.000000160 0.000000176 42 1 -0.000000433 0.000000314 -0.000000353 43 1 -0.000000130 0.000000346 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000030 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= 9.55D-12 DEPred=-8.41D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.41023139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42620 0.57380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 -0.00000 0.00000 -0.00000 3.35552 R2 3.20169 0.00000 -0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 -0.00000 0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 -0.00000 0.00000 1.82672 R6 2.66490 -0.00000 -0.00000 0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 0.00000 2.54855 R12 2.72241 -0.00000 -0.00000 0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 0.00000 2.53090 R14 2.53848 -0.00000 -0.00000 0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 0.00000 -0.00000 2.04378 R17 2.04145 0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 -0.00000 0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 0.00000 2.78965 R23 2.64300 -0.00000 -0.00000 0.00000 -0.00000 2.64300 R24 2.63792 0.00000 -0.00000 0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 -0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R27 2.64304 -0.00000 -0.00000 0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 0.00000 2.59918 R29 2.05767 -0.00000 -0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 -0.00000 0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 0.00000 2.64175 R34 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 0.00000 2.64964 R38 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 -0.00000 0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 -0.00000 0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 0.00000 1.78695 A4 1.78443 -0.00000 -0.00000 0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 -0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 -0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 -0.00000 0.00000 2.14184 A15 1.96378 -0.00000 -0.00000 0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 -0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 -0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 -0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 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-3.01860 D58 0.07755 0.00000 -0.00000 0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 -0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 -0.00000 0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 -0.00000 0.00000 -0.00000 0.10098 D65 0.09606 0.00000 -0.00000 0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 -0.00000 0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 -0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 -0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 -0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 -0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 -0.00000 0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 -0.00000 0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D78 0.00648 -0.00000 -0.00000 -0.00000 -0.00000 0.00648 D79 -3.06459 -0.00000 -0.00004 -0.00000 -0.00004 -3.06463 D80 0.07644 -0.00000 -0.00004 -0.00000 -0.00004 0.07641 D81 0.08936 -0.00000 -0.00004 -0.00000 -0.00004 0.08932 D82 -3.05280 -0.00000 -0.00004 -0.00000 -0.00004 -3.05283 D83 -3.13877 0.00000 -0.00000 0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 -0.00000 0.00000 -0.00000 0.00986 D85 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 -0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 -0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 -0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 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=-1.017688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185017 5.343645 7.723418 2 9 0 -0.334116 7.422711 1.451700 3 9 0 2.955963 10.171521 4.811725 4 8 0 2.720120 5.928159 5.038283 5 1 0 1.770438 5.750528 5.006994 6 7 0 5.167101 6.083877 1.617365 7 7 0 4.921045 8.146132 2.518986 8 7 0 4.750318 7.190794 3.460535 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100249 9.168820 15.948855 11 6 0 5.168074 7.431324 1.436419 12 6 0 4.896396 5.971335 2.903401 13 6 0 4.418109 7.541568 4.817749 14 6 0 2.919274 7.320713 5.137350 15 6 0 2.016691 8.106829 4.121853 16 6 0 1.203528 7.406194 3.225191 17 6 0 0.442693 8.112282 2.303930 18 6 0 0.410094 9.510520 2.297119 19 6 0 1.250243 10.170818 3.163115 20 6 0 2.055329 9.499670 4.037473 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204849 7.114839 7.599079 23 6 0 1.744936 5.491776 9.352806 24 6 0 1.633885 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085450 6.428453 12.149891 27 6 0 0.734275 6.901977 13.404185 28 6 0 0.556930 8.277911 13.604453 29 6 0 0.736419 9.169572 12.537555 30 6 0 1.087119 8.685721 11.287548 31 6 0 0.194524 8.770005 14.897420 32 1 0 5.362265 7.900687 0.481600 33 1 0 4.796894 5.055714 3.467990 34 1 0 1.194182 6.323787 3.179584 35 1 0 -0.316575 10.017957 1.664578 36 1 0 2.580439 8.915162 6.605642 37 1 0 1.578744 4.609836 9.955990 38 1 0 1.225324 5.360693 12.018138 39 1 0 0.598303 6.214081 14.231567 40 1 0 0.599358 10.233988 12.694955 41 1 0 1.227920 9.367156 10.456078 42 1 0 4.677159 8.589132 4.958065 43 1 0 5.001282 6.923786 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942228 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664213 5.639317 4.208876 4.810200 7 N 6.513516 5.411022 3.635986 4.013767 4.674978 8 N 5.307061 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592304 11.725909 11.615013 11 C 7.265217 5.502218 4.877991 4.607103 5.207495 12 C 5.565800 5.618913 5.004852 3.048895 3.774317 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497486 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395144 6.632347 4.444831 4.353583 24 C 2.561577 8.533300 6.093214 4.903706 4.851043 25 C 3.994580 9.756604 7.090989 6.362629 6.286633 26 C 4.688233 10.837667 8.447371 7.314193 7.207619 27 C 6.066643 12.011433 9.458128 8.653335 8.538869 28 C 6.771053 12.215349 9.308769 9.142209 9.043040 29 C 6.317601 11.273587 8.100539 8.407194 8.334772 30 C 5.007782 10.017934 6.901918 7.023115 6.966178 31 C 8.195628 13.523389 10.550405 10.566803 10.460463 32 H 8.311275 5.798130 5.449492 5.624514 6.164705 33 H 5.001346 5.999614 5.600548 2.745900 3.465650 34 H 4.752774 2.555174 4.535727 2.437164 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222071 3.376138 3.636850 37 H 2.427019 9.159380 7.700164 5.217716 5.082370 38 H 4.400674 10.878115 8.835812 7.160644 7.043101 39 H 6.755097 12.870711 10.485863 9.439298 9.310292 40 H 7.151640 11.626927 8.228171 9.036726 8.976502 41 H 4.957026 9.343428 5.957505 6.588312 6.562533 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917388 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374305 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504428 3.317528 2.957900 4.649028 12.061809 16 C 4.477001 3.855667 3.561110 5.577345 12.911170 17 C 5.187083 4.483640 4.554394 6.619286 13.696533 18 C 5.901954 4.717993 5.056897 6.860352 13.665545 19 C 5.868066 4.241349 4.606465 6.137780 12.895851 20 C 5.216099 3.514284 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479318 7.989641 6.829190 2.306809 7.773881 24 C 8.883823 8.036629 7.014009 1.343305 6.862383 25 C 10.305275 9.342758 8.376038 2.437985 5.390761 26 C 11.301005 10.507928 9.461360 3.719365 4.831937 27 C 12.619364 11.728789 10.727916 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182078 10.905514 10.120239 4.214064 3.512404 30 C 10.813338 9.585292 8.770174 2.828963 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275765 4.200814 3.671067 5.784935 13.146256 35 H 6.749067 5.627290 6.073854 7.770424 14.311128 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196835 8.887372 7.675360 3.343945 7.714777 38 H 11.146151 10.566500 9.434374 4.079138 5.631119 39 H 13.416742 12.633427 11.584832 5.824414 3.488199 40 H 12.680721 11.251064 10.571944 4.851567 3.494553 41 H 10.218606 8.838976 8.129050 2.462089 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998213 43 H 3.981588 3.228275 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786510 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977800 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082883 5.567543 4.436907 3.847903 2.401389 20 C 4.553319 4.669788 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531855 3.580002 2.571556 3.620849 23 C 8.840186 7.194199 5.649270 4.742800 5.854504 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042900 7.011556 6.164720 7.039642 26 C 11.508781 10.011486 8.130557 7.303067 8.254305 27 C 12.773652 11.333834 9.365180 8.560965 9.447642 28 C 13.039954 11.775558 9.625854 8.842439 9.595826 29 C 12.078754 10.970463 8.706357 7.933863 8.578611 30 C 10.736500 9.600646 7.366334 6.560867 7.248890 31 C 14.412731 13.183196 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382667 4.179278 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068286 6.714528 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665773 7.911985 6.561903 5.689039 6.816004 38 H 11.480661 9.845206 8.172864 7.352306 8.397550 39 H 13.641125 12.118576 10.245639 9.450732 10.382709 40 H 12.469270 11.511267 9.158731 8.425353 8.946044 41 H 10.031276 9.057165 6.730589 5.944533 6.506381 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442498 7.632138 8.228902 7.774987 6.664257 24 C 6.548166 7.632994 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090264 8.413624 7.413069 26 C 8.978875 10.009564 10.345645 9.736252 8.728366 27 C 10.202271 11.169848 11.413873 10.762484 9.809611 28 C 10.435854 11.302314 11.375267 10.634158 9.760379 29 C 9.489353 10.292289 10.251306 9.441750 8.608129 30 C 8.164088 9.024938 9.053534 8.260662 7.359587 31 C 11.794872 12.613096 12.623884 11.864685 11.042348 32 H 5.006687 5.250510 5.514678 5.408580 5.112417 33 H 4.300696 5.445798 6.360837 6.231851 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685681 37 H 7.298223 8.491864 9.167374 8.784963 7.691972 38 H 9.027761 10.126677 10.601127 10.077170 9.028347 39 H 11.087279 12.078738 12.382770 11.772486 10.809143 40 H 9.901407 10.606581 10.424693 9.554246 8.809714 41 H 7.492108 8.285457 8.201098 7.337144 6.473071 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032887 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220193 4.269761 2.798115 29 C 6.472068 5.546780 4.968493 3.758872 2.422725 30 C 5.106524 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663705 5.293825 6.643467 7.240342 8.685825 34 H 3.877741 4.602081 6.253338 6.588729 7.958013 35 H 6.017130 7.071349 9.156691 8.892020 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218784 4.854336 2.718672 2.747685 2.166440 39 H 8.166392 6.883477 5.063478 4.656517 3.406753 40 H 6.950467 6.186651 5.913619 4.627111 3.406978 41 H 4.470592 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929363 7.120866 43 H 2.774187 3.498323 5.239630 5.405989 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514298 13.762591 13.980086 12.975152 11.647389 33 H 9.541207 10.892268 11.450228 10.754920 9.385353 34 H 8.971577 10.251257 10.625563 9.791817 8.445666 35 H 11.171034 12.191472 12.097578 10.956742 9.815638 36 H 6.257588 7.326760 7.313277 6.217132 4.919643 37 H 2.892042 4.225764 5.273533 5.307088 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324138 9.472579 9.582962 8.562419 7.277367 43 H 7.728050 8.977302 9.336688 8.525133 7.200933 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012118 5.209477 3.830237 0.000000 35 H 13.301381 6.175070 7.350082 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719552 7.255993 7.000371 10.079063 38 H 4.579980 12.516292 9.271147 8.890926 11.457040 39 H 2.671917 14.649286 11.611398 11.068579 13.161903 40 H 2.675443 13.315240 11.382913 10.304648 11.070448 41 H 4.598915 10.896493 8.953182 7.887370 8.949831 42 H 10.904931 4.580619 3.836627 4.519504 6.150283 43 H 10.710535 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615565 2.222869 0.000000 39 H 8.329432 4.670699 2.453710 0.000000 40 H 6.537868 6.331841 4.959730 4.303584 0.000000 41 H 4.106028 4.796379 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496035 10.405564 8.899071 43 H 3.321997 6.072242 7.688393 9.799415 9.056379 41 42 43 41 H 0.000000 42 H 6.536874 0.000000 43 H 6.686804 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436722926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000032 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2062 1279. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2156 428. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000387 -0.000000007 -0.000000028 2 9 -0.000000806 -0.000000216 0.000000378 3 9 -0.000000611 0.000000134 -0.000000073 4 8 -0.000000088 0.000000094 -0.000000108 5 1 -0.000000071 -0.000000019 0.000000033 6 7 -0.000000624 0.000000434 -0.000000478 7 7 -0.000000732 0.000000389 -0.000000411 8 7 -0.000000477 0.000000357 -0.000000397 9 7 0.000000264 -0.000000052 0.000000048 10 7 0.000001182 -0.000000396 0.000000372 11 6 -0.000000812 0.000000431 -0.000000457 12 6 -0.000000416 0.000000380 -0.000000440 13 6 -0.000000313 0.000000294 -0.000000343 14 6 -0.000000237 0.000000113 -0.000000124 15 6 -0.000000483 0.000000010 0.000000033 16 6 -0.000000539 -0.000000057 0.000000140 17 6 -0.000000757 -0.000000134 0.000000272 18 6 -0.000000928 -0.000000147 0.000000292 19 6 -0.000000879 -0.000000045 0.000000169 20 6 -0.000000671 0.000000019 0.000000037 21 6 -0.000000094 0.000000054 -0.000000063 22 6 0.000000159 -0.000000012 -0.000000013 23 6 0.000000618 -0.000000085 0.000000030 24 6 0.000000519 -0.000000117 0.000000066 25 6 0.000000664 -0.000000168 0.000000136 26 6 0.000000930 -0.000000204 0.000000164 27 6 0.000001062 -0.000000220 0.000000214 28 6 0.000000929 -0.000000281 0.000000275 29 6 0.000000658 -0.000000273 0.000000275 30 6 0.000000529 -0.000000178 0.000000189 31 6 0.000001092 -0.000000374 0.000000244 32 1 -0.000001012 0.000000471 -0.000000480 33 1 -0.000000223 0.000000360 -0.000000435 34 1 -0.000000416 -0.000000059 0.000000129 35 1 -0.000001081 -0.000000218 0.000000413 36 1 -0.000000203 0.000000058 -0.000000043 37 1 0.000000815 -0.000000108 0.000000043 38 1 0.000001040 -0.000000183 0.000000108 39 1 0.000001277 -0.000000287 0.000000207 40 1 0.000000566 -0.000000277 0.000000269 41 1 0.000000328 -0.000000161 0.000000163 42 1 -0.000000413 0.000000328 -0.000000366 43 1 -0.000000134 0.000000356 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000448 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 0.000000007 Search for a local minimum. Step number 143 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -2.86D-11 DEPred=-1.02D-11 R= 2.82D+00 Trust test= 2.82D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.35255860D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501492D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 -0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 -0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 -0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 -0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 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-0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 0.00000 0.00000 1.96476 A47 2.19021 0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13072 0.00000 0.00000 -0.00000 -0.00000 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26809 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 -0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 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0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D78 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D79 -3.06463 0.00000 0.00000 0.00001 0.00001 -3.06462 D80 0.07641 0.00000 0.00000 0.00001 0.00001 0.07641 D81 0.08932 0.00000 0.00000 0.00001 0.00001 0.08933 D82 -3.05283 0.00000 0.00000 0.00001 0.00001 -3.05282 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00000 0.00000 0.00986 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13794 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 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=-1.631039D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185015 5.343645 7.723417 2 9 0 -0.334116 7.422716 1.451699 3 9 0 2.955966 10.171521 4.811725 4 8 0 2.720118 5.928160 5.038282 5 1 0 1.770436 5.750529 5.006993 6 7 0 5.167100 6.083874 1.617365 7 7 0 4.921045 8.146130 2.518986 8 7 0 4.750317 7.190792 3.460535 9 7 0 1.882936 7.714798 8.752391 10 7 0 -0.100250 9.168819 15.948855 11 6 0 5.168074 7.431322 1.436420 12 6 0 4.896395 5.971333 2.903402 13 6 0 4.418109 7.541567 4.817749 14 6 0 2.919274 7.320713 5.137349 15 6 0 2.016692 8.106830 4.121853 16 6 0 1.203528 7.406197 3.225191 17 6 0 0.442693 8.112286 2.303930 18 6 0 0.410096 9.510524 2.297119 19 6 0 1.250246 10.170820 3.163115 20 6 0 2.055332 9.499671 4.037474 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204848 7.114839 7.599079 23 6 0 1.744934 5.491776 9.352805 24 6 0 1.633884 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075805 26 6 0 1.085459 6.428453 12.149893 27 6 0 0.734285 6.901977 13.404187 28 6 0 0.556930 8.277910 13.604453 29 6 0 0.736410 9.169571 12.537553 30 6 0 1.087109 8.685720 11.287546 31 6 0 0.194524 8.770004 14.897420 32 1 0 5.362266 7.900684 0.481600 33 1 0 4.796892 5.055712 3.467991 34 1 0 1.194180 6.323789 3.179583 35 1 0 -0.316572 10.017961 1.664578 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578740 4.609837 9.955989 38 1 0 1.225341 5.360695 12.018142 39 1 0 0.598320 6.214083 14.231571 40 1 0 0.599341 10.233986 12.694951 41 1 0 1.227903 9.367154 10.456074 42 1 0 4.677160 8.589130 4.958066 43 1 0 5.001281 6.923783 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071280 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942229 4.255945 0.000000 5 H 2.777839 4.457069 4.581351 0.966658 0.000000 6 N 6.835543 5.664214 5.639318 4.208876 4.810200 7 N 6.513516 5.411021 3.635986 4.013767 4.674978 8 N 5.307060 5.471807 3.732313 2.864478 3.653160 9 N 2.602385 7.635492 4.766102 4.205658 4.230723 10 N 9.354797 14.603804 11.592304 11.725909 11.615012 11 C 7.265217 5.502218 4.877992 4.607103 5.207495 12 C 5.565800 5.618914 5.004852 3.048895 3.774317 13 C 4.273228 5.824780 3.009079 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542554 3.622711 2.370887 2.466021 2.529085 16 C 5.044946 2.347316 3.638015 2.787820 2.497487 17 C 6.330237 1.343591 4.104391 4.175375 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673584 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395145 6.632347 4.444831 4.353583 24 C 2.561577 8.533301 6.093214 4.903706 4.851043 25 C 3.994580 9.756604 7.090989 6.362629 6.286633 26 C 4.688233 10.837671 8.447370 7.314193 7.207621 27 C 6.066643 12.011436 9.458128 8.653335 8.538870 28 C 6.771053 12.215349 9.308770 9.142209 9.043040 29 C 6.317601 11.273584 8.100540 8.407194 8.334770 30 C 5.007781 10.017931 6.901919 7.023115 6.966177 31 C 8.195628 13.523389 10.550406 10.566802 10.460463 32 H 8.311275 5.798130 5.449492 5.624513 6.164705 33 H 5.001346 5.999615 5.600548 2.745900 3.465651 34 H 4.752774 2.555174 4.535727 2.437165 2.000031 35 H 8.050882 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159381 7.700164 5.217716 5.082370 38 H 4.400673 10.878123 8.835811 7.160644 7.043104 39 H 6.755097 12.870717 10.485862 9.439298 9.310294 40 H 7.151640 11.626921 8.228173 9.036726 8.976500 41 H 4.957026 9.343421 5.957506 6.588312 6.562530 42 H 4.938738 6.226397 2.342624 3.304120 4.063138 43 H 3.917387 6.719473 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041539 0.000000 10 N 15.577338 14.374306 13.542478 7.605017 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536567 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122914 14 C 4.355776 3.397680 2.486223 3.781247 11.376364 15 C 4.504429 3.317528 2.957900 4.649029 12.061809 16 C 4.477002 3.855666 3.561110 5.577345 12.911170 17 C 5.187084 4.483640 4.554395 6.619286 13.696533 18 C 5.901955 4.717993 5.056898 6.860352 13.665545 19 C 5.868067 4.241349 4.606466 6.137780 12.895851 20 C 5.216099 3.514284 3.595376 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859292 1.339294 8.902307 23 C 8.479318 7.989641 6.829189 2.306809 7.773881 24 C 8.883823 8.036628 7.014009 1.343305 6.862383 25 C 10.305275 9.342758 8.376038 2.437985 5.390760 26 C 11.301003 10.507926 9.461358 3.719364 4.831937 27 C 12.619362 11.728788 10.727914 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061412 2.592648 29 C 12.182079 10.905516 10.120241 4.214064 3.512403 30 C 10.813340 9.585294 8.770176 2.828964 4.834357 31 C 14.432660 13.264797 12.411749 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594450 14.023966 34 H 4.275766 4.200814 3.671068 5.784935 13.146256 35 H 6.749068 5.627290 6.073855 7.770424 14.311128 36 H 6.292051 4.771855 4.192078 2.556544 9.723480 37 H 9.196834 8.887372 7.675360 3.343944 7.714776 38 H 11.146148 10.566496 9.434370 4.079137 5.631119 39 H 13.416739 12.633424 11.584829 5.824414 3.488199 40 H 12.680724 11.251068 10.571947 4.851567 3.494553 41 H 10.218609 8.838980 8.129054 2.462090 5.654553 42 H 4.204358 2.490951 2.050195 4.792604 11.998214 43 H 3.981588 3.228275 2.077853 4.570557 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974878 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746332 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553319 4.669789 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431181 22 C 6.845381 5.531854 3.580002 2.571556 3.620849 23 C 8.840186 7.194198 5.649269 4.742800 5.854505 24 C 9.038709 7.618481 5.694211 4.797865 5.767734 25 C 10.400502 9.042899 7.011556 6.164720 7.039642 26 C 11.508780 10.011484 8.130555 7.303066 8.254307 27 C 12.773650 11.333832 9.365178 8.560965 9.447643 28 C 13.039954 11.775557 9.625854 8.842439 9.595826 29 C 12.078755 10.970464 8.706359 7.933863 8.578610 30 C 10.736502 9.600647 7.366337 6.560868 7.248889 31 C 14.412731 13.183195 10.997614 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729195 3.815794 2.793323 2.177989 35 H 6.068286 6.714529 6.204210 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672156 37 H 9.665772 7.911984 6.561903 5.689039 6.816004 38 H 11.480657 9.845202 8.172859 7.352305 8.397552 39 H 13.641123 12.118573 10.245636 9.450732 10.382710 40 H 12.469273 11.511270 9.158735 8.425354 8.946043 41 H 10.031279 9.057168 6.730594 5.944534 6.506379 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688783 4.990237 4.259319 2.993622 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442498 7.632139 8.228903 7.774988 6.664257 24 C 6.548166 7.632994 7.998590 7.380337 6.304190 25 C 7.851427 8.846641 9.090264 8.413624 7.413069 26 C 8.978877 10.009567 10.345648 9.736254 8.728366 27 C 10.202273 11.169851 11.413876 10.762485 9.809612 28 C 10.435854 11.302314 11.375267 10.634158 9.760379 29 C 9.489351 10.292287 10.251304 9.441748 8.608128 30 C 8.164086 9.024935 9.053531 8.260660 7.359587 31 C 11.794872 12.613096 12.623884 11.864685 11.042349 32 H 5.006687 5.250510 5.514678 5.408581 5.112417 33 H 4.300697 5.445799 6.360838 6.231852 5.252546 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298223 8.491864 9.167375 8.784963 7.691972 38 H 9.027765 10.126683 10.601132 10.077173 9.028348 39 H 11.087282 12.078742 12.382774 11.772489 10.809144 40 H 9.901404 10.606576 10.424688 9.554243 8.809713 41 H 7.492104 8.285451 8.201092 7.337140 6.473070 42 H 4.058116 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032886 4.736462 3.022577 2.510102 1.401679 27 C 7.229096 5.992257 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220192 4.269761 2.798115 29 C 6.472069 5.546780 4.968493 3.758871 2.422725 30 C 5.106525 4.161946 3.791732 2.479570 1.402130 31 C 8.800406 7.748985 6.625203 5.699866 4.228240 32 H 6.612634 7.825940 9.878573 10.032361 11.374395 33 H 4.663705 5.293825 6.643466 7.240342 8.685824 34 H 3.877741 4.602081 6.253339 6.588729 7.958013 35 H 6.017129 7.071349 9.156691 8.892020 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218783 4.854336 2.718672 2.747685 2.166440 39 H 8.166391 6.883477 5.063478 4.656517 3.406753 40 H 6.950468 6.186651 5.913618 4.627111 3.406977 41 H 4.470593 3.766931 4.062399 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929363 7.120866 43 H 2.774187 3.498323 5.239630 5.405988 6.718523 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514296 13.762589 13.980086 12.975154 11.647390 33 H 9.541205 10.892266 11.450227 10.754921 9.385355 34 H 8.971579 10.251259 10.625563 9.791815 8.445664 35 H 11.171038 12.191475 12.097578 10.956738 9.815635 36 H 6.257588 7.326760 7.313278 6.217133 4.919644 37 H 2.892042 4.225764 5.273533 5.307087 4.315967 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324135 9.472577 9.582962 8.562421 7.277370 43 H 7.728046 8.977299 9.336688 8.525135 7.200937 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868940 4.163177 0.000000 34 H 12.012118 5.209477 3.830239 0.000000 35 H 13.301380 6.175070 7.350083 4.269019 0.000000 36 H 8.629441 6.802324 5.445445 4.513846 5.832920 37 H 6.606118 10.719552 7.255992 7.000371 10.079063 38 H 4.579980 12.516289 9.271142 8.890930 11.457046 39 H 2.671917 14.649284 11.611395 11.068583 13.161908 40 H 2.675443 13.315243 11.382915 10.304644 11.070442 41 H 4.598915 10.896496 8.953185 7.887365 8.949824 42 H 10.904931 4.580619 3.836626 4.519504 6.150282 43 H 10.710535 5.131029 2.772043 4.501711 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615563 2.222871 0.000000 39 H 8.329431 4.670699 2.453710 0.000000 40 H 6.537869 6.331840 4.959730 4.303583 0.000000 41 H 4.106030 4.796378 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496030 10.405561 8.899076 43 H 3.321997 6.072242 7.688386 9.799410 9.056384 41 42 43 41 H 0.000000 42 H 6.536880 0.000000 43 H 6.686811 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582981 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436640800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 945 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 945 573. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000000008 -0.000000036 2 9 -0.000000819 -0.000000226 0.000000367 3 9 -0.000000657 0.000000105 -0.000000103 4 8 -0.000000080 0.000000093 -0.000000112 5 1 -0.000000080 -0.000000021 0.000000032 6 7 -0.000000634 0.000000435 -0.000000465 7 7 -0.000000721 0.000000408 -0.000000408 8 7 -0.000000487 0.000000346 -0.000000399 9 7 0.000000255 -0.000000067 0.000000062 10 7 0.000001183 -0.000000396 0.000000370 11 6 -0.000000814 0.000000420 -0.000000462 12 6 -0.000000405 0.000000372 -0.000000443 13 6 -0.000000306 0.000000305 -0.000000341 14 6 -0.000000240 0.000000096 -0.000000113 15 6 -0.000000476 0.000000063 0.000000032 16 6 -0.000000531 -0.000000088 0.000000158 17 6 -0.000000774 -0.000000151 0.000000254 18 6 -0.000000930 -0.000000117 0.000000293 19 6 -0.000000847 -0.000000060 0.000000209 20 6 -0.000000633 0.000000054 0.000000044 21 6 -0.000000099 0.000000069 -0.000000035 22 6 0.000000170 -0.000000015 -0.000000025 23 6 0.000000623 -0.000000072 0.000000039 24 6 0.000000518 -0.000000102 0.000000065 25 6 0.000000666 -0.000000166 0.000000123 26 6 0.000000935 -0.000000199 0.000000125 27 6 0.000001070 -0.000000315 0.000000191 28 6 0.000000934 -0.000000280 0.000000248 29 6 0.000000681 -0.000000227 0.000000195 30 6 0.000000540 -0.000000202 0.000000172 31 6 0.000001059 -0.000000327 0.000000369 32 1 -0.000001013 0.000000472 -0.000000479 33 1 -0.000000221 0.000000364 -0.000000440 34 1 -0.000000415 -0.000000071 0.000000125 35 1 -0.000001088 -0.000000213 0.000000401 36 1 -0.000000204 0.000000047 -0.000000045 37 1 0.000000816 -0.000000107 0.000000042 38 1 0.000001032 -0.000000182 0.000000113 39 1 0.000001266 -0.000000296 0.000000228 40 1 0.000000567 -0.000000259 0.000000282 41 1 0.000000331 -0.000000163 0.000000177 42 1 -0.000000419 0.000000324 -0.000000366 43 1 -0.000000135 0.000000355 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000448 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 0.000000011 Search for a local minimum. Step number 144 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 Trust test= 0.00D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.38014806D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501492D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 -0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 -0.00000 -0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A4 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 -0.00000 0.00000 -0.00000 -0.00000 1.93013 A25 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A26 1.84784 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 -0.00000 0.00000 0.00000 0.00000 2.07633 A38 2.15277 0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 -0.00000 0.00000 -0.00000 -0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 0.00000 0.00000 0.00000 0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12444 -0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 0.00000 0.00000 -2.40492 D23 -1.31343 -0.00000 0.00000 0.00000 0.00000 -1.31343 D24 2.85436 0.00000 0.00000 0.00000 0.00000 2.85436 D25 0.77764 -0.00000 0.00000 0.00000 0.00000 0.77764 D26 0.01058 -0.00000 0.00000 -0.00000 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0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23513 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 -0.00000 0.00000 -0.00000 -0.00000 0.06236 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01860 -0.00000 0.00000 -0.00000 -0.00000 -3.01860 D58 0.07755 0.00000 0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 -0.00000 0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D79 -3.06462 -0.00000 0.00000 -0.00003 -0.00003 -3.06464 D80 0.07641 -0.00000 0.00000 -0.00003 -0.00003 0.07639 D81 0.08933 -0.00000 0.00000 -0.00003 -0.00003 0.08930 D82 -3.05282 -0.00000 0.00000 -0.00003 -0.00003 -3.05285 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00986 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.441280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185022 5.343645 7.723419 2 9 0 -0.334116 7.422701 1.451700 3 9 0 2.955956 10.171522 4.811724 4 8 0 2.720124 5.928159 5.038284 5 1 0 1.770442 5.750526 5.006995 6 7 0 5.167102 6.083883 1.617364 7 7 0 4.921043 8.146137 2.518986 8 7 0 4.750318 7.190798 3.460535 9 7 0 1.882936 7.714797 8.752392 10 7 0 -0.100249 9.168821 15.948855 11 6 0 5.168073 7.431330 1.436419 12 6 0 4.896398 5.971340 2.903401 13 6 0 4.418109 7.541572 4.817749 14 6 0 2.919274 7.320714 5.137350 15 6 0 2.016690 8.106827 4.121853 16 6 0 1.203528 7.406189 3.225192 17 6 0 0.442691 8.112275 2.303930 18 6 0 0.410089 9.510513 2.297118 19 6 0 1.250237 10.170813 3.163113 20 6 0 2.055325 9.499667 4.037472 21 6 0 2.567858 7.838285 6.474456 22 6 0 2.204851 7.114838 7.599080 23 6 0 1.744940 5.491776 9.352807 24 6 0 1.633886 6.832181 9.733938 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085430 6.428451 12.149887 27 6 0 0.734256 6.901975 13.404180 28 6 0 0.556931 8.277911 13.604453 29 6 0 0.736439 9.169574 12.537560 30 6 0 1.087139 8.685722 11.287553 31 6 0 0.194524 8.770006 14.897420 32 1 0 5.362264 7.900693 0.481600 33 1 0 4.796897 5.055719 3.467989 34 1 0 1.194185 6.323782 3.179585 35 1 0 -0.316580 10.017947 1.664576 36 1 0 2.580436 8.915162 6.605642 37 1 0 1.578751 4.609836 9.955991 38 1 0 1.225287 5.360690 12.018130 39 1 0 0.598268 6.214079 14.231559 40 1 0 0.599393 10.233992 12.694963 41 1 0 1.227954 9.367159 10.456086 42 1 0 4.677157 8.589136 4.958065 43 1 0 5.001284 6.923791 5.505822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071279 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942228 4.255945 0.000000 5 H 2.777839 4.457068 4.581351 0.966658 0.000000 6 N 6.835544 5.664211 5.639316 4.208877 4.810200 7 N 6.513517 5.411022 3.635986 4.013768 4.674979 8 N 5.307061 5.471806 3.732312 2.864478 3.653160 9 N 2.602385 7.635491 4.766103 4.205658 4.230723 10 N 9.354797 14.603805 11.592303 11.725909 11.615013 11 C 7.265218 5.502218 4.877990 4.607104 5.207496 12 C 5.565801 5.618911 5.004851 3.048895 3.774317 13 C 4.273229 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542553 3.622711 2.370887 2.466021 2.529085 16 C 5.044945 2.347316 3.638015 2.787820 2.497486 17 C 6.330236 1.343591 4.104391 4.175374 3.827185 18 C 7.068092 2.372241 3.638903 5.067890 4.830269 19 C 6.706099 3.604334 2.372213 4.865896 4.817619 20 C 5.556577 4.087717 1.364548 3.768189 3.882936 21 C 2.815973 5.815689 2.891244 2.394652 2.673585 22 C 1.775664 6.658183 4.204382 2.869040 2.961243 23 C 1.694261 8.395143 6.632347 4.444831 4.353583 24 C 2.561577 8.533299 6.093214 4.903706 4.851043 25 C 3.994580 9.756603 7.090988 6.362629 6.286633 26 C 4.688233 10.837658 8.447372 7.314193 7.207616 27 C 6.066643 12.011425 9.458129 8.653335 8.538866 28 C 6.771053 12.215349 9.308769 9.142209 9.043040 29 C 6.317601 11.273595 8.100537 8.407194 8.334774 30 C 5.007782 10.017943 6.901916 7.023116 6.966182 31 C 8.195628 13.523390 10.550404 10.566802 10.460463 32 H 8.311276 5.798130 5.449491 5.624514 6.164706 33 H 5.001347 5.999611 5.600547 2.745900 3.465649 34 H 4.752773 2.555174 4.535727 2.437164 2.000030 35 H 8.050881 2.604021 4.542864 6.109815 5.808469 36 H 3.763179 6.106158 2.222071 3.376138 3.636851 37 H 2.427018 9.159380 7.700164 5.217715 5.082370 38 H 4.400674 10.878101 8.835815 7.160644 7.043095 39 H 6.755097 12.870699 10.485864 9.439297 9.310288 40 H 7.151640 11.626940 8.228168 9.036726 8.976507 41 H 4.957027 9.343444 5.957501 6.588313 6.562539 42 H 4.938738 6.226397 2.342625 3.304120 4.063138 43 H 3.917388 6.719472 3.900371 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022110 6.947769 6.041540 0.000000 10 N 15.577338 14.374304 13.542478 7.605017 0.000000 11 C 1.359543 1.320578 2.080726 8.024708 15.536566 12 C 1.319029 2.208648 1.348635 6.806709 14.330884 13 C 3.595596 2.429558 1.440637 4.683858 12.122913 14 C 4.355775 3.397680 2.486223 3.781247 11.376364 15 C 4.504427 3.317528 2.957900 4.649029 12.061809 16 C 4.476999 3.855667 3.561109 5.577345 12.911170 17 C 5.187081 4.483641 4.554394 6.619286 13.696534 18 C 5.901952 4.717993 5.056896 6.860352 13.665545 19 C 5.868064 4.241348 4.606464 6.137781 12.895851 20 C 5.216097 3.514283 3.595375 5.044397 12.109376 21 C 5.781466 4.612808 3.777048 2.381881 9.932439 22 C 6.754163 5.852233 4.859293 1.339294 8.902307 23 C 8.479319 7.989641 6.829190 2.306809 7.773882 24 C 8.883824 8.036629 7.014010 1.343305 6.862383 25 C 10.305276 9.342758 8.376039 2.437984 5.390761 26 C 11.301009 10.507931 9.461364 3.719365 4.831937 27 C 12.619367 11.728792 10.727919 4.859967 3.508612 28 C 13.029111 11.914295 11.030203 5.061411 2.592648 29 C 12.182075 10.905510 10.120235 4.214063 3.512404 30 C 10.813335 9.585287 8.770170 2.828963 4.834357 31 C 14.432660 13.264796 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452452 33 H 2.149183 3.235229 2.135601 6.594451 14.023967 34 H 4.275764 4.200815 3.671067 5.784935 13.146256 35 H 6.749064 5.627290 6.073853 7.770424 14.311129 36 H 6.292050 4.771854 4.192077 2.556544 9.723479 37 H 9.196835 8.887372 7.675360 3.343945 7.714778 38 H 11.146159 10.566507 9.434383 4.079139 5.631119 39 H 13.416747 12.633432 11.584838 5.824414 3.488199 40 H 12.680716 11.251057 10.571937 4.851566 3.494553 41 H 10.218600 8.838968 8.129042 2.462087 5.654553 42 H 4.204358 2.490950 2.050195 4.792604 11.998212 43 H 3.981588 3.228274 2.077853 4.570558 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274195 1.548364 0.000000 15 C 4.195124 3.786509 2.563318 1.569671 0.000000 16 C 4.349478 3.974875 3.590000 2.570494 1.398616 17 C 4.852370 4.977798 4.738031 3.845556 2.404651 18 C 5.263289 5.746329 5.127820 4.377002 2.807340 19 C 5.082881 5.567541 4.436907 3.847904 2.401389 20 C 4.553317 4.669787 3.166342 2.589204 1.395929 21 C 5.684061 4.654033 2.501230 1.476221 2.431182 22 C 6.845381 5.531855 3.580003 2.571556 3.620849 23 C 8.840187 7.194200 5.649270 4.742800 5.854504 24 C 9.038710 7.618482 5.694212 4.797865 5.767734 25 C 10.400502 9.042900 7.011557 6.164719 7.039642 26 C 11.508785 10.011490 8.130562 7.303067 8.254303 27 C 12.773655 11.333838 9.365184 8.560965 9.447640 28 C 13.039953 11.775558 9.625854 8.842439 9.595826 29 C 12.078750 10.970460 8.706352 7.933862 8.578613 30 C 10.736496 9.600642 7.366329 6.560866 7.248892 31 C 14.412730 13.183196 10.997613 10.236390 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948413 33 H 3.147790 1.080289 2.853910 3.382667 4.179276 34 H 4.478513 3.729193 3.815794 2.793323 2.177989 35 H 6.068284 6.714526 6.204209 5.459485 3.890339 36 H 5.968123 5.266532 2.908669 2.193845 2.672157 37 H 9.665773 7.911985 6.561903 5.689039 6.816004 38 H 11.480668 9.845214 8.172873 7.352308 8.397547 39 H 13.641130 12.118582 10.245646 9.450733 10.382706 40 H 12.469264 11.511261 9.158723 8.425351 8.946048 41 H 10.031269 9.057158 6.730580 5.944532 6.506385 42 H 3.739452 3.335052 1.088202 2.175130 2.830187 43 H 4.104321 2.773222 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401668 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496491 5.669100 6.088614 5.470655 4.288917 23 C 6.442498 7.632138 8.228902 7.774987 6.664257 24 C 6.548165 7.632994 7.998589 7.380337 6.304190 25 C 7.851427 8.846640 9.090264 8.413624 7.413069 26 C 8.978870 10.009557 10.345639 9.736248 8.728364 27 C 10.202267 11.169842 11.413868 10.762480 9.809610 28 C 10.435854 11.302314 11.375267 10.634158 9.760379 29 C 9.489357 10.292295 10.251312 9.441754 8.608131 30 C 8.164093 9.024944 9.053541 8.260666 7.359589 31 C 11.794872 12.613096 12.623884 11.864685 11.042348 32 H 5.006687 5.250509 5.514676 5.408579 5.112416 33 H 4.300694 5.445795 6.360835 6.231849 5.252543 34 H 1.083409 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949724 4.870247 4.860888 3.898345 2.685681 37 H 7.298222 8.491864 9.167374 8.784963 7.691972 38 H 9.027753 10.126666 10.601116 10.077164 9.028344 39 H 11.087272 12.078728 12.382761 11.772481 10.809140 40 H 9.901414 10.606592 10.424703 9.554252 8.809717 41 H 7.492118 8.285470 8.201111 7.337152 6.473075 42 H 4.058117 5.020212 5.112479 4.179394 2.924134 43 H 4.456112 5.696084 6.169764 5.486510 4.179697 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227895 1.397956 0.000000 25 C 4.811364 3.607002 2.551351 1.471874 0.000000 26 C 6.032888 4.736463 3.022577 2.510102 1.401679 27 C 7.229097 5.992258 4.407241 3.779535 2.422766 28 C 7.421182 6.335052 5.220193 4.269761 2.798115 29 C 6.472067 5.546779 4.968494 3.758872 2.422725 30 C 5.106523 4.161945 3.791733 2.479570 1.402130 31 C 8.800405 7.748985 6.625203 5.699867 4.228240 32 H 6.612634 7.825940 9.878574 10.032361 11.374395 33 H 4.663704 5.293825 6.643468 7.240343 8.685826 34 H 3.877741 4.602081 6.253338 6.588729 7.958012 35 H 6.017130 7.071349 9.156690 8.892020 9.919584 36 H 1.084911 2.090251 4.468170 3.875693 4.928214 37 H 4.849980 3.496008 1.081327 2.234092 2.940984 38 H 6.218786 4.854338 2.718671 2.747686 2.166441 39 H 8.166393 6.883477 5.063477 4.656518 3.406753 40 H 6.950465 6.186650 5.913620 4.627111 3.406978 41 H 4.470589 3.766930 4.062400 2.666906 2.147770 42 H 2.704138 3.906509 6.124156 5.929363 7.120866 43 H 2.774187 3.498323 5.239631 5.405990 6.718524 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514301 13.762593 13.980086 12.975149 11.647385 33 H 9.541212 10.892273 11.450229 10.754917 9.385351 34 H 8.971572 10.251253 10.625563 9.791821 8.445671 35 H 11.171027 12.191465 12.097578 10.956749 9.815647 36 H 6.257590 7.326761 7.313277 6.217130 4.919641 37 H 2.892042 4.225764 5.273535 5.307090 4.315969 38 H 1.084912 2.130213 3.387226 3.875097 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874548 3.398374 2.147827 1.084214 42 H 8.324143 9.472584 9.582961 8.562412 7.277360 43 H 7.728058 8.977308 9.336688 8.525127 7.200927 31 32 33 34 35 31 C 0.000000 32 H 15.338746 0.000000 33 H 12.868941 4.163177 0.000000 34 H 12.012119 5.209477 3.830235 0.000000 35 H 13.301381 6.175068 7.350079 4.269019 0.000000 36 H 8.629440 6.802323 5.445444 4.513846 5.832921 37 H 6.606119 10.719552 7.255994 7.000370 10.079063 38 H 4.579980 12.516299 9.271155 8.890917 11.457028 39 H 2.671917 14.649290 11.611405 11.068572 13.161892 40 H 2.675443 13.315234 11.382908 10.304656 11.070461 41 H 4.598915 10.896486 8.953176 7.887379 8.949847 42 H 10.904930 4.580619 3.836627 4.519504 6.150283 43 H 10.710535 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546534 0.000000 38 H 6.615568 2.222867 0.000000 39 H 8.329433 4.670698 2.453710 0.000000 40 H 6.537864 6.331843 4.959730 4.303584 0.000000 41 H 4.106023 4.796381 4.300207 4.959094 2.481745 42 H 2.686455 7.100297 8.496046 10.405572 8.899061 43 H 3.321997 6.072242 7.688407 9.799425 9.056369 41 42 43 41 H 0.000000 42 H 6.536861 0.000000 43 H 6.686791 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155471 0.0582980 0.0551832 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2437039960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= 0.000023 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1923 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2533 1384. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 3 cycles NFock= 3 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 0.000000397 0.000000002 -0.000000015 2 9 -0.000000794 -0.000000205 0.000000385 3 9 -0.000000605 0.000000110 -0.000000093 4 8 -0.000000099 0.000000079 -0.000000102 5 1 -0.000000054 -0.000000012 0.000000035 6 7 -0.000000603 0.000000423 -0.000000485 7 7 -0.000000764 0.000000362 -0.000000426 8 7 -0.000000442 0.000000352 -0.000000386 9 7 0.000000291 -0.000000022 0.000000010 10 7 0.000001182 -0.000000389 0.000000385 11 6 -0.000000801 0.000000462 -0.000000461 12 6 -0.000000449 0.000000397 -0.000000443 13 6 -0.000000328 0.000000289 -0.000000336 14 6 -0.000000228 0.000000159 -0.000000129 15 6 -0.000000488 -0.000000005 0.000000037 16 6 -0.000000545 -0.000000025 0.000000117 17 6 -0.000000756 -0.000000133 0.000000274 18 6 -0.000000907 -0.000000143 0.000000296 19 6 -0.000000893 -0.000000090 0.000000146 20 6 -0.000000685 0.000000039 0.000000080 21 6 -0.000000089 0.000000025 -0.000000111 22 6 0.000000145 -0.000000006 -0.000000017 23 6 0.000000611 -0.000000100 0.000000005 24 6 0.000000504 -0.000000150 0.000000117 25 6 0.000000665 -0.000000154 0.000000138 26 6 0.000000925 -0.000000221 0.000000193 27 6 0.000001049 -0.000000103 0.000000264 28 6 0.000000923 -0.000000280 0.000000305 29 6 0.000000630 -0.000000321 0.000000368 30 6 0.000000524 -0.000000163 0.000000206 31 6 0.000001126 -0.000000433 0.000000100 32 1 -0.000001010 0.000000467 -0.000000483 33 1 -0.000000226 0.000000362 -0.000000425 34 1 -0.000000422 -0.000000045 0.000000136 35 1 -0.000001082 -0.000000228 0.000000425 36 1 -0.000000199 0.000000069 -0.000000046 37 1 0.000000810 -0.000000122 0.000000051 38 1 0.000001061 -0.000000189 0.000000106 39 1 0.000001299 -0.000000279 0.000000187 40 1 0.000000554 -0.000000299 0.000000251 41 1 0.000000312 -0.000000158 0.000000141 42 1 -0.000000406 0.000000323 -0.000000372 43 1 -0.000000134 0.000000355 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000031 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= 7.28D-12 DEPred=-1.44D-12 R=-5.05D+00 Trust test=-5.05D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.48273958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501493D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 0.00000 0.00000 2.66490 R7 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 0.00000 0.00000 0.00000 0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.96625 -0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 A1 1.55383 0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 -0.00000 0.00000 -0.00000 -0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 -0.00000 0.00000 -0.00000 -0.00000 2.25794 A8 1.96000 0.00000 0.00000 -0.00000 -0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 -0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 0.00000 0.00000 0.00000 0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A16 1.87651 0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 -0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A31 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 A34 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23251 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 -0.00000 -0.00000 2.19021 A48 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 -0.00000 -0.00000 1.94621 A50 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 -0.00000 0.00000 0.00000 0.00000 1.99990 A53 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 0.00000 0.00000 -0.00000 -0.00000 2.19008 A55 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A57 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 -0.00000 0.00000 -0.00000 -0.00000 2.10682 A59 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10621 A60 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A61 2.09065 0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A65 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A66 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A67 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 -0.00000 0.00000 -0.00000 -0.00000 2.10673 A71 2.07597 -0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A73 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 -0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08540 -0.00000 0.00000 -0.00000 -0.00000 3.08539 D3 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D4 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D5 -2.89544 0.00000 0.00000 -0.00000 -0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 -0.00000 -0.00000 1.26808 D8 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D9 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D10 -0.00506 -0.00000 0.00000 -0.00000 -0.00000 -0.00506 D11 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11171 -0.00000 0.00000 -0.00000 -0.00000 -3.11171 D14 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D15 -3.13408 0.00000 0.00000 0.00000 0.00000 -3.13408 D16 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D17 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D18 3.11010 0.00000 0.00000 0.00000 0.00000 3.11010 D19 -0.03113 0.00000 0.00000 0.00000 0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00001 -0.00001 -0.32821 D22 -2.40492 -0.00000 0.00000 -0.00000 -0.00000 -2.40493 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85435 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08208 0.00000 0.00000 0.00000 0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D30 1.13677 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05544 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92958 0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97044 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15542 0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09504 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 0.00000 0.00000 0.00000 0.00000 0.10777 D46 -3.02124 0.00000 0.00000 0.00000 0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 0.00000 0.00000 -1.94741 D48 1.20676 0.00000 0.00000 0.00000 0.00000 1.20676 D49 2.23513 0.00000 0.00000 0.00000 0.00000 2.23513 D50 -0.89388 0.00000 0.00000 0.00000 0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 0.00000 0.00000 -0.02390 D54 3.04614 0.00000 0.00000 0.00000 0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 -0.00000 0.00000 -0.00000 -0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 -0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05053 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 -0.00000 -0.00000 -3.11818 D73 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D74 0.01105 0.00000 0.00000 -0.00000 -0.00000 0.01105 D75 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D77 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12333 D78 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D79 -3.06464 0.00000 0.00000 0.00009 0.00009 -3.06455 D80 0.07639 0.00000 0.00000 0.00009 0.00009 0.07648 D81 0.08930 0.00000 0.00000 0.00010 0.00010 0.08940 D82 -3.05285 0.00000 0.00000 0.00010 0.00010 -3.05275 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00986 0.00000 0.00000 0.00001 0.00001 0.00987 D85 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D86 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13116 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D90 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13343 -0.00000 0.00000 -0.00001 -0.00001 3.13342 D94 -0.00570 -0.00000 0.00000 -0.00001 -0.00001 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13794 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D98 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D99 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D100 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D102 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D106 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.793708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184997 5.343645 7.723413 2 9 0 -0.334115 7.422753 1.451696 3 9 0 2.955991 10.171519 4.811729 4 8 0 2.720103 5.928160 5.038278 5 1 0 1.770420 5.750538 5.006989 6 7 0 5.167095 6.083853 1.617368 7 7 0 4.921050 8.146110 2.518987 8 7 0 4.750316 7.190774 3.460537 9 7 0 1.882935 7.714798 8.752391 10 7 0 -0.100252 9.168814 15.948856 11 6 0 5.168077 7.431300 1.436421 12 6 0 4.896387 5.971314 2.903404 13 6 0 4.418109 7.541552 4.817750 14 6 0 2.919271 7.320712 5.137348 15 6 0 2.016697 8.106839 4.121853 16 6 0 1.203527 7.406215 3.225189 17 6 0 0.442700 8.112314 2.303929 18 6 0 0.410115 9.510552 2.297121 19 6 0 1.250271 10.170838 3.163120 20 6 0 2.055350 9.499679 4.037477 21 6 0 2.567858 7.838284 6.474455 22 6 0 2.204843 7.114839 7.599077 23 6 0 1.744919 5.491777 9.352802 24 6 0 1.633880 6.832183 9.733936 25 6 0 1.264457 7.311063 11.075805 26 6 0 1.085533 6.428459 12.149910 27 6 0 0.734358 6.901982 13.404204 28 6 0 0.556929 8.277908 13.604453 29 6 0 0.736335 9.169563 12.537536 30 6 0 1.087036 8.685713 11.287529 31 6 0 0.194522 8.770000 14.897421 32 1 0 5.362272 7.900660 0.481602 33 1 0 4.796878 5.055694 3.467994 34 1 0 1.194169 6.323808 3.179579 35 1 0 -0.316548 10.017997 1.664582 36 1 0 2.580448 8.915160 6.605643 37 1 0 1.578713 4.609838 9.955984 38 1 0 1.225480 5.360708 12.018172 39 1 0 0.598453 6.214092 14.231602 40 1 0 0.599207 10.233973 12.694921 41 1 0 1.227773 9.367143 10.456044 42 1 0 4.677169 8.589113 4.958067 43 1 0 5.001274 6.923763 5.505824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071284 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799633 4.942230 4.255945 0.000000 5 H 2.777840 4.457071 4.581351 0.966658 0.000000 6 N 6.835539 5.664222 5.639321 4.208876 4.810201 7 N 6.513513 5.411019 3.635987 4.013764 4.674975 8 N 5.307058 5.471810 3.732313 2.864476 3.653160 9 N 2.602385 7.635493 4.766103 4.205658 4.230722 10 N 9.354795 14.603803 11.592308 11.725909 11.615010 11 C 7.265214 5.502220 4.877994 4.607101 5.207494 12 C 5.565796 5.618922 5.004854 3.048895 3.774319 13 C 4.273226 5.824781 3.009078 2.352635 3.202156 14 C 3.337017 4.917211 2.869578 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044948 2.347316 3.638014 2.787821 2.497488 17 C 6.330240 1.343591 4.104391 4.175376 3.827187 18 C 7.068095 2.372241 3.638903 5.067891 4.830271 19 C 6.706100 3.604334 2.372213 4.865896 4.817620 20 C 5.556578 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815688 2.891244 2.394652 2.673583 22 C 1.775664 6.658184 4.204382 2.869040 2.961243 23 C 1.694261 8.395149 6.632347 4.444832 4.353584 24 C 2.561577 8.533304 6.093214 4.903706 4.851043 25 C 3.994579 9.756607 7.090990 6.362630 6.286633 26 C 4.688232 10.837703 8.447367 7.314193 7.207632 27 C 6.066643 12.011465 9.458126 8.653336 8.538879 28 C 6.771051 12.215349 9.308773 9.142209 9.043038 29 C 6.317599 11.273556 8.100548 8.407194 8.334759 30 C 5.007780 10.017901 6.901926 7.023115 6.966164 31 C 8.195626 13.523389 10.550409 10.566802 10.460461 32 H 8.311272 5.798130 5.449495 5.624510 6.164703 33 H 5.001343 5.999626 5.600549 2.745903 3.465655 34 H 4.752777 2.555174 4.535727 2.437166 2.000033 35 H 8.050884 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106155 2.222070 3.376138 3.636849 37 H 2.427019 9.159384 7.700165 5.217717 5.082371 38 H 4.400673 10.878180 8.835802 7.160644 7.043125 39 H 6.755096 12.870763 10.485858 9.439299 9.310310 40 H 7.151638 11.626872 8.228186 9.036725 8.976481 41 H 4.957024 9.343363 5.957520 6.588311 6.562507 42 H 4.938737 6.226396 2.342622 3.304120 4.063138 43 H 3.917384 6.719474 3.900368 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041539 0.000000 10 N 15.577338 14.374309 13.542480 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024708 15.536569 12 C 1.319029 2.208648 1.348635 6.806708 14.330883 13 C 3.595596 2.429558 1.440637 4.683857 12.122915 14 C 4.355777 3.397678 2.486223 3.781247 11.376365 15 C 4.504434 3.317527 2.957902 4.649029 12.061810 16 C 4.477008 3.855664 3.561112 5.577346 12.911169 17 C 5.187093 4.483639 4.554397 6.619287 13.696533 18 C 5.901964 4.717993 5.056901 6.860352 13.665544 19 C 5.868075 4.241350 4.606469 6.137780 12.895852 20 C 5.216105 3.514285 3.595379 5.044397 12.109378 21 C 5.781467 4.612808 3.777049 2.381881 9.932441 22 C 6.754163 5.852232 4.859292 1.339294 8.902307 23 C 8.479314 7.989638 6.829187 2.306809 7.773879 24 C 8.883821 8.036627 7.014007 1.343305 6.862382 25 C 10.305273 9.342757 8.376037 2.437985 5.390760 26 C 11.300988 10.507911 9.461340 3.719362 4.831937 27 C 12.619350 11.728776 10.727900 4.859965 3.508611 28 C 13.029110 11.914297 11.030204 5.061412 2.592648 29 C 12.182090 10.905532 10.120256 4.214067 3.512403 30 C 10.813351 9.585309 8.770192 2.828967 4.834357 31 C 14.432660 13.264800 12.411750 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452457 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275772 4.200811 3.671069 5.784936 13.146254 35 H 6.749079 5.627291 6.073858 7.770423 14.311127 36 H 6.292053 4.771856 4.192079 2.556544 9.723483 37 H 9.196831 8.887370 7.675358 3.343944 7.714772 38 H 11.146120 10.566467 9.434338 4.079132 5.631120 39 H 13.416719 12.633404 11.584805 5.824412 3.488199 40 H 12.680744 11.251094 10.571973 4.851571 3.494552 41 H 10.218632 8.839009 8.129084 2.462096 5.654553 42 H 4.204358 2.490952 2.050195 4.792605 11.998218 43 H 3.981587 3.228276 2.077853 4.570555 11.837345 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.331999 3.274197 1.548363 0.000000 15 C 4.195127 3.786515 2.563318 1.569671 0.000000 16 C 4.349480 3.974884 3.590001 2.570495 1.398616 17 C 4.852374 4.977809 4.738032 3.845556 2.404651 18 C 5.263296 5.746339 5.127820 4.377002 2.807340 19 C 5.082889 5.567550 4.436907 3.847903 2.401389 20 C 4.553323 4.669794 3.166342 2.589204 1.395929 21 C 5.684062 4.654034 2.501230 1.476221 2.431180 22 C 6.845380 5.531854 3.580002 2.571556 3.620849 23 C 8.840183 7.194195 5.649267 4.742800 5.854506 24 C 9.038707 7.618478 5.694209 4.797865 5.767735 25 C 10.400501 9.042897 7.011555 6.164720 7.039643 26 C 11.508766 10.011466 8.130536 7.303063 8.254315 27 C 12.773639 11.333817 9.365162 8.560963 9.447651 28 C 13.039955 11.775556 9.625855 8.842440 9.595827 29 C 12.078769 10.970476 8.706376 7.933867 8.578603 30 C 10.736515 9.600660 7.366355 6.560871 7.248881 31 C 14.412733 13.183194 10.997615 10.236391 10.948651 32 H 1.081523 3.131222 4.452256 5.289667 4.948415 33 H 3.147790 1.080289 2.853909 3.382670 4.179285 34 H 4.478513 3.729202 3.815796 2.793323 2.177988 35 H 6.068292 6.714538 6.204210 5.459485 3.890339 36 H 5.968125 5.266533 2.908669 2.193845 2.672155 37 H 9.665770 7.911982 6.561902 5.689040 6.816005 38 H 11.480630 9.845171 8.172823 7.352298 8.397566 39 H 13.641103 12.118550 10.245610 9.450728 10.382723 40 H 12.469296 11.511291 9.158764 8.425360 8.946031 41 H 10.031304 9.057193 6.730630 5.944541 6.506361 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104322 2.773220 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432908 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550467 4.688783 4.990236 4.259318 2.993621 22 C 4.496491 5.669100 6.088614 5.470654 4.288917 23 C 6.442501 7.632142 8.228905 7.774989 6.664258 24 C 6.548168 7.632997 7.998592 7.380339 6.304190 25 C 7.851429 8.846643 9.090266 8.413626 7.413070 26 C 8.978896 10.009592 10.345672 9.736269 8.728374 27 C 10.202290 11.169873 11.413897 10.762499 9.809619 28 C 10.435855 11.302314 11.375268 10.634159 9.760380 29 C 9.489335 10.292265 10.251283 9.441735 8.608123 30 C 8.164068 9.024911 9.053508 8.260645 7.359580 31 C 11.794872 12.613095 12.623884 11.864686 11.042350 32 H 5.006687 5.250511 5.514682 5.408586 5.112421 33 H 4.300707 5.445809 6.360848 6.231859 5.252551 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401106 2.148686 1.088874 2.173453 3.394876 36 H 3.949721 4.870244 4.860884 3.898341 2.685678 37 H 7.298225 8.491867 9.167376 8.784964 7.691973 38 H 9.027798 10.126727 10.601173 10.077198 9.028359 39 H 11.087308 12.078778 12.382808 11.772510 10.809154 40 H 9.901376 10.606538 10.424650 9.554219 8.809703 41 H 7.492069 8.285403 8.201045 7.337109 6.473055 42 H 4.058116 5.020211 5.112478 4.179393 2.924133 43 H 4.456113 5.696085 6.169764 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551350 1.471874 0.000000 26 C 6.032883 4.736460 3.022578 2.510101 1.401679 27 C 7.229094 5.992256 4.407241 3.779534 2.422766 28 C 7.421184 6.335052 5.220190 4.269760 2.798115 29 C 6.472073 5.546782 4.968490 3.758871 2.422725 30 C 5.106530 4.161948 3.791729 2.479570 1.402130 31 C 8.800407 7.748985 6.625200 5.699866 4.228239 32 H 6.612635 7.825940 9.878571 10.032359 11.374395 33 H 4.663705 5.293824 6.643462 7.240338 8.685820 34 H 3.877740 4.602081 6.253341 6.588731 7.958014 35 H 6.017128 7.071348 9.156693 8.892022 9.919585 36 H 1.084911 2.090251 4.468170 3.875694 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940982 38 H 6.218775 4.854331 2.718675 2.747684 2.166440 39 H 8.166387 6.883474 5.063479 4.656517 3.406752 40 H 6.950475 6.186654 5.913615 4.627111 3.406977 41 H 4.470602 3.766935 4.062395 2.666906 2.147770 42 H 2.704139 3.906509 6.124155 5.929362 7.120866 43 H 2.774186 3.498321 5.239625 5.405983 6.718519 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401696 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718269 2.451655 1.430126 2.454031 3.719544 32 H 12.514284 13.762579 13.980088 12.975168 11.647404 33 H 9.541186 10.892250 11.450224 10.754930 9.385366 34 H 8.971599 10.251276 10.625562 9.791798 8.445645 35 H 11.171066 12.191500 12.097577 10.956712 9.815606 36 H 6.257583 7.326757 7.313280 6.217140 4.919652 37 H 2.892045 4.225764 5.273529 5.307081 4.315961 38 H 1.084912 2.130214 3.387227 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084215 42 H 8.324114 9.472560 9.582965 8.562444 7.277395 43 H 7.728016 8.977274 9.336686 8.525157 7.200961 31 32 33 34 35 31 C 0.000000 32 H 15.338750 0.000000 33 H 12.868937 4.163177 0.000000 34 H 12.012117 5.209475 3.830249 0.000000 35 H 13.301379 6.175076 7.350093 4.269018 0.000000 36 H 8.629443 6.802326 5.445446 4.513845 5.832917 37 H 6.606113 10.719550 7.255989 7.000373 10.079064 38 H 4.579980 12.516264 9.271109 8.890966 11.457095 39 H 2.671917 14.649266 11.611370 11.068610 13.161949 40 H 2.675442 13.315266 11.382934 10.304615 11.070394 41 H 4.598915 10.896520 8.953208 7.887329 8.949767 42 H 10.904935 4.580620 3.836626 4.519504 6.150282 43 H 10.710534 5.131029 2.772041 4.501713 7.253183 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615553 2.222881 0.000000 39 H 8.329425 4.670702 2.453711 0.000000 40 H 6.537881 6.331832 4.959730 4.303583 0.000000 41 H 4.106045 4.796371 4.300207 4.959094 2.481745 42 H 2.686457 7.100297 8.495990 10.405532 8.899115 43 H 3.321997 6.072240 7.688332 9.799371 9.056423 41 42 43 41 H 0.000000 42 H 6.536927 0.000000 43 H 6.686860 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155469 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2435515072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.chk" B after Tr= -0.000083 0.000048 -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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3179 472. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2781 81. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 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 0.000000341 0.000000003 -0.000000075 2 9 -0.000000836 -0.000000231 0.000000374 3 9 -0.000000695 0.000000162 -0.000000064 4 8 -0.000000065 0.000000143 -0.000000122 5 1 -0.000000118 -0.000000039 0.000000026 6 7 -0.000000707 0.000000458 -0.000000443 7 7 -0.000000620 0.000000477 -0.000000340 8 7 -0.000000601 0.000000360 -0.000000449 9 7 0.000000186 -0.000000055 0.000000146 10 7 0.000001182 -0.000000416 0.000000334 11 6 -0.000000845 0.000000332 -0.000000460 12 6 -0.000000299 0.000000337 -0.000000415 13 6 -0.000000247 0.000000341 -0.000000366 14 6 -0.000000265 -0.000000064 -0.000000122 15 6 -0.000000517 0.000000103 -0.000000021 16 6 -0.000000519 -0.000000158 0.000000221 17 6 -0.000000746 -0.000000174 0.000000267 18 6 -0.000001001 -0.000000155 0.000000285 19 6 -0.000000819 0.000000067 0.000000252 20 6 -0.000000554 -0.000000003 -0.000000044 21 6 -0.000000115 0.000000189 0.000000120 22 6 0.000000229 -0.000000113 -0.000000065 23 6 0.000000656 -0.000000082 0.000000078 24 6 0.000000563 -0.000000054 -0.000000058 25 6 0.000000669 -0.000000201 0.000000100 26 6 0.000000929 -0.000000187 0.000000180 27 6 0.000001090 -0.000000425 0.000000100 28 6 0.000000927 -0.000000262 0.000000239 29 6 0.000000711 -0.000000227 0.000000111 30 6 0.000000514 -0.000000133 0.000000196 31 6 0.000001050 -0.000000269 0.000000482 32 1 -0.000001018 0.000000482 -0.000000471 33 1 -0.000000210 0.000000361 -0.000000477 34 1 -0.000000396 -0.000000095 0.000000108 35 1 -0.000001079 -0.000000182 0.000000369 36 1 -0.000000212 0.000000015 -0.000000034 37 1 0.000000821 -0.000000084 0.000000039 38 1 0.000001020 -0.000000182 0.000000109 39 1 0.000001258 -0.000000308 0.000000236 40 1 0.000000574 -0.000000237 0.000000285 41 1 0.000000345 -0.000000169 0.000000197 42 1 -0.000000444 0.000000324 -0.000000350 43 1 -0.000000138 0.000000352 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000041 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= 3.41D-11 DEPred=-1.79D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.83038208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53930 0.46070 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 3.35552 -0.00000 -0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R4 2.57862 -0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 0.00000 0.00000 0.00000 0.00000 1.82672 R6 2.66490 -0.00000 -0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 -0.00000 -0.00000 -0.00000 -0.00000 2.49260 R9 2.55521 -0.00000 -0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 0.00000 0.00000 0.00000 0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 -0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 0.00000 -0.00000 0.00000 0.00000 2.53090 R14 2.53848 -0.00000 -0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.92598 0.00000 0.00000 0.00000 0.00000 2.92598 R19 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 0.00000 -0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 -0.00000 -0.00000 -0.00000 2.63792 R25 2.62267 0.00000 0.00000 0.00000 0.00000 2.62267 R26 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R27 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R28 2.59918 0.00000 0.00000 0.00000 0.00000 2.59918 R29 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 -0.00000 -0.00000 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1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A5 1.91508 0.00000 0.00000 0.00000 0.00000 1.91508 A6 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 -0.00000 0.00000 1.96000 A9 2.01222 0.00000 0.00000 0.00000 0.00000 2.01222 A10 2.15047 -0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 -0.00000 -0.00000 -0.00000 -0.00000 2.12047 A12 1.92608 -0.00000 -0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 -0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 -0.00000 -0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 0.00000 -0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 -0.00000 -0.00000 -0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 -0.00000 -0.00000 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0.00000 2.10622 A60 2.07013 -0.00000 -0.00000 0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 0.00000 -0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 -0.00000 0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 -0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A68 2.09152 0.00000 -0.00000 0.00000 -0.00000 2.09152 A69 2.10088 0.00000 -0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 0.00000 0.00000 -0.00000 0.00000 2.10673 A71 2.07597 0.00000 -0.00000 0.00000 -0.00000 2.07597 A72 2.10049 -0.00000 -0.00000 0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 -0.00000 -0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 0.00000 0.00000 -0.00000 0.00000 3.08539 D3 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 0.00000 0.00000 0.00000 0.00000 3.13072 D5 -2.89545 0.00000 0.00000 -0.00000 0.00000 -2.89545 D6 -0.80122 -0.00000 0.00000 -0.00000 -0.00000 -0.80122 D7 1.26808 0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 -0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 -0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 -0.00000 -0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 -0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 -0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 -0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 -0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 0.00000 -0.00000 0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 D21 -0.32821 0.00000 0.00000 0.00000 0.00000 -0.32821 D22 -2.40493 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0.00000 -0.00000 -0.00000 -0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 0.00000 0.00000 0.00000 0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D63 -3.11150 -0.00000 -0.00000 -0.00000 -0.00000 -3.11150 D64 0.10098 -0.00000 -0.00000 -0.00000 -0.00000 0.10098 D65 0.09606 0.00000 -0.00000 -0.00000 -0.00000 0.09605 D66 -2.97466 -0.00000 -0.00000 -0.00000 -0.00000 -2.97466 D67 -0.04177 0.00000 0.00000 0.00000 0.00000 -0.04177 D68 3.02558 0.00000 0.00000 0.00000 0.00000 3.02558 D69 3.05053 0.00000 0.00000 0.00000 0.00000 3.05054 D70 -0.04456 -0.00000 0.00000 0.00000 0.00000 -0.04456 D71 0.07893 -0.00000 -0.00000 -0.00000 -0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 -0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 -0.00000 0.00000 0.01105 D75 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 -0.00000 0.00000 -0.00000 0.00000 3.13774 D77 -3.12333 0.00000 -0.00001 0.00000 -0.00001 -3.12334 D78 0.00648 -0.00000 -0.00000 0.00000 -0.00000 0.00648 D79 -3.06455 -0.00000 -0.00004 0.00000 -0.00004 -3.06459 D80 0.07648 -0.00000 -0.00004 0.00000 -0.00004 0.07644 D81 0.08940 -0.00000 -0.00005 0.00000 -0.00005 0.08935 D82 -3.05275 -0.00000 -0.00005 0.00000 -0.00005 -3.05280 D83 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 -0.00000 -0.00000 -0.00000 0.00987 D85 0.00338 0.00000 -0.00000 0.00000 -0.00000 0.00338 D86 -3.13116 -0.00000 -0.00001 0.00000 -0.00001 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 -0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 -0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 -0.00000 0.00000 3.13342 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D97 3.13793 0.00000 0.00000 -0.00000 0.00000 3.13793 D98 -0.00249 0.00000 0.00000 -0.00000 0.00000 -0.00248 D99 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D103 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.069541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185007 5.343645 7.723416 2 9 0 -0.334113 7.422728 1.451694 3 9 0 2.955973 10.171521 4.811727 4 8 0 2.720111 5.928160 5.038281 5 1 0 1.770428 5.750533 5.006992 6 7 0 5.167097 6.083867 1.617368 7 7 0 4.921049 8.146123 2.518989 8 7 0 4.750316 7.190785 3.460537 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100248 9.168816 15.948857 11 6 0 5.168076 7.431314 1.436422 12 6 0 4.896390 5.971326 2.903404 13 6 0 4.418108 7.541561 4.817751 14 6 0 2.919270 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121852 16 6 0 1.203528 7.406203 3.225188 17 6 0 0.442697 8.112296 2.303926 18 6 0 0.410105 9.510534 2.297116 19 6 0 1.250256 10.170826 3.163114 20 6 0 2.055338 9.499674 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204844 7.114839 7.599078 23 6 0 1.744929 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085487 6.428455 12.149900 27 6 0 0.734313 6.901979 13.404194 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736383 9.169568 12.537548 30 6 0 1.087082 8.685717 11.287540 31 6 0 0.194525 8.770002 14.897422 32 1 0 5.362271 7.900676 0.481603 33 1 0 4.796883 5.055705 3.467992 34 1 0 1.194177 6.323795 3.179580 35 1 0 -0.316559 10.017974 1.664574 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578732 4.609837 9.955988 38 1 0 1.225394 5.360699 12.018154 39 1 0 0.598371 6.214086 14.231583 40 1 0 0.599292 10.233981 12.694941 41 1 0 1.227855 9.367150 10.456064 42 1 0 4.677162 8.589123 4.958068 43 1 0 5.001276 6.923776 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071283 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411021 3.635987 4.013767 4.674978 8 N 5.307058 5.471807 3.732313 2.864478 3.653161 9 N 2.602385 7.635495 4.766103 4.205658 4.230723 10 N 9.354796 14.603809 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207495 12 C 5.565797 5.618914 5.004853 3.048895 3.774318 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044948 2.347316 3.638015 2.787820 2.497487 17 C 6.330240 1.343591 4.104391 4.175375 3.827186 18 C 7.068095 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817620 20 C 5.556578 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658185 4.204382 2.869040 2.961243 23 C 1.694261 8.395150 6.632347 4.444831 4.353584 24 C 2.561577 8.533305 6.093214 4.903706 4.851043 25 C 3.994579 9.756609 7.090989 6.362629 6.286634 26 C 4.688232 10.837687 8.447369 7.314193 7.207625 27 C 6.066643 12.011451 9.458127 8.653335 8.538874 28 C 6.771052 12.215354 9.308771 9.142209 9.043040 29 C 6.317600 11.273578 8.100543 8.407194 8.334766 30 C 5.007781 10.017924 6.901922 7.023115 6.966173 31 C 8.195627 13.523395 10.550407 10.566802 10.460462 32 H 8.311273 5.798129 5.449493 5.624513 6.164706 33 H 5.001343 5.999614 5.600548 2.745900 3.465651 34 H 4.752776 2.555174 4.535727 2.437164 2.000032 35 H 8.050885 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159386 7.700164 5.217716 5.082371 38 H 4.400673 10.878148 8.835807 7.160643 7.043112 39 H 6.755096 12.870739 10.485861 9.439297 9.310300 40 H 7.151639 11.626908 8.228178 9.036725 8.976493 41 H 4.957026 9.343404 5.957511 6.588312 6.562522 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917384 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041538 0.000000 10 N 15.577337 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061811 16 C 4.477001 3.855666 3.561109 5.577347 12.911173 17 C 5.187084 4.483640 4.554394 6.619289 13.696538 18 C 5.901955 4.717992 5.056897 6.860355 13.665550 19 C 5.868067 4.241349 4.606466 6.137783 12.895856 20 C 5.216100 3.514284 3.595376 5.044399 12.109380 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300996 10.507919 9.461350 3.719363 4.831937 27 C 12.619356 11.728782 10.727907 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182082 10.905521 10.120245 4.214065 3.512403 30 C 10.813343 9.585299 8.770181 2.828965 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784937 13.146258 35 H 6.749068 5.627290 6.073854 7.770428 14.311135 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675357 3.343944 7.714774 38 H 11.146136 10.566484 9.434357 4.079135 5.631120 39 H 13.416730 12.633415 11.584818 5.824413 3.488199 40 H 12.680730 11.251077 10.571956 4.851568 3.494553 41 H 10.218617 8.838990 8.129064 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570555 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620850 23 C 8.840184 7.194195 5.649267 4.742800 5.854507 24 C 9.038707 7.618478 5.694209 4.797864 5.767736 25 C 10.400501 9.042897 7.011554 6.164719 7.039644 26 C 11.508773 10.011476 8.130546 7.303065 8.254312 27 C 12.773645 11.333825 9.365170 8.560964 9.447648 28 C 13.039953 11.775556 9.625853 8.842440 9.595828 29 C 12.078759 10.970467 8.706364 7.933865 8.578610 30 C 10.736506 9.600651 7.366342 6.560869 7.248888 31 C 14.412731 13.183194 10.997613 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714529 6.204209 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689039 6.816006 38 H 11.480646 9.845189 8.172844 7.352302 8.397559 39 H 13.641114 12.118562 10.245625 9.450730 10.382717 40 H 12.469281 11.511276 9.158745 8.425356 8.946041 41 H 10.031288 9.057177 6.730606 5.944537 6.506374 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669102 6.088616 5.470656 4.288918 23 C 6.442502 7.632143 8.228907 7.774991 6.664259 24 C 6.548169 7.632999 7.998594 7.380341 6.304192 25 C 7.851431 8.846645 9.090269 8.413628 7.413072 26 C 8.978887 10.009580 10.345661 9.736263 8.728371 27 C 10.202282 11.169863 11.413889 10.762494 9.809617 28 C 10.435857 11.302318 11.375273 10.634163 9.760382 29 C 9.489348 10.292283 10.251301 9.441748 8.608129 30 C 8.164082 9.024930 9.053527 8.260659 7.359587 31 C 11.794875 12.613100 12.623889 11.864690 11.042352 32 H 5.006686 5.250510 5.514678 5.408581 5.112418 33 H 4.300697 5.445799 6.360838 6.231852 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298226 8.491868 9.167379 8.784966 7.691974 38 H 9.027780 10.126703 10.601151 10.077186 9.028354 39 H 11.087294 12.078760 12.382792 11.772501 10.809150 40 H 9.901396 10.606567 10.424680 9.554238 8.809712 41 H 7.492094 8.285438 8.201080 7.337133 6.473067 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878572 10.032360 11.374394 33 H 4.663704 5.293823 6.643463 7.240339 8.685821 34 H 3.877741 4.602082 6.253342 6.588732 7.958016 35 H 6.017130 7.071351 9.156696 8.892025 9.919590 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470596 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929360 7.120864 43 H 2.774187 3.498321 5.239626 5.405984 6.718519 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514291 13.762585 13.980086 12.975159 11.647395 33 H 9.541196 10.892259 11.450225 10.754923 9.385358 34 H 8.971589 10.251268 10.625565 9.791811 8.445659 35 H 11.171054 12.191490 12.097584 10.956735 9.815630 36 H 6.257586 7.326758 7.313278 6.217136 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324125 9.472569 9.582961 8.562428 7.277377 43 H 7.728032 8.977287 9.336685 8.525141 7.200944 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012121 5.209476 3.830238 0.000000 35 H 13.301387 6.175070 7.350083 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000374 10.079068 38 H 4.579980 12.516279 9.271128 8.890945 11.457069 39 H 2.671917 14.649276 11.611384 11.068595 13.161930 40 H 2.675443 13.315251 11.382921 10.304637 11.070431 41 H 4.598915 10.896504 8.953193 7.887354 8.949809 42 H 10.904930 4.580619 3.836626 4.519504 6.150282 43 H 10.710533 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222874 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537873 6.331837 4.959730 4.303583 0.000000 41 H 4.106035 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496013 10.405548 8.899089 43 H 3.321998 6.072238 7.688363 9.799393 9.056397 41 42 43 41 H 0.000000 42 H 6.536896 0.000000 43 H 6.686827 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436246759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2845 1261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3297 3196. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000000012 -0.000000030 2 9 -0.000000806 -0.000000214 0.000000380 3 9 -0.000000609 0.000000138 -0.000000073 4 8 -0.000000091 0.000000097 -0.000000105 5 1 -0.000000069 -0.000000021 0.000000033 6 7 -0.000000626 0.000000434 -0.000000486 7 7 -0.000000730 0.000000383 -0.000000412 8 7 -0.000000479 0.000000358 -0.000000388 9 7 0.000000264 -0.000000061 0.000000045 10 7 0.000001187 -0.000000403 0.000000353 11 6 -0.000000811 0.000000434 -0.000000459 12 6 -0.000000415 0.000000386 -0.000000435 13 6 -0.000000315 0.000000285 -0.000000343 14 6 -0.000000230 0.000000117 -0.000000126 15 6 -0.000000488 -0.000000001 0.000000033 16 6 -0.000000539 -0.000000050 0.000000142 17 6 -0.000000752 -0.000000126 0.000000273 18 6 -0.000000925 -0.000000157 0.000000297 19 6 -0.000000893 -0.000000035 0.000000153 20 6 -0.000000673 0.000000010 0.000000041 21 6 -0.000000095 0.000000058 -0.000000065 22 6 0.000000159 -0.000000010 -0.000000006 23 6 0.000000618 -0.000000080 0.000000031 24 6 0.000000515 -0.000000104 0.000000072 25 6 0.000000667 -0.000000169 0.000000136 26 6 0.000000941 -0.000000196 0.000000121 27 6 0.000001084 -0.000000334 0.000000188 28 6 0.000000943 -0.000000300 0.000000224 29 6 0.000000672 -0.000000209 0.000000180 30 6 0.000000537 -0.000000213 0.000000157 31 6 0.000001040 -0.000000302 0.000000434 32 1 -0.000001012 0.000000471 -0.000000482 33 1 -0.000000222 0.000000358 -0.000000434 34 1 -0.000000416 -0.000000059 0.000000129 35 1 -0.000001078 -0.000000219 0.000000417 36 1 -0.000000204 0.000000055 -0.000000043 37 1 0.000000815 -0.000000112 0.000000045 38 1 0.000001034 -0.000000179 0.000000115 39 1 0.000001267 -0.000000294 0.000000235 40 1 0.000000563 -0.000000253 0.000000287 41 1 0.000000329 -0.000000161 0.000000174 42 1 -0.000000411 0.000000331 -0.000000366 43 1 -0.000000135 0.000000358 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000011 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= -5.78D-11 DEPred=-1.07D-11 R= 5.40D+00 Trust test= 5.40D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00085 0.00357 0.00422 0.00474 0.00877 Eigenvalues --- 0.01243 0.01506 0.01533 0.01708 0.01787 Eigenvalues --- 0.01818 0.01882 0.01954 0.02021 0.02060 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02161 Eigenvalues --- 0.02170 0.02178 0.02201 0.02208 0.02272 Eigenvalues --- 0.02292 0.02325 0.02400 0.02483 0.02508 Eigenvalues --- 0.02554 0.03483 0.04564 0.04735 0.04954 Eigenvalues --- 0.05517 0.06187 0.06413 0.07255 0.07399 Eigenvalues --- 0.07855 0.08247 0.09477 0.12599 0.12808 Eigenvalues --- 0.15496 0.15577 0.15825 0.15907 0.15974 Eigenvalues --- 0.15993 0.16003 0.16007 0.16032 0.16116 Eigenvalues --- 0.16229 0.16607 0.19075 0.20649 0.22041 Eigenvalues --- 0.22558 0.22933 0.23184 0.23325 0.23688 Eigenvalues --- 0.23898 0.24348 0.24552 0.24777 0.24907 Eigenvalues --- 0.25074 0.25148 0.25516 0.25836 0.26104 Eigenvalues --- 0.27154 0.28434 0.31894 0.33636 0.34109 Eigenvalues --- 0.34454 0.34567 0.34960 0.35208 0.35324 Eigenvalues --- 0.35359 0.35399 0.35457 0.35563 0.35700 Eigenvalues --- 0.35865 0.35953 0.36358 0.36518 0.39611 Eigenvalues --- 0.40323 0.40773 0.41071 0.41742 0.42395 Eigenvalues --- 0.43288 0.43709 0.44559 0.45363 0.45630 Eigenvalues --- 0.46179 0.46461 0.46676 0.46946 0.48865 Eigenvalues --- 0.49510 0.50613 0.51574 0.52131 0.52152 Eigenvalues --- 0.53206 0.54108 0.54709 0.55970 0.56853 Eigenvalues --- 0.59901 0.66167 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-6.51335047D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.49501491D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 0.00000 0.00000 3.35552 R2 3.20169 -0.00000 0.00000 -0.00000 -0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 0.00000 0.00000 2.57862 R5 1.82672 -0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 -0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 0.00000 0.00000 0.00000 0.00000 2.54855 R12 2.72241 -0.00000 0.00000 -0.00000 -0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 -0.00000 0.00000 -0.00000 -0.00000 2.53848 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 -0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 -0.00000 -0.00000 2.96625 R22 2.78965 0.00000 0.00000 0.00000 0.00000 2.78965 R23 2.64300 -0.00000 0.00000 -0.00000 -0.00000 2.64300 R24 2.63792 0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 0.00000 0.00000 0.00000 0.00000 2.57939 R31 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R33 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R34 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R35 2.78144 -0.00000 0.00000 -0.00000 -0.00000 2.78144 R36 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R37 2.64964 -0.00000 0.00000 -0.00000 -0.00000 2.64964 R38 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R39 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R42 2.64936 0.00000 0.00000 0.00000 0.00000 2.64936 R43 2.70255 0.00000 0.00000 0.00000 0.00000 2.70255 R44 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 -0.00000 -0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 0.00000 0.00000 0.00000 0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 -0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 0.00000 0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 -0.00000 0.00000 -0.00000 -0.00000 2.14184 A15 1.96378 -0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 0.00000 0.00000 1.87651 A17 1.90958 -0.00000 0.00000 -0.00000 -0.00000 1.90958 A18 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 0.00000 0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 -0.00000 0.00000 -0.00000 -0.00000 1.83699 A22 1.94754 0.00000 0.00000 0.00000 0.00000 1.94754 A23 1.95652 -0.00000 0.00000 -0.00000 -0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A35 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A36 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 A37 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 -0.00000 0.00000 -0.00000 -0.00000 2.15277 A39 2.12651 -0.00000 0.00000 -0.00000 -0.00000 2.12651 A40 2.06604 0.00000 0.00000 -0.00000 -0.00000 2.06604 A41 2.10676 -0.00000 0.00000 -0.00000 -0.00000 2.10676 A42 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 -0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A49 1.94621 0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 1.99990 0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A58 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 -0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A62 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A63 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A64 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A70 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A72 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00515 0.00000 0.00000 -0.00000 -0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08539 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 0.00000 0.00000 0.00000 0.00000 3.13072 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89545 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D9 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D10 -0.00506 0.00000 0.00000 0.00000 0.00000 -0.00506 D11 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11171 0.00000 0.00000 0.00000 0.00000 -3.11171 D14 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D15 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D16 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D17 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D18 3.11010 -0.00000 0.00000 -0.00000 -0.00000 3.11010 D19 -0.03113 -0.00000 0.00000 -0.00000 -0.00000 -0.03113 D20 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 D21 -0.32821 -0.00000 0.00000 -0.00000 -0.00000 -0.32821 D22 -2.40492 0.00000 0.00000 -0.00000 -0.00000 -2.40492 D23 -1.31343 0.00000 0.00000 -0.00000 -0.00000 -1.31343 D24 2.85436 -0.00000 0.00000 -0.00000 -0.00000 2.85436 D25 0.77764 0.00000 0.00000 -0.00000 -0.00000 0.77764 D26 0.01058 -0.00000 0.00000 0.00000 0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08207 D28 -0.01197 -0.00000 0.00000 -0.00000 -0.00000 -0.01197 D29 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 -0.00000 -0.00000 1.13676 D31 -0.96894 -0.00000 0.00000 -0.00000 -0.00000 -0.96894 D32 -3.02057 -0.00000 0.00000 -0.00000 -0.00000 -3.02057 D33 -3.05543 0.00000 0.00000 -0.00000 -0.00000 -3.05543 D34 1.12205 -0.00000 0.00000 -0.00000 -0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 -0.00000 -0.00000 -0.92959 D36 -0.97043 0.00000 0.00000 -0.00000 -0.00000 -0.97043 D37 -3.07614 -0.00000 0.00000 -0.00000 -0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 -0.00000 -0.00000 1.15541 D39 -0.05338 -0.00000 0.00000 -0.00000 -0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 -0.00000 -0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 -0.00000 -0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 -0.00000 -0.00000 -1.09505 D43 -2.18649 0.00000 0.00000 -0.00000 -0.00000 -2.18649 D44 1.01655 0.00000 0.00000 -0.00000 -0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 0.00000 -0.00000 -0.00000 2.23514 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 0.00000 0.00000 0.00000 0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 0.00000 0.00000 -0.03585 D53 -0.02390 0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 -0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 -0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 0.00000 0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 -0.00000 -0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09605 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D78 0.00648 0.00000 0.00000 -0.00000 -0.00000 0.00648 D79 -3.06459 -0.00000 0.00000 -0.00000 -0.00000 -3.06459 D80 0.07644 0.00000 0.00000 -0.00000 -0.00000 0.07644 D81 0.08935 -0.00000 0.00000 -0.00000 -0.00000 0.08935 D82 -3.05280 -0.00000 0.00000 -0.00000 -0.00000 -3.05280 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00000 -0.00000 0.00987 D85 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 -0.00000 0.00000 -0.00000 -0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D89 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D91 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D94 -0.00570 -0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D103 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D104 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-3.898571D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7757 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6943 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3436 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3645 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9667 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4102 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.319 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3522 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3206 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3486 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4406 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3393 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3433 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1625 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5484 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0882 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0932 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5697 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4762 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3986 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3959 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3879 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0834 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3986 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3754 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0889 -DE/DX = 0.0 ! ! R30 R(19,20) 1.365 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.398 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0813 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4719 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4017 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4021 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3859 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0846 -DE/DX = 0.0 ! ! R42 R(28,29) 1.402 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4301 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3855 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0278 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.8126 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3846 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2405 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7257 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8701 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3702 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2998 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2919 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2129 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.494 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3563 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9254 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7183 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5166 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5162 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4108 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.946 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8095 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.624 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2516 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5858 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1003 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5881 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.5545 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8733 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8808 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5268 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5014 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3034 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1738 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3996 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4821 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.77 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6431 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.5569 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9647 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3447 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.8403 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.3752 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.7085 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.8643 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9131 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0503 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0331 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.5726 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4898 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8714 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5099 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3361 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1514 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.586 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9283 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4824 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7212 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2356 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0433 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.712 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6772 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6096 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7852 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3634 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8513 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9595 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.934 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1065 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7932 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8355 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3713 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7066 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.944 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3493 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9377 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9885 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2951 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.78 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0835 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3771 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.8968 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.9068 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.6559 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.16 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7549 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2899 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6885 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2154 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.2877 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0331 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5694 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3362 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6432 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.1958 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7837 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.3984 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.8049 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.7919 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2541 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5426 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.5556 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.606 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5898 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6857 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9482 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.1318 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.5161 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.066 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.0635 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.2886 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.2613 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.6018 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.2497 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2004 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.0587 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5375 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.7374 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7415 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.2769 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2442 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.1749 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.1044 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.5783 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.1423 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.0638 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.2156 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.9539 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0541 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3691 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.5307 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.5728 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0307 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.9532 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.4433 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.901 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.633 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.044 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6879 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.2756 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.7856 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.5035 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.4353 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3934 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.3529 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7828 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5528 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.5221 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6584 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1862 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6332 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4537 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7791 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9542 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3711 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.5882 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.3796 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.1196 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.9125 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8384 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5653 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1936 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4026 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8555 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0893 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1758 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8795 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0726 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9311 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5319 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3266 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0688 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9985 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7904 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1423 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0864 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9564 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.981 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0238 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0372 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9811 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9198 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185007 5.343645 7.723416 2 9 0 -0.334113 7.422728 1.451694 3 9 0 2.955973 10.171521 4.811727 4 8 0 2.720111 5.928160 5.038281 5 1 0 1.770428 5.750533 5.006992 6 7 0 5.167097 6.083867 1.617368 7 7 0 4.921049 8.146123 2.518989 8 7 0 4.750316 7.190785 3.460537 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100248 9.168816 15.948857 11 6 0 5.168076 7.431314 1.436422 12 6 0 4.896390 5.971326 2.903404 13 6 0 4.418108 7.541561 4.817751 14 6 0 2.919270 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121852 16 6 0 1.203528 7.406203 3.225188 17 6 0 0.442697 8.112296 2.303926 18 6 0 0.410105 9.510534 2.297116 19 6 0 1.250256 10.170826 3.163114 20 6 0 2.055338 9.499674 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204844 7.114839 7.599078 23 6 0 1.744929 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085487 6.428455 12.149900 27 6 0 0.734313 6.901979 13.404194 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736383 9.169568 12.537548 30 6 0 1.087082 8.685717 11.287540 31 6 0 0.194525 8.770002 14.897422 32 1 0 5.362271 7.900676 0.481603 33 1 0 4.796883 5.055705 3.467992 34 1 0 1.194177 6.323795 3.179580 35 1 0 -0.316559 10.017974 1.664574 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578732 4.609837 9.955988 38 1 0 1.225394 5.360699 12.018154 39 1 0 0.598371 6.214086 14.231583 40 1 0 0.599292 10.233981 12.694941 41 1 0 1.227855 9.367150 10.456064 42 1 0 4.677162 8.589123 4.958068 43 1 0 5.001276 6.923776 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071283 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411021 3.635987 4.013767 4.674978 8 N 5.307058 5.471807 3.732313 2.864478 3.653161 9 N 2.602385 7.635495 4.766103 4.205658 4.230723 10 N 9.354796 14.603809 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207495 12 C 5.565797 5.618914 5.004853 3.048895 3.774318 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044948 2.347316 3.638015 2.787820 2.497487 17 C 6.330240 1.343591 4.104391 4.175375 3.827186 18 C 7.068095 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817620 20 C 5.556578 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658185 4.204382 2.869040 2.961243 23 C 1.694261 8.395150 6.632347 4.444831 4.353584 24 C 2.561577 8.533305 6.093214 4.903706 4.851043 25 C 3.994579 9.756609 7.090989 6.362629 6.286634 26 C 4.688232 10.837687 8.447369 7.314193 7.207625 27 C 6.066643 12.011451 9.458127 8.653335 8.538874 28 C 6.771052 12.215354 9.308771 9.142209 9.043040 29 C 6.317600 11.273578 8.100543 8.407194 8.334766 30 C 5.007781 10.017924 6.901922 7.023115 6.966173 31 C 8.195627 13.523395 10.550407 10.566802 10.460462 32 H 8.311273 5.798129 5.449493 5.624513 6.164706 33 H 5.001343 5.999614 5.600548 2.745900 3.465651 34 H 4.752776 2.555174 4.535727 2.437164 2.000032 35 H 8.050885 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159386 7.700164 5.217716 5.082371 38 H 4.400673 10.878148 8.835807 7.160643 7.043112 39 H 6.755096 12.870739 10.485861 9.439297 9.310300 40 H 7.151639 11.626908 8.228178 9.036725 8.976493 41 H 4.957026 9.343404 5.957511 6.588312 6.562522 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917384 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041538 0.000000 10 N 15.577337 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061811 16 C 4.477001 3.855666 3.561109 5.577347 12.911173 17 C 5.187084 4.483640 4.554394 6.619289 13.696538 18 C 5.901955 4.717992 5.056897 6.860355 13.665550 19 C 5.868067 4.241349 4.606466 6.137783 12.895856 20 C 5.216100 3.514284 3.595376 5.044399 12.109380 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300996 10.507919 9.461350 3.719363 4.831937 27 C 12.619356 11.728782 10.727907 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182082 10.905521 10.120245 4.214065 3.512403 30 C 10.813343 9.585299 8.770181 2.828965 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784937 13.146258 35 H 6.749068 5.627290 6.073854 7.770428 14.311135 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675357 3.343944 7.714774 38 H 11.146136 10.566484 9.434357 4.079135 5.631120 39 H 13.416730 12.633415 11.584818 5.824413 3.488199 40 H 12.680730 11.251077 10.571956 4.851568 3.494553 41 H 10.218617 8.838990 8.129064 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570555 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620850 23 C 8.840184 7.194195 5.649267 4.742800 5.854507 24 C 9.038707 7.618478 5.694209 4.797864 5.767736 25 C 10.400501 9.042897 7.011554 6.164719 7.039644 26 C 11.508773 10.011476 8.130546 7.303065 8.254312 27 C 12.773645 11.333825 9.365170 8.560964 9.447648 28 C 13.039953 11.775556 9.625853 8.842440 9.595828 29 C 12.078759 10.970467 8.706364 7.933865 8.578610 30 C 10.736506 9.600651 7.366342 6.560869 7.248888 31 C 14.412731 13.183194 10.997613 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714529 6.204209 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689039 6.816006 38 H 11.480646 9.845189 8.172844 7.352302 8.397559 39 H 13.641114 12.118562 10.245625 9.450730 10.382717 40 H 12.469281 11.511276 9.158745 8.425356 8.946041 41 H 10.031288 9.057177 6.730606 5.944537 6.506374 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669102 6.088616 5.470656 4.288918 23 C 6.442502 7.632143 8.228907 7.774991 6.664259 24 C 6.548169 7.632999 7.998594 7.380341 6.304192 25 C 7.851431 8.846645 9.090269 8.413628 7.413072 26 C 8.978887 10.009580 10.345661 9.736263 8.728371 27 C 10.202282 11.169863 11.413889 10.762494 9.809617 28 C 10.435857 11.302318 11.375273 10.634163 9.760382 29 C 9.489348 10.292283 10.251301 9.441748 8.608129 30 C 8.164082 9.024930 9.053527 8.260659 7.359587 31 C 11.794875 12.613100 12.623889 11.864690 11.042352 32 H 5.006686 5.250510 5.514678 5.408581 5.112418 33 H 4.300697 5.445799 6.360838 6.231852 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298226 8.491868 9.167379 8.784966 7.691974 38 H 9.027780 10.126703 10.601151 10.077186 9.028354 39 H 11.087294 12.078760 12.382792 11.772501 10.809150 40 H 9.901396 10.606567 10.424680 9.554238 8.809712 41 H 7.492094 8.285438 8.201080 7.337133 6.473067 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878572 10.032360 11.374394 33 H 4.663704 5.293823 6.643463 7.240339 8.685821 34 H 3.877741 4.602082 6.253342 6.588732 7.958016 35 H 6.017130 7.071351 9.156696 8.892025 9.919590 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470596 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929360 7.120864 43 H 2.774187 3.498321 5.239626 5.405984 6.718519 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514291 13.762585 13.980086 12.975159 11.647395 33 H 9.541196 10.892259 11.450225 10.754923 9.385358 34 H 8.971589 10.251268 10.625565 9.791811 8.445659 35 H 11.171054 12.191490 12.097584 10.956735 9.815630 36 H 6.257586 7.326758 7.313278 6.217136 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324125 9.472569 9.582961 8.562428 7.277377 43 H 7.728032 8.977287 9.336685 8.525141 7.200944 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012121 5.209476 3.830238 0.000000 35 H 13.301387 6.175070 7.350083 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000374 10.079068 38 H 4.579980 12.516279 9.271128 8.890945 11.457069 39 H 2.671917 14.649276 11.611384 11.068595 13.161930 40 H 2.675443 13.315251 11.382921 10.304637 11.070431 41 H 4.598915 10.896504 8.953193 7.887354 8.949809 42 H 10.904930 4.580619 3.836626 4.519504 6.150282 43 H 10.710533 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222874 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537873 6.331837 4.959730 4.303583 0.000000 41 H 4.106035 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496013 10.405548 8.899089 43 H 3.321998 6.072238 7.688363 9.799393 9.056397 41 42 43 41 H 0.000000 42 H 6.536896 0.000000 43 H 6.686827 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04310 -24.75922 -24.75825 -19.24185 -14.46686 Alpha occ. eigenvalues -- -14.40864 -14.39607 -14.38246 -14.36420 -10.33008 Alpha occ. eigenvalues -- -10.31798 -10.30508 -10.29919 -10.29641 -10.29205 Alpha occ. eigenvalues -- -10.27875 -10.27846 -10.27754 -10.27661 -10.26608 Alpha occ. eigenvalues -- -10.26453 -10.25859 -10.25678 -10.25423 -10.25256 Alpha occ. eigenvalues -- -10.25099 -10.24471 -10.23387 -10.22737 -10.21265 Alpha occ. eigenvalues -- -8.05849 -6.00481 -6.00113 -5.99888 -1.24694 Alpha occ. eigenvalues -- -1.24011 -1.11072 -1.09904 -1.02512 -0.93797 Alpha occ. eigenvalues -- -0.93227 -0.91147 -0.89504 -0.87065 -0.85907 Alpha occ. eigenvalues -- -0.85691 -0.82939 -0.79778 -0.79555 -0.77066 Alpha occ. eigenvalues -- -0.76247 -0.73968 -0.69164 -0.68108 -0.65452 Alpha occ. eigenvalues -- -0.65041 -0.63557 -0.62971 -0.62121 -0.61020 Alpha occ. eigenvalues -- -0.59708 -0.58727 -0.56938 -0.56263 -0.55117 Alpha occ. eigenvalues -- -0.54276 -0.53369 -0.52084 -0.51494 -0.50903 Alpha occ. eigenvalues -- -0.49596 -0.48436 -0.48073 -0.47623 -0.47272 Alpha occ. eigenvalues -- -0.46903 -0.46072 -0.45775 -0.45034 -0.44900 Alpha occ. eigenvalues -- -0.44010 -0.43875 -0.43389 -0.42889 -0.42611 Alpha occ. eigenvalues -- -0.42030 -0.40242 -0.40109 -0.38873 -0.38710 Alpha occ. eigenvalues -- -0.38078 -0.37852 -0.37515 -0.36290 -0.35154 Alpha occ. eigenvalues -- -0.34251 -0.33756 -0.33619 -0.32780 -0.32084 Alpha occ. eigenvalues -- -0.30315 -0.29420 -0.29026 -0.27923 -0.27179 Alpha occ. eigenvalues -- -0.26887 -0.24736 -0.19702 Alpha virt. eigenvalues -- -0.16113 -0.08021 -0.03274 -0.02220 -0.00444 Alpha virt. eigenvalues -- 0.00074 0.00677 0.00775 0.02811 0.03089 Alpha virt. eigenvalues -- 0.05316 0.05933 0.07702 0.09630 0.09782 Alpha virt. eigenvalues -- 0.10289 0.11118 0.12243 0.13500 0.13840 Alpha virt. eigenvalues -- 0.14387 0.14901 0.15337 0.15977 0.16588 Alpha virt. eigenvalues -- 0.17034 0.17258 0.17517 0.17995 0.18612 Alpha virt. eigenvalues -- 0.19570 0.19921 0.20446 0.21484 0.21964 Alpha virt. eigenvalues -- 0.22921 0.23457 0.24617 0.25231 0.26371 Alpha virt. eigenvalues -- 0.26872 0.28091 0.28911 0.29593 0.30870 Alpha virt. eigenvalues -- 0.31694 0.32531 0.33642 0.34310 0.34841 Alpha virt. eigenvalues -- 0.35757 0.36734 0.38156 0.39723 0.40040 Alpha virt. eigenvalues -- 0.40842 0.43230 0.44045 0.44831 0.46633 Alpha virt. eigenvalues -- 0.47556 0.48047 0.49091 0.49257 0.49616 Alpha virt. eigenvalues -- 0.50249 0.51114 0.51929 0.52830 0.53335 Alpha virt. eigenvalues -- 0.53442 0.53736 0.54177 0.54548 0.55269 Alpha virt. eigenvalues -- 0.55917 0.56114 0.57168 0.57188 0.57494 Alpha virt. eigenvalues -- 0.58298 0.58923 0.59071 0.59561 0.59583 Alpha virt. eigenvalues -- 0.60188 0.61150 0.61824 0.62153 0.62233 Alpha virt. eigenvalues -- 0.63565 0.64062 0.64733 0.65326 0.66049 Alpha virt. eigenvalues -- 0.66099 0.66343 0.66633 0.67128 0.68070 Alpha virt. eigenvalues -- 0.70105 0.70198 0.70584 0.71274 0.71949 Alpha virt. eigenvalues -- 0.72276 0.72607 0.73598 0.74318 0.75369 Alpha virt. eigenvalues -- 0.75881 0.76810 0.77173 0.77454 0.78078 Alpha virt. eigenvalues -- 0.78606 0.78771 0.79371 0.79995 0.80590 Alpha virt. eigenvalues -- 0.81615 0.82231 0.82814 0.82962 0.83427 Alpha virt. eigenvalues -- 0.84184 0.84526 0.85347 0.85860 0.86342 Alpha virt. eigenvalues -- 0.86730 0.87438 0.87880 0.88260 0.88617 Alpha virt. eigenvalues -- 0.89738 0.89889 0.90244 0.91272 0.92177 Alpha virt. eigenvalues -- 0.92577 0.93736 0.94183 0.94797 0.95931 Alpha virt. eigenvalues -- 0.96831 0.97777 0.98571 0.99203 1.00429 Alpha virt. eigenvalues -- 1.01053 1.02222 1.03684 1.05083 1.05715 Alpha virt. eigenvalues -- 1.07330 1.09754 1.10732 1.11141 1.12275 Alpha virt. eigenvalues -- 1.12760 1.14835 1.15862 1.16014 1.17673 Alpha virt. eigenvalues -- 1.19074 1.19880 1.21088 1.22014 1.22201 Alpha virt. eigenvalues -- 1.23416 1.23591 1.24541 1.25158 1.27265 Alpha virt. eigenvalues -- 1.27523 1.29043 1.29726 1.30257 1.30933 Alpha virt. eigenvalues -- 1.31336 1.33057 1.34311 1.35008 1.35293 Alpha virt. eigenvalues -- 1.35899 1.36212 1.36687 1.37268 1.37970 Alpha virt. eigenvalues -- 1.38733 1.39804 1.40699 1.41824 1.42198 Alpha virt. eigenvalues -- 1.43398 1.44071 1.45482 1.46207 1.46838 Alpha virt. eigenvalues -- 1.47105 1.48419 1.49329 1.49558 1.50384 Alpha virt. eigenvalues -- 1.51344 1.51710 1.52858 1.53893 1.54638 Alpha virt. eigenvalues -- 1.57285 1.58162 1.61083 1.61946 1.63633 Alpha virt. eigenvalues -- 1.65978 1.66555 1.68339 1.69961 1.71364 Alpha virt. eigenvalues -- 1.72226 1.74197 1.75072 1.75952 1.76447 Alpha virt. eigenvalues -- 1.76891 1.78020 1.78751 1.79520 1.80344 Alpha virt. eigenvalues -- 1.81177 1.81670 1.82756 1.83044 1.83934 Alpha virt. eigenvalues -- 1.85011 1.86452 1.87387 1.87889 1.88186 Alpha virt. eigenvalues -- 1.88655 1.90644 1.90853 1.91436 1.91796 Alpha virt. eigenvalues -- 1.92562 1.92775 1.94346 1.94655 1.95375 Alpha virt. eigenvalues -- 1.95676 1.96402 1.96537 1.97867 1.99275 Alpha virt. eigenvalues -- 1.99902 2.00801 2.02014 2.02352 2.02914 Alpha virt. eigenvalues -- 2.04235 2.04685 2.05576 2.05719 2.06630 Alpha virt. eigenvalues -- 2.08014 2.08944 2.09536 2.10243 2.11104 Alpha virt. eigenvalues -- 2.12340 2.12685 2.14621 2.15785 2.16438 Alpha virt. eigenvalues -- 2.18627 2.19598 2.21620 2.22365 2.23916 Alpha virt. eigenvalues -- 2.24114 2.25112 2.26015 2.27215 2.27801 Alpha virt. eigenvalues -- 2.27968 2.29448 2.30200 2.30620 2.30943 Alpha virt. eigenvalues -- 2.31832 2.32262 2.33901 2.35179 2.36170 Alpha virt. eigenvalues -- 2.37367 2.38255 2.38514 2.39186 2.39789 Alpha virt. eigenvalues -- 2.41182 2.42395 2.43072 2.44041 2.44528 Alpha virt. eigenvalues -- 2.46798 2.47007 2.47863 2.48763 2.49059 Alpha virt. eigenvalues -- 2.49569 2.51029 2.51455 2.52580 2.52811 Alpha virt. eigenvalues -- 2.54463 2.55017 2.56595 2.57750 2.59311 Alpha virt. eigenvalues -- 2.59617 2.60225 2.61326 2.62578 2.63280 Alpha virt. eigenvalues -- 2.63509 2.63764 2.63908 2.65515 2.66261 Alpha virt. eigenvalues -- 2.66823 2.68013 2.69392 2.70021 2.70489 Alpha virt. eigenvalues -- 2.71737 2.74229 2.76282 2.76852 2.78018 Alpha virt. eigenvalues -- 2.80543 2.81786 2.82532 2.82972 2.83048 Alpha virt. eigenvalues -- 2.84560 2.87058 2.88750 2.90482 2.93518 Alpha virt. eigenvalues -- 2.95248 2.95710 2.97234 2.98458 3.04021 Alpha virt. eigenvalues -- 3.04522 3.06540 3.07272 3.09002 3.12320 Alpha virt. eigenvalues -- 3.14286 3.16398 3.18253 3.18777 3.21005 Alpha virt. eigenvalues -- 3.24807 3.26365 3.30456 3.32876 3.35586 Alpha virt. eigenvalues -- 3.38607 3.40883 3.41835 3.43921 3.44644 Alpha virt. eigenvalues -- 3.49003 3.50905 3.51384 3.57318 3.67485 Alpha virt. eigenvalues -- 3.79832 3.83267 3.94652 4.03801 4.04886 Alpha virt. eigenvalues -- 4.05946 4.08926 4.11487 4.12810 4.14799 Alpha virt. eigenvalues -- 4.15097 4.17315 4.18762 4.22420 4.22979 Alpha virt. eigenvalues -- 4.28859 4.32478 4.34352 4.38527 4.41752 Alpha virt. eigenvalues -- 4.42342 4.43158 4.47102 4.53765 4.62692 Alpha virt. eigenvalues -- 4.64748 4.71096 4.78448 4.90520 5.22730 Alpha virt. eigenvalues -- 5.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.274211 -0.000000 -0.000003 0.022785 -0.000540 0.000000 2 F -0.000000 9.094956 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.130365 0.000009 0.000001 -0.000000 4 O 0.022785 0.000000 0.000009 8.205382 0.287101 -0.000051 5 H -0.000540 0.000000 0.000001 0.287101 0.386077 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000051 0.000004 6.754625 7 N 0.000000 0.000000 -0.000064 0.000107 0.000001 -0.065784 8 N -0.000034 -0.000000 -0.000353 -0.002070 -0.000213 -0.076347 9 N -0.074124 -0.000000 -0.000006 0.000234 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000006 0.000001 0.447167 12 C 0.000002 -0.000000 -0.000009 0.003651 -0.000309 0.507169 13 C 0.000007 0.000000 -0.003270 -0.068031 0.008534 0.005668 14 C -0.002441 -0.000020 -0.001682 0.197606 -0.025383 -0.000047 15 C 0.000908 0.004287 -0.062513 -0.035556 -0.005634 -0.000079 16 C -0.000027 -0.040812 0.002126 -0.004162 0.004627 -0.000196 17 C -0.000010 0.276872 0.000078 0.000916 -0.000034 -0.000011 18 C 0.000001 -0.042230 0.001992 -0.000008 -0.000033 0.000000 19 C -0.000003 0.004076 -0.039284 -0.000080 0.000011 0.000001 20 C -0.000070 0.000058 0.249189 0.002496 0.000405 0.000010 21 C -0.076779 0.000000 -0.002698 -0.055822 -0.003909 -0.000000 22 C 0.262902 0.000000 0.000786 -0.008208 0.001318 0.000000 23 C 0.300249 0.000000 0.000000 0.000599 -0.000161 0.000000 24 C -0.073945 0.000000 -0.000000 0.000024 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-0.006282 -0.010556 -0.000167 -0.000159 -0.011308 0.000000 25 C -0.004795 -0.035672 0.002619 0.002743 -0.037810 0.000000 26 C 0.002305 0.372443 -0.028705 0.000489 0.004339 0.000000 27 C 0.000073 -0.031157 0.379230 0.003901 0.000452 -0.000000 28 C 0.000001 0.003370 -0.037465 -0.038628 0.003371 0.000000 29 C 0.000001 0.000512 0.003830 0.380081 -0.032861 0.000000 30 C -0.000178 0.004405 0.000541 -0.028328 0.377178 -0.000000 31 C 0.000000 -0.000204 -0.005247 -0.005430 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000093 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000077 0.000478 37 H 0.456433 0.002565 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002565 0.543183 -0.004250 0.000015 -0.000131 0.000000 39 H -0.000002 -0.004250 0.517189 -0.000130 0.000014 0.000000 40 H 0.000000 0.000015 -0.000130 0.515608 -0.003994 0.000000 41 H -0.000008 -0.000131 0.000014 -0.003994 0.510896 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486055 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017815 43 1 S 0.000977 2 F -0.000000 3 F 0.000144 4 O -0.001480 5 H -0.000301 6 N 0.000118 7 N 0.002566 8 N -0.037126 9 N -0.000026 10 N 0.000000 11 C -0.000215 12 C -0.000868 13 C 0.385421 14 C -0.041441 15 C 0.005930 16 C 0.000008 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000017 21 C -0.002260 22 C 0.001061 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001077 34 H -0.000007 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017815 43 H 0.518885 Mulliken charges: 1 1 S 0.387571 2 F -0.296474 3 F -0.306154 4 O -0.562757 5 H 0.347871 6 N -0.500014 7 N -0.276496 8 N -0.299480 9 N -0.498381 10 N -0.507441 11 C 0.192350 12 C 0.280569 13 C -0.072246 14 C 0.151021 15 C -0.008312 16 C -0.231609 17 C 0.356778 18 C -0.221104 19 C -0.135555 20 C 0.315052 21 C -0.088731 22 C 0.048077 23 C -0.367960 24 C 0.290890 25 C 0.054370 26 C -0.151527 27 C -0.114024 28 C 0.051696 29 C -0.107893 30 C -0.133615 31 C 0.278100 32 H 0.160608 33 H 0.178893 34 H 0.153800 35 H 0.157917 36 H 0.210229 37 H 0.211377 38 H 0.151133 39 H 0.171991 40 H 0.173321 41 H 0.173981 42 H 0.196968 43 H 0.185210 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.387571 2 F -0.296474 3 F -0.306154 4 O -0.214886 6 N -0.500014 7 N -0.276496 8 N -0.299480 9 N -0.498381 10 N -0.507441 11 C 0.352958 12 C 0.459462 13 C 0.309932 14 C 0.151021 15 C -0.008312 16 C -0.077809 17 C 0.356778 18 C -0.063187 19 C -0.135555 20 C 0.315052 21 C 0.121498 22 C 0.048077 23 C -0.156583 24 C 0.290890 25 C 0.054370 26 C -0.000394 27 C 0.057967 28 C 0.051696 29 C 0.065428 30 C 0.040366 31 C 0.278100 Electronic spatial extent (au): = 101903.3502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0654 Y= -7.1487 Z= 3.9835 Tot= 8.1840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.7498 YY= -280.7180 ZZ= -201.5773 XY= -8.2639 XZ= 30.9549 YZ= -40.5369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.2653 YY= -58.7030 ZZ= 20.4377 XY= -8.2639 XZ= 30.9549 YZ= -40.5369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.4492 YYY= -5216.1935 ZZZ= -5234.2242 XYY= -504.3879 XXY= -1394.7009 XXZ= -1172.1405 XZZ= -8.5467 YZZ= -2335.2221 YYZ= -1969.0078 XYZ= 161.7049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7837.9421 YYYY= -75960.9879 ZZZZ= -109014.8089 XXXY= -8333.8258 XXXZ= -5491.6938 YYYX= -9824.1368 YYYZ= -36565.0818 ZZZX= -1682.5038 ZZZY= -50907.8287 XXYY= -12302.0600 XXZZ= -12609.6163 YYZZ= -34994.4178 XXYZ= -9108.8331 YYXZ= -1066.8154 ZZXY= -389.6102 N-N= 2.801243624676D+03 E-N=-9.707633012732D+03 KE= 1.741020939634D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\24-Mar-2023\0\\# apf/6-31g(d,p) nosymm opt=vtight freq int=ultr afine scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,2.1850073644, 5.343644952,7.7234157827\F,-0.3341131184,7.4227283611,1.4516940202\F,2 .9559729511,10.1715206846,4.811726872\O,2.7201105321,5.9281599801,5.03 82810871\H,1.7704276656,5.7505329656,5.0069915373\N,5.1670972067,6.083 8669693,1.6173675905\N,4.9210487713,8.1461232707,2.5189889681\N,4.7503 160008,7.190785345,3.4605374418\N,1.8829338825,7.714798204,8.752391345 6\N,-0.1002477849,9.168816442,15.9488567007\C,5.1680764387,7.431314470 4,1.4364222887\C,4.8963901439,5.9713262501,2.9034035525\C,4.418107528, 7.5415612751,4.8177506764\C,2.9192703959,7.3207129228,5.1373490696\C,2 .0166932639,8.1068336288,4.1218517175\C,1.2035278636,7.40620315,3.2251 879777\C,0.4426974758,8.1122955224,2.303926394\C,0.4101054536,9.510533 5044,2.2971155046\C,1.2502561511,10.1708264495,3.1631138156\C,2.055337 6763,9.4996738269,4.0374731749\C,2.5678554777,7.8382850041,6.474455889 6\C,2.2048443773,7.1148389203,7.5990781977\C,1.7449288361,5.4917762895 ,9.3528043687\C,1.6338826979,6.832182203,9.7339368755\C,1.2644578128,7 .3110629592,11.0758057528\C,1.0854874121,6.4284554805,12.1499001017\C, 0.73431347,6.9019785591,13.4041938095\C,0.5569310507,8.277909024,13.60 44539983\C,0.7363828787,9.1695679411,12.5375481584\C,1.0870823173,8.68 57174005,11.2875402134\C,0.1945250002,8.7700017965,14.8974218178\H,5.3 622712605,7.9006762543,0.4816031933\H,4.7968826336,5.0557052604,3.4679 920974\H,1.1941768912,6.3237954392,3.1795800623\H,-0.3165593355,10.017 9736728,1.6645738009\H,2.5804395155,8.9151614055,6.6056423555\H,1.5787 319293,4.609837489,9.955987761\H,1.225393745,5.3606994198,12.018153659 5\H,0.5983712037,6.21408555,14.2315832827\H,0.5992921573,10.2339811044 ,12.6949410099\H,1.2278545943,9.3671504717,10.4560636869\H,4.677161764 7,8.5891234486,4.9580677831\H,5.0012764472,6.9237757317,5.5058246066\\ Version=ES64L-G16RevA.03\HF=-1753.5336712\RMSD=2.180e-09\RMSF=4.481e-0 7\Dipole=-0.0257287,-2.8125252,1.5672439\Quadrupole=28.4492886,-43.644 241,15.1949524,-6.1440273,23.0141902,-30.1381864\PG=C01 [X(C21H13F2N5O 1S1)]\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 20 hours 48 minutes 30.0 seconds. Elapsed time: 0 days 5 hours 12 minutes 33.3 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 14:12:09 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq -------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-43,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-4244.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1850073644,5.343644952,7.7234157827 F,0,-0.3341131184,7.4227283611,1.4516940202 F,0,2.9559729511,10.1715206846,4.811726872 O,0,2.7201105321,5.9281599801,5.0382810871 H,0,1.7704276656,5.7505329656,5.0069915373 N,0,5.1670972067,6.0838669693,1.6173675905 N,0,4.9210487713,8.1461232707,2.5189889681 N,0,4.7503160008,7.190785345,3.4605374418 N,0,1.8829338825,7.714798204,8.7523913456 N,0,-0.1002477849,9.168816442,15.9488567007 C,0,5.1680764387,7.4313144704,1.4364222887 C,0,4.8963901439,5.9713262501,2.9034035525 C,0,4.418107528,7.5415612751,4.8177506764 C,0,2.9192703959,7.3207129228,5.1373490696 C,0,2.0166932639,8.1068336288,4.1218517175 C,0,1.2035278636,7.40620315,3.2251879777 C,0,0.4426974758,8.1122955224,2.303926394 C,0,0.4101054536,9.5105335044,2.2971155046 C,0,1.2502561511,10.1708264495,3.1631138156 C,0,2.0553376763,9.4996738269,4.0374731749 C,0,2.5678554777,7.8382850041,6.4744558896 C,0,2.2048443773,7.1148389203,7.5990781977 C,0,1.7449288361,5.4917762895,9.3528043687 C,0,1.6338826979,6.832182203,9.7339368755 C,0,1.2644578128,7.3110629592,11.0758057528 C,0,1.0854874121,6.4284554805,12.1499001017 C,0,0.73431347,6.9019785591,13.4041938095 C,0,0.5569310507,8.277909024,13.6044539983 C,0,0.7363828787,9.1695679411,12.5375481584 C,0,1.0870823173,8.6857174005,11.2875402134 C,0,0.1945250002,8.7700017965,14.8974218178 H,0,5.3622712605,7.9006762543,0.4816031933 H,0,4.7968826336,5.0557052604,3.4679920974 H,0,1.1941768912,6.3237954392,3.1795800623 H,0,-0.3165593355,10.0179736728,1.6645738009 H,0,2.5804395155,8.9151614055,6.6056423555 H,0,1.5787319293,4.609837489,9.955987761 H,0,1.225393745,5.3606994198,12.0181536595 H,0,0.5983712037,6.21408555,14.2315832827 H,0,0.5992921573,10.2339811044,12.6949410099 H,0,1.2278545943,9.3671504717,10.4560636869 H,0,4.6771617647,8.5891234486,4.9580677831 H,0,5.0012764472,6.9237757317,5.5058246066 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7757 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6943 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3645 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9667 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4102 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3595 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.319 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3522 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3206 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3486 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4406 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3393 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3433 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1625 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5484 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0882 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0932 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5697 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4762 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3986 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3959 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3879 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0834 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3986 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3754 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0889 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.365 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3856 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0849 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.398 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0813 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4719 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4017 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4021 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3859 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0849 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4017 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0846 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.402 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4301 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3855 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0847 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0278 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.8126 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3846 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2405 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7257 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.8701 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3702 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.2998 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2919 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2129 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.494 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3563 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9254 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7183 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.5166 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5162 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.4108 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.946 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.8095 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.624 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.2516 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.5858 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1003 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.5881 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.5545 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.8733 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8808 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.5268 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.5014 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.3034 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.1738 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.3996 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4821 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.77 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.6431 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.5569 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.9647 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.3447 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 121.8403 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.3752 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.7085 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.8643 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.9131 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0503 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0331 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.5726 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4898 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8714 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.5099 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3361 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.1514 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.586 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.9283 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4824 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.7212 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.2356 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0433 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.712 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.6772 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6096 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7852 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3634 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8513 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9595 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.934 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1065 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7932 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8355 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3713 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7066 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.944 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.3493 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9377 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9885 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.2951 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.78 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.0835 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3771 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.8968 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -45.9068 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 72.6559 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.16 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7549 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2899 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.6885 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2154 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.2877 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0331 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5694 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3362 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.6432 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.1958 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.7837 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.3984 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.8049 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.7919 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.2541 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.5426 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.5556 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.606 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5898 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6857 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9482 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.1318 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.5161 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.066 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.0635 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.2886 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.2613 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.6018 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.2497 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.2004 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -3.0587 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.5375 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 113.7374 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.7415 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.2769 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.2442 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.1749 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.1044 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.5783 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.1423 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.0638 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.2156 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -177.9539 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -2.0541 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.3691 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.5307 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.5728 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0307 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.9532 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.4433 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.901 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.633 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.044 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.6879 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.2756 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.7856 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.5035 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -170.4353 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.3934 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.3529 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.7828 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.5528 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.5221 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.6584 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.1862 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.6332 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.4537 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7791 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.9542 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.3711 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -175.5882 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 4.3796 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 5.1196 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -174.9125 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8384 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.5653 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1936 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.4026 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8555 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0893 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1758 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.8795 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0726 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9311 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.5319 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.3266 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0688 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9985 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7904 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1423 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0864 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9564 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.981 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0238 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0372 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9811 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9198 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0242 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185007 5.343645 7.723416 2 9 0 -0.334113 7.422728 1.451694 3 9 0 2.955973 10.171521 4.811727 4 8 0 2.720111 5.928160 5.038281 5 1 0 1.770428 5.750533 5.006992 6 7 0 5.167097 6.083867 1.617368 7 7 0 4.921049 8.146123 2.518989 8 7 0 4.750316 7.190785 3.460537 9 7 0 1.882934 7.714798 8.752391 10 7 0 -0.100248 9.168816 15.948857 11 6 0 5.168076 7.431314 1.436422 12 6 0 4.896390 5.971326 2.903404 13 6 0 4.418108 7.541561 4.817751 14 6 0 2.919270 7.320713 5.137349 15 6 0 2.016693 8.106834 4.121852 16 6 0 1.203528 7.406203 3.225188 17 6 0 0.442697 8.112296 2.303926 18 6 0 0.410105 9.510534 2.297116 19 6 0 1.250256 10.170826 3.163114 20 6 0 2.055338 9.499674 4.037473 21 6 0 2.567855 7.838285 6.474456 22 6 0 2.204844 7.114839 7.599078 23 6 0 1.744929 5.491776 9.352804 24 6 0 1.633883 6.832182 9.733937 25 6 0 1.264458 7.311063 11.075806 26 6 0 1.085487 6.428455 12.149900 27 6 0 0.734313 6.901979 13.404194 28 6 0 0.556931 8.277909 13.604454 29 6 0 0.736383 9.169568 12.537548 30 6 0 1.087082 8.685717 11.287540 31 6 0 0.194525 8.770002 14.897422 32 1 0 5.362271 7.900676 0.481603 33 1 0 4.796883 5.055705 3.467992 34 1 0 1.194177 6.323795 3.179580 35 1 0 -0.316559 10.017974 1.664574 36 1 0 2.580440 8.915161 6.605642 37 1 0 1.578732 4.609837 9.955988 38 1 0 1.225394 5.360699 12.018154 39 1 0 0.598371 6.214086 14.231583 40 1 0 0.599292 10.233981 12.694941 41 1 0 1.227855 9.367150 10.456064 42 1 0 4.677162 8.589123 4.958068 43 1 0 5.001276 6.923776 5.505825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071283 0.000000 3 F 5.690405 5.447049 0.000000 4 O 2.799632 4.942229 4.255945 0.000000 5 H 2.777840 4.457070 4.581351 0.966658 0.000000 6 N 6.835540 5.664213 5.639319 4.208876 4.810200 7 N 6.513514 5.411021 3.635987 4.013767 4.674978 8 N 5.307058 5.471807 3.732313 2.864478 3.653161 9 N 2.602385 7.635495 4.766103 4.205658 4.230723 10 N 9.354796 14.603809 11.592306 11.725909 11.615012 11 C 7.265215 5.502217 4.877993 4.607103 5.207495 12 C 5.565797 5.618914 5.004853 3.048895 3.774318 13 C 4.273226 5.824780 3.009080 2.352635 3.202156 14 C 3.337017 4.917211 2.869579 1.410207 1.949948 15 C 4.542555 3.622711 2.370887 2.466021 2.529085 16 C 5.044948 2.347316 3.638015 2.787820 2.497487 17 C 6.330240 1.343591 4.104391 4.175375 3.827186 18 C 7.068095 2.372241 3.638903 5.067890 4.830270 19 C 6.706101 3.604334 2.372213 4.865896 4.817620 20 C 5.556578 4.087717 1.364548 3.768189 3.882937 21 C 2.815973 5.815690 2.891244 2.394652 2.673584 22 C 1.775664 6.658185 4.204382 2.869040 2.961243 23 C 1.694261 8.395150 6.632347 4.444831 4.353584 24 C 2.561577 8.533305 6.093214 4.903706 4.851043 25 C 3.994579 9.756609 7.090989 6.362629 6.286634 26 C 4.688232 10.837687 8.447369 7.314193 7.207625 27 C 6.066643 12.011451 9.458127 8.653335 8.538874 28 C 6.771052 12.215354 9.308771 9.142209 9.043040 29 C 6.317600 11.273578 8.100543 8.407194 8.334766 30 C 5.007781 10.017924 6.901922 7.023115 6.966173 31 C 8.195627 13.523395 10.550407 10.566802 10.460462 32 H 8.311273 5.798129 5.449493 5.624513 6.164706 33 H 5.001343 5.999614 5.600548 2.745900 3.465651 34 H 4.752776 2.555174 4.535727 2.437164 2.000032 35 H 8.050885 2.604021 4.542864 6.109815 5.808470 36 H 3.763179 6.106157 2.222070 3.376138 3.636850 37 H 2.427019 9.159386 7.700164 5.217716 5.082371 38 H 4.400673 10.878148 8.835807 7.160643 7.043112 39 H 6.755096 12.870739 10.485861 9.439297 9.310300 40 H 7.151639 11.626908 8.228178 9.036725 8.976493 41 H 4.957026 9.343404 5.957511 6.588312 6.562522 42 H 4.938736 6.226396 2.342624 3.304120 4.063138 43 H 3.917384 6.719472 3.900370 2.532502 3.473286 6 7 8 9 10 6 N 0.000000 7 N 2.264147 0.000000 8 N 2.190034 1.352159 0.000000 9 N 8.022109 6.947769 6.041538 0.000000 10 N 15.577337 14.374306 13.542477 7.605018 0.000000 11 C 1.359543 1.320577 2.080726 8.024707 15.536567 12 C 1.319029 2.208648 1.348635 6.806708 14.330882 13 C 3.595596 2.429558 1.440637 4.683857 12.122913 14 C 4.355776 3.397680 2.486223 3.781247 11.376365 15 C 4.504429 3.317528 2.957900 4.649030 12.061811 16 C 4.477001 3.855666 3.561109 5.577347 12.911173 17 C 5.187084 4.483640 4.554394 6.619289 13.696538 18 C 5.901955 4.717992 5.056897 6.860355 13.665550 19 C 5.868067 4.241349 4.606466 6.137783 12.895856 20 C 5.216100 3.514284 3.595376 5.044399 12.109380 21 C 5.781466 4.612808 3.777048 2.381881 9.932440 22 C 6.754162 5.852232 4.859291 1.339294 8.902307 23 C 8.479315 7.989639 6.829187 2.306809 7.773880 24 C 8.883821 8.036627 7.014007 1.343305 6.862383 25 C 10.305273 9.342756 8.376036 2.437985 5.390760 26 C 11.300996 10.507919 9.461350 3.719363 4.831937 27 C 12.619356 11.728782 10.727907 4.859966 3.508612 28 C 13.029109 11.914295 11.030202 5.061412 2.592648 29 C 12.182082 10.905521 10.120245 4.214065 3.512403 30 C 10.813343 9.585299 8.770181 2.828965 4.834357 31 C 14.432659 13.264797 12.411748 6.459534 1.162523 32 H 2.151476 2.099015 3.122897 8.974758 16.452453 33 H 2.149183 3.235229 2.135601 6.594448 14.023963 34 H 4.275765 4.200813 3.671067 5.784937 13.146258 35 H 6.749068 5.627290 6.073854 7.770428 14.311135 36 H 6.292051 4.771856 4.192078 2.556544 9.723481 37 H 9.196832 8.887370 7.675357 3.343944 7.714774 38 H 11.146136 10.566484 9.434357 4.079135 5.631120 39 H 13.416730 12.633415 11.584818 5.824413 3.488199 40 H 12.680730 11.251077 10.571956 4.851568 3.494553 41 H 10.218617 8.838990 8.129064 2.462092 5.654553 42 H 4.204358 2.490951 2.050195 4.792603 11.998213 43 H 3.981588 3.228275 2.077853 4.570555 11.837342 11 12 13 14 15 11 C 0.000000 12 C 2.087442 0.000000 13 C 3.465255 2.521729 0.000000 14 C 4.332000 3.274196 1.548364 0.000000 15 C 4.195125 3.786511 2.563318 1.569671 0.000000 16 C 4.349478 3.974877 3.590000 2.570494 1.398616 17 C 4.852371 4.977801 4.738031 3.845556 2.404651 18 C 5.263291 5.746331 5.127820 4.377002 2.807340 19 C 5.082884 5.567544 4.436907 3.847903 2.401389 20 C 4.553320 4.669789 3.166342 2.589204 1.395929 21 C 5.684062 4.654033 2.501230 1.476221 2.431182 22 C 6.845380 5.531853 3.580001 2.571556 3.620850 23 C 8.840184 7.194195 5.649267 4.742800 5.854507 24 C 9.038707 7.618478 5.694209 4.797864 5.767736 25 C 10.400501 9.042897 7.011554 6.164719 7.039644 26 C 11.508773 10.011476 8.130546 7.303065 8.254312 27 C 12.773645 11.333825 9.365170 8.560964 9.447648 28 C 13.039953 11.775556 9.625853 8.842440 9.595828 29 C 12.078759 10.970467 8.706364 7.933865 8.578610 30 C 10.736506 9.600651 7.366342 6.560869 7.248888 31 C 14.412731 13.183194 10.997613 10.236391 10.948653 32 H 1.081523 3.131222 4.452256 5.289667 4.948414 33 H 3.147790 1.080289 2.853909 3.382668 4.179279 34 H 4.478513 3.729194 3.815794 2.793323 2.177989 35 H 6.068285 6.714529 6.204209 5.459485 3.890339 36 H 5.968124 5.266533 2.908669 2.193845 2.672156 37 H 9.665771 7.911982 6.561901 5.689039 6.816006 38 H 11.480646 9.845189 8.172844 7.352302 8.397559 39 H 13.641114 12.118562 10.245625 9.450730 10.382717 40 H 12.469281 11.511276 9.158745 8.425356 8.946041 41 H 10.031288 9.057177 6.730606 5.944537 6.506374 42 H 3.739453 3.335051 1.088202 2.175130 2.830186 43 H 4.104321 2.773221 1.093248 2.151298 3.496104 16 17 18 19 20 16 C 0.000000 17 C 1.387859 0.000000 18 C 2.432909 1.398634 0.000000 19 C 2.765715 2.372320 1.375425 0.000000 20 C 2.401667 2.744196 2.394943 1.364957 0.000000 21 C 3.550468 4.688784 4.990238 4.259320 2.993622 22 C 4.496492 5.669102 6.088616 5.470656 4.288918 23 C 6.442502 7.632143 8.228907 7.774991 6.664259 24 C 6.548169 7.632999 7.998594 7.380341 6.304192 25 C 7.851431 8.846645 9.090269 8.413628 7.413072 26 C 8.978887 10.009580 10.345661 9.736263 8.728371 27 C 10.202282 11.169863 11.413889 10.762494 9.809617 28 C 10.435857 11.302318 11.375273 10.634163 9.760382 29 C 9.489348 10.292283 10.251301 9.441748 8.608129 30 C 8.164082 9.024930 9.053527 8.260659 7.359587 31 C 11.794875 12.613100 12.623889 11.864690 11.042352 32 H 5.006686 5.250510 5.514678 5.408581 5.112418 33 H 4.300697 5.445799 6.360838 6.231852 5.252545 34 H 1.083408 2.128432 3.398354 3.847475 3.400556 35 H 3.401107 2.148686 1.088874 2.173453 3.394876 36 H 3.949723 4.870246 4.860887 3.898344 2.685680 37 H 7.298226 8.491868 9.167379 8.784966 7.691974 38 H 9.027780 10.126703 10.601151 10.077186 9.028354 39 H 11.087294 12.078760 12.382792 11.772501 10.809150 40 H 9.901396 10.606567 10.424680 9.554238 8.809712 41 H 7.492094 8.285438 8.201080 7.337133 6.473067 42 H 4.058116 5.020211 5.112478 4.179393 2.924134 43 H 4.456112 5.696084 6.169763 5.486509 4.179696 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 3.803709 2.433395 0.000000 24 C 3.536773 2.227894 1.397956 0.000000 25 C 4.811365 3.607002 2.551351 1.471874 0.000000 26 C 6.032885 4.736461 3.022578 2.510102 1.401679 27 C 7.229095 5.992256 4.407241 3.779535 2.422766 28 C 7.421183 6.335052 5.220191 4.269760 2.798115 29 C 6.472070 5.546781 4.968492 3.758871 2.422725 30 C 5.106526 4.161947 3.791731 2.479570 1.402130 31 C 8.800406 7.748985 6.625202 5.699866 4.228239 32 H 6.612635 7.825940 9.878572 10.032360 11.374394 33 H 4.663704 5.293823 6.643463 7.240339 8.685821 34 H 3.877741 4.602082 6.253342 6.588732 7.958016 35 H 6.017130 7.071351 9.156696 8.892025 9.919590 36 H 1.084911 2.090251 4.468170 3.875693 4.928215 37 H 4.849980 3.496008 1.081327 2.234091 2.940983 38 H 6.218780 4.854334 2.718673 2.747685 2.166440 39 H 8.166390 6.883476 5.063478 4.656517 3.406753 40 H 6.950470 6.186652 5.913617 4.627111 3.406977 41 H 4.470596 3.766933 4.062397 2.666906 2.147770 42 H 2.704138 3.906508 6.124154 5.929360 7.120864 43 H 2.774187 3.498321 5.239626 5.405984 6.718519 26 27 28 29 30 26 C 0.000000 27 C 1.385929 0.000000 28 C 2.411551 1.401697 0.000000 29 C 2.790312 2.427559 1.401980 0.000000 30 C 2.416381 2.790411 2.411526 1.385504 0.000000 31 C 3.718270 2.451655 1.430126 2.454031 3.719544 32 H 12.514291 13.762585 13.980086 12.975159 11.647395 33 H 9.541196 10.892259 11.450225 10.754923 9.385358 34 H 8.971589 10.251268 10.625565 9.791811 8.445659 35 H 11.171054 12.191490 12.097584 10.956735 9.815630 36 H 6.257586 7.326758 7.313278 6.217136 4.919647 37 H 2.892043 4.225764 5.273531 5.307085 4.315964 38 H 1.084912 2.130213 3.387226 3.875098 3.407150 39 H 2.148637 1.084551 2.157400 3.409352 3.874944 40 H 3.874981 3.409327 2.157597 1.084685 2.148450 41 H 3.394890 3.874549 3.398374 2.147827 1.084214 42 H 8.324125 9.472569 9.582961 8.562428 7.277377 43 H 7.728032 8.977287 9.336685 8.525141 7.200944 31 32 33 34 35 31 C 0.000000 32 H 15.338747 0.000000 33 H 12.868938 4.163177 0.000000 34 H 12.012121 5.209476 3.830238 0.000000 35 H 13.301387 6.175070 7.350083 4.269019 0.000000 36 H 8.629442 6.802325 5.445445 4.513846 5.832920 37 H 6.606116 10.719550 7.255989 7.000374 10.079068 38 H 4.579980 12.516279 9.271128 8.890945 11.457069 39 H 2.671917 14.649276 11.611384 11.068595 13.161930 40 H 2.675443 13.315251 11.382921 10.304637 11.070431 41 H 4.598915 10.896504 8.953193 7.887354 8.949809 42 H 10.904930 4.580619 3.836626 4.519504 6.150282 43 H 10.710533 5.131028 2.772044 4.501710 7.253182 36 37 38 39 40 36 H 0.000000 37 H 5.546535 0.000000 38 H 6.615560 2.222874 0.000000 39 H 8.329429 4.670700 2.453711 0.000000 40 H 6.537873 6.331837 4.959730 4.303583 0.000000 41 H 4.106035 4.796375 4.300207 4.959094 2.481745 42 H 2.686456 7.100295 8.496013 10.405548 8.899089 43 H 3.321998 6.072238 7.688363 9.799393 9.056397 41 42 43 41 H 0.000000 42 H 6.536896 0.000000 43 H 6.686827 1.782827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3155472 0.0582981 0.0551831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2436246759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4244.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2845 1261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3297 3196. Error on total polarization charges = 0.00606 SCF Done: E(RAPF) = -1753.53367121 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10585354D+02 **** Warning!!: The smallest alpha delta epsilon is 0.35893306D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.77D+03 2.27D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.56D+02 4.46D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.94D+00 2.64D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.30D-02 1.77D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 7.15D-05 1.03D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.27D-07 2.68D-05. 51 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.57D-10 8.69D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.72D-13 2.94D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.79D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 828 with 132 vectors. Isotropic polarizability for W= 0.000000 502.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04310 -24.75922 -24.75825 -19.24185 -14.46686 Alpha occ. eigenvalues -- -14.40864 -14.39607 -14.38246 -14.36420 -10.33008 Alpha occ. eigenvalues -- -10.31798 -10.30508 -10.29919 -10.29641 -10.29205 Alpha occ. eigenvalues -- -10.27875 -10.27846 -10.27754 -10.27660 -10.26608 Alpha occ. eigenvalues -- -10.26453 -10.25859 -10.25678 -10.25423 -10.25256 Alpha occ. eigenvalues -- -10.25099 -10.24471 -10.23387 -10.22736 -10.21265 Alpha occ. eigenvalues -- -8.05849 -6.00481 -6.00113 -5.99888 -1.24694 Alpha occ. eigenvalues -- -1.24011 -1.11072 -1.09904 -1.02512 -0.93797 Alpha occ. eigenvalues -- -0.93227 -0.91147 -0.89504 -0.87065 -0.85907 Alpha occ. eigenvalues -- -0.85691 -0.82939 -0.79778 -0.79555 -0.77066 Alpha occ. eigenvalues -- -0.76247 -0.73968 -0.69164 -0.68108 -0.65452 Alpha occ. eigenvalues -- -0.65041 -0.63557 -0.62971 -0.62121 -0.61020 Alpha occ. eigenvalues -- -0.59708 -0.58727 -0.56938 -0.56263 -0.55117 Alpha occ. eigenvalues -- -0.54276 -0.53369 -0.52084 -0.51494 -0.50903 Alpha occ. eigenvalues -- -0.49596 -0.48436 -0.48073 -0.47623 -0.47272 Alpha occ. eigenvalues -- -0.46903 -0.46072 -0.45775 -0.45034 -0.44900 Alpha occ. eigenvalues -- -0.44010 -0.43875 -0.43389 -0.42889 -0.42611 Alpha occ. eigenvalues -- -0.42030 -0.40242 -0.40109 -0.38873 -0.38710 Alpha occ. eigenvalues -- -0.38078 -0.37852 -0.37515 -0.36290 -0.35154 Alpha occ. eigenvalues -- -0.34251 -0.33756 -0.33619 -0.32780 -0.32084 Alpha occ. eigenvalues -- -0.30315 -0.29420 -0.29026 -0.27923 -0.27179 Alpha occ. eigenvalues -- -0.26887 -0.24736 -0.19702 Alpha virt. eigenvalues -- -0.16113 -0.08021 -0.03274 -0.02220 -0.00444 Alpha virt. eigenvalues -- 0.00074 0.00677 0.00775 0.02811 0.03089 Alpha virt. eigenvalues -- 0.05316 0.05933 0.07702 0.09630 0.09782 Alpha virt. eigenvalues -- 0.10289 0.11118 0.12243 0.13500 0.13840 Alpha virt. eigenvalues -- 0.14387 0.14901 0.15337 0.15977 0.16588 Alpha virt. eigenvalues -- 0.17034 0.17258 0.17517 0.17995 0.18612 Alpha virt. eigenvalues -- 0.19570 0.19921 0.20446 0.21484 0.21964 Alpha virt. eigenvalues -- 0.22921 0.23457 0.24617 0.25231 0.26371 Alpha virt. eigenvalues -- 0.26872 0.28091 0.28911 0.29593 0.30870 Alpha virt. eigenvalues -- 0.31694 0.32531 0.33642 0.34310 0.34841 Alpha virt. eigenvalues -- 0.35757 0.36734 0.38156 0.39723 0.40040 Alpha virt. eigenvalues -- 0.40842 0.43230 0.44045 0.44831 0.46633 Alpha virt. eigenvalues -- 0.47556 0.48047 0.49091 0.49257 0.49616 Alpha virt. eigenvalues -- 0.50249 0.51114 0.51929 0.52830 0.53335 Alpha virt. eigenvalues -- 0.53442 0.53736 0.54177 0.54548 0.55269 Alpha virt. eigenvalues -- 0.55917 0.56114 0.57168 0.57188 0.57494 Alpha virt. eigenvalues -- 0.58298 0.58923 0.59071 0.59561 0.59583 Alpha virt. eigenvalues -- 0.60188 0.61150 0.61824 0.62153 0.62233 Alpha virt. eigenvalues -- 0.63565 0.64062 0.64733 0.65326 0.66049 Alpha virt. eigenvalues -- 0.66099 0.66343 0.66633 0.67128 0.68070 Alpha virt. eigenvalues -- 0.70105 0.70198 0.70584 0.71274 0.71949 Alpha virt. eigenvalues -- 0.72276 0.72607 0.73598 0.74318 0.75369 Alpha virt. eigenvalues -- 0.75881 0.76810 0.77173 0.77454 0.78078 Alpha virt. eigenvalues -- 0.78606 0.78771 0.79371 0.79995 0.80590 Alpha virt. eigenvalues -- 0.81615 0.82231 0.82814 0.82962 0.83427 Alpha virt. eigenvalues -- 0.84184 0.84526 0.85347 0.85860 0.86342 Alpha virt. eigenvalues -- 0.86730 0.87438 0.87880 0.88260 0.88617 Alpha virt. eigenvalues -- 0.89738 0.89889 0.90244 0.91272 0.92177 Alpha virt. eigenvalues -- 0.92577 0.93736 0.94183 0.94797 0.95931 Alpha virt. eigenvalues -- 0.96832 0.97777 0.98571 0.99203 1.00429 Alpha virt. eigenvalues -- 1.01053 1.02222 1.03684 1.05083 1.05715 Alpha virt. eigenvalues -- 1.07330 1.09754 1.10732 1.11141 1.12275 Alpha virt. eigenvalues -- 1.12760 1.14835 1.15862 1.16014 1.17673 Alpha virt. eigenvalues -- 1.19074 1.19880 1.21088 1.22014 1.22201 Alpha virt. eigenvalues -- 1.23416 1.23591 1.24541 1.25158 1.27265 Alpha virt. eigenvalues -- 1.27523 1.29043 1.29726 1.30258 1.30933 Alpha virt. eigenvalues -- 1.31336 1.33057 1.34311 1.35008 1.35293 Alpha virt. eigenvalues -- 1.35899 1.36212 1.36687 1.37268 1.37970 Alpha virt. eigenvalues -- 1.38733 1.39804 1.40699 1.41824 1.42198 Alpha virt. eigenvalues -- 1.43398 1.44071 1.45482 1.46207 1.46838 Alpha virt. eigenvalues -- 1.47105 1.48419 1.49329 1.49558 1.50384 Alpha virt. eigenvalues -- 1.51344 1.51710 1.52858 1.53893 1.54638 Alpha virt. eigenvalues -- 1.57285 1.58162 1.61083 1.61946 1.63633 Alpha virt. eigenvalues -- 1.65978 1.66555 1.68339 1.69961 1.71364 Alpha virt. eigenvalues -- 1.72226 1.74197 1.75072 1.75952 1.76447 Alpha virt. eigenvalues -- 1.76891 1.78020 1.78751 1.79520 1.80344 Alpha virt. eigenvalues -- 1.81177 1.81670 1.82756 1.83044 1.83934 Alpha virt. eigenvalues -- 1.85011 1.86452 1.87387 1.87889 1.88186 Alpha virt. eigenvalues -- 1.88655 1.90644 1.90853 1.91436 1.91796 Alpha virt. eigenvalues -- 1.92562 1.92775 1.94346 1.94655 1.95375 Alpha virt. eigenvalues -- 1.95676 1.96402 1.96537 1.97867 1.99275 Alpha virt. eigenvalues -- 1.99902 2.00801 2.02014 2.02352 2.02914 Alpha virt. eigenvalues -- 2.04235 2.04685 2.05576 2.05719 2.06630 Alpha virt. eigenvalues -- 2.08014 2.08944 2.09536 2.10243 2.11104 Alpha virt. eigenvalues -- 2.12340 2.12685 2.14621 2.15785 2.16438 Alpha virt. eigenvalues -- 2.18627 2.19598 2.21620 2.22365 2.23916 Alpha virt. eigenvalues -- 2.24114 2.25112 2.26015 2.27215 2.27801 Alpha virt. eigenvalues -- 2.27968 2.29448 2.30200 2.30620 2.30943 Alpha virt. eigenvalues -- 2.31832 2.32262 2.33901 2.35179 2.36170 Alpha virt. eigenvalues -- 2.37367 2.38255 2.38514 2.39186 2.39789 Alpha virt. eigenvalues -- 2.41182 2.42395 2.43072 2.44041 2.44528 Alpha virt. eigenvalues -- 2.46798 2.47007 2.47863 2.48763 2.49059 Alpha virt. eigenvalues -- 2.49569 2.51029 2.51455 2.52580 2.52811 Alpha virt. eigenvalues -- 2.54463 2.55017 2.56595 2.57750 2.59311 Alpha virt. eigenvalues -- 2.59617 2.60225 2.61326 2.62578 2.63280 Alpha virt. eigenvalues -- 2.63509 2.63764 2.63908 2.65515 2.66261 Alpha virt. eigenvalues -- 2.66823 2.68013 2.69392 2.70021 2.70489 Alpha virt. eigenvalues -- 2.71737 2.74229 2.76282 2.76852 2.78018 Alpha virt. eigenvalues -- 2.80543 2.81786 2.82532 2.82972 2.83048 Alpha virt. eigenvalues -- 2.84560 2.87058 2.88750 2.90482 2.93518 Alpha virt. eigenvalues -- 2.95248 2.95710 2.97234 2.98458 3.04021 Alpha virt. eigenvalues -- 3.04522 3.06540 3.07272 3.09002 3.12320 Alpha virt. eigenvalues -- 3.14286 3.16398 3.18253 3.18777 3.21005 Alpha virt. eigenvalues -- 3.24807 3.26365 3.30456 3.32876 3.35586 Alpha virt. eigenvalues -- 3.38607 3.40883 3.41835 3.43921 3.44644 Alpha virt. eigenvalues -- 3.49003 3.50905 3.51384 3.57318 3.67485 Alpha virt. eigenvalues -- 3.79832 3.83267 3.94652 4.03801 4.04886 Alpha virt. eigenvalues -- 4.05946 4.08926 4.11487 4.12810 4.14799 Alpha virt. eigenvalues -- 4.15097 4.17315 4.18762 4.22420 4.22979 Alpha virt. eigenvalues -- 4.28859 4.32478 4.34352 4.38527 4.41752 Alpha virt. eigenvalues -- 4.42342 4.43158 4.47102 4.53765 4.62692 Alpha virt. eigenvalues -- 4.64748 4.71096 4.78448 4.90520 5.22730 Alpha virt. eigenvalues -- 5.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.274211 -0.000000 -0.000003 0.022785 -0.000540 0.000000 2 F -0.000000 9.094956 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.130365 0.000009 0.000001 -0.000000 4 O 0.022785 0.000000 0.000009 8.205382 0.287101 -0.000051 5 H -0.000540 0.000000 0.000001 0.287101 0.386077 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000051 0.000004 6.754625 7 N 0.000000 0.000000 -0.000064 0.000107 0.000001 -0.065784 8 N -0.000034 -0.000000 -0.000353 -0.002070 -0.000213 -0.076347 9 N -0.074124 -0.000000 -0.000006 0.000234 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000006 0.000001 0.447167 12 C 0.000002 -0.000000 -0.000009 0.003651 -0.000309 0.507169 13 C 0.000007 0.000000 -0.003270 -0.068031 0.008534 0.005668 14 C -0.002441 -0.000020 -0.001682 0.197606 -0.025383 -0.000047 15 C 0.000908 0.004287 -0.062513 -0.035556 -0.005634 -0.000079 16 C -0.000027 -0.040812 0.002126 -0.004162 0.004627 -0.000196 17 C -0.000010 0.276872 0.000078 0.000916 -0.000034 -0.000011 18 C 0.000001 -0.042230 0.001992 -0.000008 -0.000033 0.000000 19 C -0.000003 0.004076 -0.039284 -0.000080 0.000011 0.000001 20 C -0.000070 0.000058 0.249189 0.002496 0.000405 0.000010 21 C -0.076779 0.000000 -0.002698 -0.055822 -0.003909 -0.000000 22 C 0.262902 0.000000 0.000786 -0.008208 0.001318 0.000000 23 C 0.300249 0.000000 0.000000 0.000599 -0.000161 0.000000 24 C -0.073945 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001902 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000145 -0.000000 0.000000 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-0.037810 0.000000 26 C 0.002305 0.372443 -0.028705 0.000489 0.004339 0.000000 27 C 0.000073 -0.031157 0.379230 0.003901 0.000452 -0.000000 28 C 0.000001 0.003370 -0.037465 -0.038628 0.003371 0.000000 29 C 0.000001 0.000512 0.003830 0.380081 -0.032861 0.000000 30 C -0.000178 0.004405 0.000541 -0.028328 0.377178 -0.000000 31 C 0.000000 -0.000204 -0.005247 -0.005430 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000093 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000077 0.000478 37 H 0.456433 0.002565 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002565 0.543183 -0.004250 0.000015 -0.000131 0.000000 39 H -0.000002 -0.004250 0.517190 -0.000130 0.000014 0.000000 40 H 0.000000 0.000015 -0.000130 0.515608 -0.003994 0.000000 41 H -0.000008 -0.000131 0.000014 -0.003994 0.510896 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486055 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017815 43 1 S 0.000977 2 F -0.000000 3 F 0.000144 4 O -0.001480 5 H -0.000301 6 N 0.000118 7 N 0.002566 8 N -0.037126 9 N -0.000026 10 N 0.000000 11 C -0.000215 12 C -0.000868 13 C 0.385421 14 C -0.041441 15 C 0.005930 16 C 0.000008 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000017 21 C -0.002260 22 C 0.001061 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001077 34 H -0.000007 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017815 43 H 0.518885 Mulliken charges: 1 1 S 0.387571 2 F -0.296474 3 F -0.306154 4 O -0.562757 5 H 0.347871 6 N -0.500014 7 N -0.276496 8 N -0.299480 9 N -0.498381 10 N -0.507444 11 C 0.192350 12 C 0.280569 13 C -0.072246 14 C 0.151021 15 C -0.008312 16 C -0.231609 17 C 0.356778 18 C -0.221104 19 C -0.135554 20 C 0.315052 21 C -0.088731 22 C 0.048077 23 C -0.367961 24 C 0.290890 25 C 0.054370 26 C -0.151527 27 C -0.114024 28 C 0.051696 29 C -0.107893 30 C -0.133615 31 C 0.278102 32 H 0.160608 33 H 0.178893 34 H 0.153800 35 H 0.157917 36 H 0.210229 37 H 0.211377 38 H 0.151133 39 H 0.171991 40 H 0.173321 41 H 0.173981 42 H 0.196968 43 H 0.185210 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.387571 2 F -0.296474 3 F -0.306154 4 O -0.214886 6 N -0.500014 7 N -0.276496 8 N -0.299480 9 N -0.498381 10 N -0.507444 11 C 0.352958 12 C 0.459462 13 C 0.309932 14 C 0.151021 15 C -0.008312 16 C -0.077809 17 C 0.356778 18 C -0.063187 19 C -0.135554 20 C 0.315052 21 C 0.121498 22 C 0.048077 23 C -0.156584 24 C 0.290890 25 C 0.054370 26 C -0.000394 27 C 0.057967 28 C 0.051696 29 C 0.065428 30 C 0.040366 31 C 0.278102 APT charges: 1 1 S 0.281294 2 F -0.722293 3 F -0.324888 4 O -0.466481 5 H 0.202372 6 N -0.559305 7 N -0.274025 8 N -0.376955 9 N -0.100409 10 N -0.515351 11 C 0.262308 12 C 0.387059 13 C 0.501086 14 C 0.121071 15 C 0.262360 16 C -0.242229 17 C 0.727246 18 C 0.439946 19 C -0.647631 20 C 0.132573 21 C 0.354366 22 C 0.054037 23 C -0.561739 24 C 0.010528 25 C 0.196248 26 C -0.168117 27 C 0.044208 28 C -0.069792 29 C 0.012289 30 C -0.196734 31 C 0.398714 32 H 0.071993 33 H 0.107958 34 H 0.103151 35 H -0.012652 36 H 0.067498 37 H 0.149405 38 H 0.080797 39 H 0.057421 40 H 0.060453 41 H 0.106640 42 H 0.058400 43 H -0.012818 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.281294 2 F -0.722293 3 F -0.324888 4 O -0.264108 6 N -0.559305 7 N -0.274025 8 N -0.376955 9 N -0.100409 10 N -0.515351 11 C 0.334301 12 C 0.495016 13 C 0.546667 14 C 0.121071 15 C 0.262360 16 C -0.139078 17 C 0.727246 18 C 0.427294 19 C -0.647631 20 C 0.132573 21 C 0.421864 22 C 0.054037 23 C -0.412334 24 C 0.010528 25 C 0.196248 26 C -0.087320 27 C 0.101629 28 C -0.069792 29 C 0.072742 30 C -0.090094 31 C 0.398714 Electronic spatial extent (au): = 101903.3503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0654 Y= -7.1487 Z= 3.9835 Tot= 8.1839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.7498 YY= -280.7179 ZZ= -201.5776 XY= -8.2639 XZ= 30.9549 YZ= -40.5370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.2653 YY= -58.7028 ZZ= 20.4375 XY= -8.2639 XZ= 30.9549 YZ= -40.5370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.4492 YYY= -5216.1919 ZZZ= -5234.2303 XYY= -504.3874 XXY= -1394.7008 XXZ= -1172.1406 XZZ= -8.5464 YZZ= -2335.2248 YYZ= -1969.0085 XYZ= 161.7052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7837.9422 YYYY= -75960.9709 ZZZZ= -109014.9239 XXXY= -8333.8258 XXXZ= -5491.6939 YYYX= -9824.1318 YYYZ= -36565.0876 ZZZX= -1682.4974 ZZZY= -50907.8858 XXYY= -12302.0595 XXZZ= -12609.6166 YYZZ= -34994.4436 XXYZ= -9108.8330 YYXZ= -1066.8114 ZZXY= -389.6055 N-N= 2.801243624676D+03 E-N=-9.707633011549D+03 KE= 1.741020940943D+03 Exact polarizability: 201.904 -48.579 404.931 -2.174-177.603 901.660 Approx polarizability: 333.499-264.3831357.881 307.414********2366.160 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4086 0.0014 0.0015 0.0017 1.8573 4.3972 Low frequencies --- 14.3219 16.5674 27.7093 Diagonal vibrational polarizability: 192.7752540 131.3475150 179.9017874 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.2629 16.4937 27.7007 Red. masses -- 6.7800 4.6140 8.2427 Frc consts -- 0.0008 0.0007 0.0037 IR Inten -- 0.5771 0.1268 2.1498 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.01 -0.03 0.00 -0.00 0.18 0.07 0.02 2 9 -0.13 -0.00 0.19 0.06 -0.06 -0.08 0.01 0.06 -0.06 3 9 0.09 -0.02 -0.01 -0.08 0.01 0.00 -0.06 0.08 -0.01 4 8 0.09 -0.02 0.00 -0.01 0.01 0.00 -0.06 0.08 0.00 5 1 0.09 -0.03 0.02 -0.00 -0.01 -0.01 -0.06 0.08 0.04 6 7 -0.06 0.03 -0.11 0.05 0.04 0.04 -0.02 -0.24 0.12 7 7 -0.03 0.02 -0.07 0.01 0.04 0.03 -0.09 -0.15 -0.09 8 7 0.02 0.01 -0.07 0.00 0.03 0.03 -0.04 -0.06 0.01 9 7 0.08 -0.01 -0.00 -0.04 -0.00 -0.00 0.03 0.05 0.01 10 7 -0.16 0.04 -0.08 0.12 0.00 0.04 -0.19 -0.13 0.00 11 6 -0.07 0.04 -0.09 0.04 0.04 0.04 -0.07 -0.26 -0.02 12 6 -0.00 0.02 -0.10 0.03 0.04 0.04 0.00 -0.12 0.14 13 6 0.08 -0.01 -0.06 -0.03 0.03 0.03 -0.05 0.06 -0.02 14 6 0.09 -0.02 0.00 -0.03 0.01 0.00 -0.05 0.08 -0.01 15 6 0.04 -0.02 0.05 -0.02 -0.01 -0.02 -0.04 0.07 -0.02 16 6 -0.02 -0.01 0.10 0.02 -0.03 -0.04 -0.02 0.07 -0.03 17 6 -0.07 -0.01 0.15 0.03 -0.04 -0.06 -0.01 0.06 -0.05 18 6 -0.07 -0.01 0.15 -0.00 -0.05 -0.06 -0.00 0.06 -0.07 19 6 -0.01 -0.01 0.10 -0.04 -0.03 -0.04 -0.02 0.07 -0.05 20 6 0.04 -0.02 0.05 -0.05 -0.01 -0.02 -0.04 0.07 -0.03 21 6 0.12 -0.02 0.01 -0.05 0.01 -0.00 -0.04 0.08 -0.01 22 6 0.10 -0.02 0.01 -0.04 0.00 -0.00 0.04 0.07 0.01 23 6 0.03 -0.01 -0.00 -0.03 -0.00 -0.00 0.21 0.04 0.03 24 6 0.04 -0.01 -0.01 -0.04 -0.00 -0.00 0.11 0.04 0.02 25 6 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.08 0.01 0.02 26 6 -0.18 -0.00 -0.06 -0.22 -0.02 -0.05 -0.01 -0.02 -0.02 27 6 -0.22 0.01 -0.07 -0.19 -0.02 -0.04 -0.07 -0.06 -0.02 28 6 -0.08 0.02 -0.05 0.05 -0.00 0.02 -0.04 -0.06 0.02 29 6 0.10 0.03 -0.02 0.25 0.02 0.07 0.05 -0.03 0.06 30 6 0.14 0.02 -0.00 0.21 0.02 0.06 0.11 0.00 0.06 31 6 -0.13 0.03 -0.07 0.09 0.00 0.03 -0.12 -0.10 0.01 32 1 -0.12 0.05 -0.09 0.05 0.04 0.04 -0.10 -0.35 -0.07 33 1 0.03 0.01 -0.10 0.03 0.04 0.04 0.04 -0.06 0.23 34 1 -0.03 -0.01 0.10 0.04 -0.03 -0.04 -0.02 0.07 -0.02 35 1 -0.11 -0.00 0.21 0.01 -0.06 -0.09 0.02 0.06 -0.09 36 1 0.15 -0.02 0.02 -0.07 0.01 -0.00 -0.09 0.09 -0.02 37 1 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.31 0.03 0.04 38 1 -0.31 -0.02 -0.07 -0.42 -0.04 -0.09 -0.04 -0.02 -0.04 39 1 -0.37 0.00 -0.10 -0.35 -0.04 -0.08 -0.14 -0.08 -0.05 40 1 0.22 0.04 -0.00 0.43 0.03 0.12 0.07 -0.03 0.08 41 1 0.28 0.02 0.03 0.36 0.03 0.10 0.17 0.03 0.09 42 1 0.08 -0.01 -0.05 -0.05 0.04 0.03 -0.05 0.07 -0.10 43 1 0.11 -0.02 -0.09 -0.03 0.04 0.04 -0.05 0.11 0.03 4 5 6 A A A Frequencies -- 31.0029 41.9909 44.7123 Red. masses -- 8.1786 6.7894 9.6514 Frc consts -- 0.0046 0.0071 0.0114 IR Inten -- 0.4869 0.9720 1.6299 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.04 -0.08 0.11 -0.04 0.03 0.05 -0.12 0.01 2 9 -0.17 -0.01 0.16 -0.19 0.09 0.05 0.11 0.14 -0.12 3 9 0.01 0.05 -0.06 0.03 -0.05 -0.06 -0.15 0.01 0.23 4 8 0.08 0.04 -0.03 -0.11 -0.03 -0.05 -0.01 -0.03 -0.08 5 1 0.09 0.02 -0.07 -0.12 -0.02 0.01 -0.01 -0.04 -0.06 6 7 0.28 -0.14 0.15 0.12 0.05 0.03 0.13 -0.03 0.05 7 7 0.01 -0.07 -0.06 0.23 0.02 0.13 -0.15 -0.02 -0.04 8 7 0.09 0.00 0.03 -0.01 -0.02 0.04 0.00 0.00 0.00 9 7 -0.03 0.03 -0.04 -0.07 -0.04 -0.03 -0.00 -0.12 -0.01 10 7 0.13 -0.06 0.02 -0.03 0.07 -0.05 0.03 0.26 -0.14 11 6 0.13 -0.15 0.02 0.30 0.06 0.12 -0.07 -0.04 -0.01 12 6 0.26 -0.04 0.15 -0.06 -0.00 -0.01 0.17 -0.01 0.06 13 6 0.04 0.09 -0.01 -0.08 -0.06 0.04 -0.02 0.01 -0.01 14 6 0.04 0.05 -0.02 -0.10 -0.03 -0.03 -0.02 -0.03 -0.02 15 6 0.00 0.03 -0.00 -0.06 -0.01 -0.04 -0.03 0.01 0.03 16 6 -0.04 0.02 0.05 -0.12 0.02 -0.01 0.04 0.05 -0.06 17 6 -0.12 0.00 0.10 -0.12 0.05 0.01 0.03 0.10 -0.02 18 6 -0.15 0.00 0.11 -0.05 0.05 -0.01 -0.07 0.10 0.13 19 6 -0.10 0.02 0.05 0.01 0.02 -0.04 -0.14 0.06 0.22 20 6 -0.03 0.03 -0.01 -0.01 -0.01 -0.05 -0.11 0.03 0.16 21 6 0.02 0.04 -0.03 -0.12 -0.03 -0.04 -0.02 -0.09 0.00 22 6 -0.03 0.04 -0.05 -0.05 -0.04 -0.02 0.00 -0.12 -0.01 23 6 -0.13 0.02 -0.09 0.16 -0.04 0.04 0.05 -0.12 0.01 24 6 -0.07 0.02 -0.06 0.04 -0.03 0.01 0.02 -0.11 -0.00 25 6 -0.05 0.01 -0.05 0.03 -0.02 -0.00 0.01 -0.07 -0.02 26 6 -0.01 -0.01 -0.06 0.01 -0.00 0.01 0.01 -0.01 0.03 27 6 0.03 -0.02 -0.04 -0.00 0.02 -0.00 0.01 0.06 -0.00 28 6 0.03 -0.03 -0.02 0.01 0.02 -0.02 0.02 0.07 -0.08 29 6 -0.02 -0.01 -0.02 0.03 0.00 -0.03 0.02 0.02 -0.13 30 6 -0.06 0.00 -0.03 0.04 -0.02 -0.02 0.01 -0.06 -0.10 31 6 0.08 -0.04 0.00 -0.01 0.05 -0.04 0.02 0.17 -0.11 32 1 0.10 -0.23 -0.03 0.47 0.10 0.17 -0.15 -0.05 -0.04 33 1 0.35 0.01 0.24 -0.24 -0.03 -0.08 0.31 0.01 0.10 34 1 -0.03 0.02 0.04 -0.18 0.02 0.00 0.11 0.06 -0.16 35 1 -0.21 -0.01 0.17 -0.05 0.09 0.01 -0.09 0.12 0.16 36 1 0.05 0.04 -0.02 -0.18 -0.03 -0.05 -0.05 -0.10 0.04 37 1 -0.18 0.02 -0.11 0.27 -0.03 0.07 0.08 -0.11 0.03 38 1 -0.01 -0.01 -0.07 -0.01 -0.01 0.02 0.00 -0.02 0.08 39 1 0.06 -0.03 -0.04 -0.03 0.03 0.00 0.01 0.11 0.04 40 1 -0.02 -0.02 0.00 0.04 0.01 -0.05 0.02 0.02 -0.18 41 1 -0.09 0.01 -0.03 0.06 -0.03 -0.03 0.02 -0.10 -0.13 42 1 -0.01 0.11 -0.07 -0.06 -0.07 0.08 -0.06 0.02 -0.01 43 1 0.05 0.16 0.04 -0.13 -0.09 0.05 -0.01 0.03 0.00 7 8 9 A A A Frequencies -- 57.3166 62.5644 86.2237 Red. masses -- 7.5922 8.0060 8.1855 Frc consts -- 0.0147 0.0185 0.0359 IR Inten -- 0.1388 0.9231 0.2306 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 0.02 -0.05 0.16 0.02 0.01 -0.05 -0.03 -0.10 2 9 0.07 -0.04 -0.05 0.07 -0.03 0.00 -0.03 -0.08 0.11 3 9 -0.14 0.04 0.09 -0.06 0.06 0.07 -0.01 0.10 -0.05 4 8 -0.01 0.01 -0.00 0.07 0.04 0.02 0.08 0.10 0.04 5 1 -0.01 0.03 -0.06 0.07 0.03 0.03 0.09 0.06 -0.01 6 7 -0.03 -0.05 -0.03 -0.19 -0.09 -0.03 -0.21 -0.05 0.13 7 7 0.25 -0.03 0.00 0.23 -0.05 -0.02 0.07 0.02 0.05 8 7 0.00 -0.03 -0.04 0.01 -0.02 -0.03 0.02 0.09 0.10 9 7 0.17 0.03 0.03 -0.09 0.01 -0.03 0.02 -0.09 0.04 10 7 -0.22 -0.05 -0.04 0.28 0.01 0.06 -0.04 0.24 -0.18 11 6 0.22 -0.04 0.00 0.10 -0.09 -0.02 -0.07 -0.05 0.07 12 6 -0.15 -0.04 -0.06 -0.24 -0.05 -0.03 -0.15 0.04 0.15 13 6 0.01 0.00 -0.04 0.05 0.04 -0.03 0.01 0.16 0.07 14 6 0.01 0.01 -0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 -0.01 0.01 0.00 0.03 0.03 0.02 0.01 0.07 0.03 16 6 0.05 -0.01 -0.04 0.07 0.01 0.00 -0.01 0.03 0.08 17 6 -0.00 -0.02 -0.00 0.03 -0.01 0.03 0.01 -0.03 0.03 18 6 -0.13 -0.02 0.08 -0.07 -0.01 0.09 0.07 -0.03 -0.10 19 6 -0.18 -0.00 0.12 -0.10 0.01 0.10 0.08 0.01 -0.14 20 6 -0.11 0.01 0.07 -0.04 0.03 0.06 0.03 0.06 -0.06 21 6 0.08 0.01 0.00 0.04 0.04 0.01 -0.02 0.05 0.05 22 6 0.06 0.02 0.00 0.03 0.02 -0.01 -0.01 -0.02 0.01 23 6 -0.10 0.03 -0.03 0.05 0.01 -0.02 -0.03 -0.12 -0.08 24 6 0.08 0.03 0.01 -0.09 0.00 -0.04 0.01 -0.14 -0.00 25 6 0.13 0.03 0.02 -0.16 -0.01 -0.06 0.04 -0.14 0.00 26 6 0.12 0.02 0.01 -0.15 -0.01 -0.06 0.05 -0.10 0.03 27 6 0.07 0.01 0.01 -0.10 -0.01 -0.04 0.04 -0.05 0.02 28 6 0.04 0.00 0.01 -0.06 -0.01 -0.03 0.05 -0.04 -0.04 29 6 0.09 0.02 0.03 -0.13 -0.01 -0.04 0.06 -0.08 -0.08 30 6 0.13 0.03 0.03 -0.18 -0.01 -0.06 0.06 -0.13 -0.05 31 6 -0.09 -0.02 -0.02 0.11 -0.00 0.01 0.01 0.07 -0.10 32 1 0.38 -0.05 0.03 0.22 -0.13 -0.01 -0.06 -0.12 0.03 33 1 -0.36 -0.03 -0.09 -0.45 -0.03 -0.04 -0.23 0.08 0.19 34 1 0.14 -0.01 -0.10 0.14 0.01 -0.03 -0.04 0.02 0.15 35 1 -0.17 -0.05 0.11 -0.11 -0.03 0.12 0.10 -0.05 -0.16 36 1 0.15 0.01 0.02 -0.00 0.04 0.01 -0.03 0.05 0.11 37 1 -0.22 0.03 -0.06 0.09 -0.00 -0.02 -0.05 -0.15 -0.12 38 1 0.15 0.03 0.01 -0.16 -0.01 -0.07 0.04 -0.11 0.07 39 1 0.05 -0.00 -0.01 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 0.07 0.01 0.03 -0.12 -0.01 -0.04 0.07 -0.07 -0.12 41 1 0.15 0.04 0.04 -0.21 -0.01 -0.06 0.07 -0.17 -0.08 42 1 0.00 0.01 -0.08 0.04 0.05 -0.10 -0.03 0.18 0.01 43 1 0.02 0.03 -0.03 0.07 0.09 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 104.3642 128.4762 138.9987 Red. masses -- 6.6925 7.6531 9.5632 Frc consts -- 0.0429 0.0744 0.1089 IR Inten -- 2.6374 1.5465 0.6037 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.08 -0.06 -0.03 -0.03 -0.03 2 9 -0.04 -0.01 0.03 0.07 -0.04 -0.06 -0.15 0.01 0.08 3 9 -0.11 0.04 0.08 0.09 0.04 -0.17 -0.18 -0.01 0.18 4 8 -0.02 0.02 0.00 -0.20 0.03 0.06 -0.05 -0.02 -0.02 5 1 -0.02 0.01 0.11 -0.22 0.15 0.04 -0.05 -0.00 -0.06 6 7 0.19 -0.02 -0.06 0.05 0.05 -0.02 -0.11 0.03 0.08 7 7 -0.00 -0.00 -0.16 -0.07 -0.02 0.11 0.01 0.01 0.16 8 7 -0.12 0.02 -0.15 -0.01 -0.09 0.04 0.10 -0.02 0.14 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.28 0.00 0.01 10 7 0.09 0.09 0.04 0.15 0.21 -0.04 0.17 -0.26 0.06 11 6 0.17 -0.03 -0.10 -0.03 0.06 0.06 -0.11 0.04 0.11 12 6 0.01 0.01 -0.09 0.06 -0.05 -0.03 0.02 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.16 0.06 0.01 -0.05 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.02 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.02 0.03 -0.03 0.02 -0.02 -0.05 16 6 -0.10 0.02 0.08 0.04 0.01 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.17 -0.14 -0.01 0.07 0.08 -0.00 -0.11 19 6 0.12 0.01 -0.15 -0.13 -0.00 0.04 0.06 -0.00 -0.08 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.05 -0.02 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.06 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.08 0.05 0.16 -0.03 -0.00 23 6 -0.06 -0.03 0.03 0.03 0.01 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.03 0.06 0.13 -0.01 0.04 0.16 0.02 -0.01 25 6 -0.03 -0.04 0.05 0.04 -0.07 0.03 0.08 0.07 -0.06 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.01 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.04 -0.11 -0.09 -0.00 -0.10 0.09 -0.12 28 6 -0.08 -0.01 0.03 -0.12 -0.10 -0.00 -0.11 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.29 -0.05 -0.09 -0.05 0.13 0.09 -0.19 0.06 0.11 33 1 -0.04 0.03 -0.07 0.11 -0.09 -0.09 0.05 -0.02 0.08 34 1 -0.18 0.02 0.16 0.11 0.01 -0.07 -0.02 -0.01 -0.04 35 1 0.27 0.01 -0.31 -0.21 -0.03 0.13 0.15 0.01 -0.17 36 1 0.15 -0.02 0.10 0.15 0.08 0.01 0.08 -0.03 -0.00 37 1 -0.17 -0.03 -0.00 -0.05 -0.01 -0.10 -0.10 0.03 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.01 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.01 -0.14 0.11 -0.11 40 1 -0.09 -0.03 0.01 -0.15 -0.10 0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.01 -0.07 0.03 0.05 0.05 -0.13 42 1 -0.10 0.08 -0.20 0.11 -0.20 0.14 0.01 -0.05 0.17 43 1 0.02 0.12 -0.16 -0.12 -0.28 0.03 -0.07 -0.08 0.15 13 14 15 A A A Frequencies -- 153.9550 163.4916 173.6806 Red. masses -- 8.3930 8.8731 9.5580 Frc consts -- 0.1172 0.1397 0.1699 IR Inten -- 7.9882 9.8690 1.0480 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.09 -0.01 0.01 -0.11 0.10 2 9 -0.03 -0.09 0.17 -0.17 0.13 -0.03 -0.12 -0.05 0.11 3 9 -0.16 0.06 0.23 -0.09 -0.19 0.15 -0.13 0.26 -0.06 4 8 -0.16 0.02 0.10 0.16 -0.07 -0.03 -0.02 0.02 -0.22 5 1 -0.18 0.13 0.12 0.18 -0.16 -0.17 -0.04 0.07 -0.04 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.01 -0.06 -0.00 -0.09 7 7 -0.06 -0.06 0.07 0.07 0.02 -0.01 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.01 0.11 0.04 0.02 0.17 -0.07 0.01 9 7 -0.16 0.07 -0.05 0.03 0.10 -0.01 -0.02 -0.06 -0.01 10 7 -0.09 0.07 -0.12 0.04 0.32 -0.06 -0.07 0.08 0.08 11 6 0.01 0.05 0.02 -0.05 -0.02 -0.02 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.11 0.02 0.03 0.04 0.09 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.04 0.06 0.00 0.11 -0.10 0.01 14 6 -0.00 0.00 0.04 0.03 -0.05 -0.06 0.06 -0.00 -0.08 15 6 0.04 0.03 0.05 0.02 -0.13 -0.11 0.16 0.12 -0.15 16 6 0.07 -0.00 0.06 0.01 -0.08 -0.15 0.20 0.10 -0.17 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.01 0.03 -0.07 18 6 0.12 -0.04 -0.05 0.05 0.01 -0.02 -0.08 0.02 -0.08 19 6 0.08 0.00 -0.03 0.05 -0.03 0.02 -0.06 0.04 -0.11 20 6 -0.00 0.03 0.07 -0.00 -0.13 -0.01 0.03 0.13 -0.11 21 6 0.02 0.09 0.00 -0.03 -0.00 -0.08 0.04 -0.10 -0.03 22 6 -0.06 0.10 -0.03 0.00 0.08 -0.02 0.02 -0.10 0.00 23 6 0.01 0.05 -0.09 0.02 0.10 -0.01 -0.06 -0.03 0.08 24 6 -0.10 0.03 -0.07 0.04 0.10 -0.01 -0.06 -0.02 0.03 25 6 -0.06 -0.01 -0.06 0.03 0.03 0.03 -0.06 0.00 0.05 26 6 0.01 -0.04 -0.07 0.02 -0.05 -0.03 -0.03 0.01 0.07 27 6 0.10 -0.06 -0.04 -0.03 -0.16 0.01 0.01 0.00 0.10 28 6 0.12 -0.06 -0.01 -0.06 -0.18 0.10 0.02 -0.00 0.13 29 6 0.08 -0.04 0.00 -0.06 -0.11 0.15 0.00 -0.01 0.12 30 6 -0.00 -0.01 -0.02 -0.02 0.00 0.12 -0.04 0.00 0.09 31 6 0.05 -0.04 -0.05 -0.03 -0.07 0.07 -0.01 0.02 0.12 32 1 -0.00 0.14 0.06 -0.10 -0.04 -0.04 -0.17 0.04 -0.03 33 1 0.10 -0.14 -0.19 0.03 0.04 0.06 0.15 -0.08 -0.09 34 1 0.07 -0.00 0.10 -0.04 -0.08 -0.19 0.28 0.10 -0.18 35 1 0.16 -0.06 -0.11 0.07 0.06 -0.01 -0.15 -0.00 -0.01 36 1 0.04 0.10 -0.03 -0.06 0.01 -0.14 0.01 -0.10 0.00 37 1 0.08 0.03 -0.10 0.01 0.11 -0.01 -0.09 -0.01 0.11 38 1 -0.01 -0.03 -0.11 0.05 -0.04 -0.09 -0.05 0.01 0.08 39 1 0.13 -0.07 -0.05 -0.02 -0.23 -0.05 0.03 -0.02 0.09 40 1 0.10 -0.04 0.04 -0.09 -0.13 0.23 0.02 -0.01 0.12 41 1 -0.03 0.00 -0.02 -0.03 0.07 0.18 -0.06 0.02 0.11 42 1 0.16 -0.23 0.08 -0.04 0.08 -0.02 0.17 -0.11 0.06 43 1 -0.06 -0.31 -0.03 0.06 0.12 0.04 0.02 -0.16 0.02 16 17 18 A A A Frequencies -- 191.5006 220.1505 239.4468 Red. masses -- 7.5305 7.2066 6.9813 Frc consts -- 0.1627 0.2058 0.2358 IR Inten -- 1.1184 5.5525 2.8474 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 -0.00 0.06 -0.11 2 9 0.04 -0.08 0.11 0.13 -0.06 -0.02 0.05 0.04 -0.11 3 9 0.00 0.07 0.05 0.01 0.09 -0.04 -0.06 -0.00 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.02 0.02 -0.10 -0.01 -0.06 0.10 0.10 -0.05 -0.02 6 7 0.03 -0.01 -0.04 -0.04 0.01 0.02 -0.07 0.01 -0.11 7 7 -0.01 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.06 8 7 -0.03 -0.00 -0.06 0.06 -0.01 0.05 0.25 -0.09 0.04 9 7 -0.15 -0.00 -0.05 0.02 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.06 0.05 0.11 -0.13 -0.01 -0.03 0.11 11 6 0.03 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.03 12 6 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.14 -0.07 -0.07 13 6 0.02 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.06 0.00 14 6 0.02 0.00 -0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.03 15 6 0.06 0.04 0.02 -0.11 0.06 0.13 -0.14 0.00 0.10 16 6 0.09 0.02 0.03 -0.19 0.05 0.22 -0.26 0.01 0.18 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.08 0.01 0.03 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.02 0.02 -0.07 19 6 0.04 0.01 0.01 -0.00 0.03 -0.01 -0.03 0.02 -0.03 20 6 0.04 0.04 0.03 -0.05 0.06 0.06 -0.11 -0.00 0.04 21 6 -0.13 -0.01 -0.04 0.03 -0.11 -0.03 0.06 0.03 -0.01 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.02 23 6 0.28 0.01 0.08 -0.04 0.09 0.08 0.07 -0.03 -0.06 24 6 0.17 0.01 0.04 0.01 0.12 -0.05 0.01 -0.06 0.01 25 6 0.19 0.01 0.05 0.03 0.14 -0.08 0.01 -0.08 0.05 26 6 0.09 0.01 0.03 0.06 0.03 -0.17 -0.01 -0.01 0.11 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.21 -0.01 -0.04 -0.01 -0.15 -0.04 -0.04 0.08 0.05 29 6 -0.11 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.01 0.03 0.01 0.12 0.01 0.01 -0.07 0.03 31 6 -0.11 -0.00 -0.02 0.00 -0.14 -0.05 -0.03 0.09 0.06 32 1 0.06 -0.02 -0.05 -0.06 0.01 0.03 -0.21 0.07 -0.03 33 1 -0.02 -0.01 -0.05 0.02 -0.01 0.03 0.22 -0.11 -0.12 34 1 0.12 0.02 0.03 -0.23 0.05 0.27 -0.34 0.01 0.22 35 1 -0.01 -0.04 0.06 0.10 0.01 -0.12 0.12 0.02 -0.19 36 1 -0.13 -0.01 -0.03 0.07 -0.11 -0.01 0.11 0.03 -0.04 37 1 0.52 0.01 0.16 -0.08 0.14 0.15 0.15 -0.07 -0.09 38 1 0.13 0.01 0.05 0.11 0.05 -0.28 -0.03 -0.02 0.18 39 1 -0.20 -0.01 -0.04 0.04 -0.21 -0.20 -0.05 0.10 0.12 40 1 -0.17 -0.01 -0.04 -0.05 -0.06 0.19 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 0.00 0.20 0.08 0.03 -0.10 0.00 42 1 0.02 0.01 -0.05 -0.04 -0.01 0.04 0.16 -0.08 0.01 43 1 0.05 0.01 -0.06 -0.04 -0.01 0.05 -0.01 -0.09 0.08 19 20 21 A A A Frequencies -- 274.5388 284.8070 292.4424 Red. masses -- 10.5161 6.2484 6.7437 Frc consts -- 0.4670 0.2986 0.3398 IR Inten -- 2.6896 2.2031 2.6183 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.03 0.17 -0.14 -0.02 0.04 -0.04 0.03 -0.05 2 9 -0.12 0.19 -0.12 -0.02 0.01 -0.02 0.01 0.03 -0.00 3 9 -0.10 0.12 -0.12 -0.00 -0.03 -0.00 -0.04 0.13 -0.05 4 8 0.21 0.01 0.41 -0.11 0.03 0.11 0.32 -0.09 -0.09 5 1 0.23 -0.08 0.19 -0.13 0.15 -0.04 0.38 -0.35 -0.21 6 7 0.03 0.02 -0.10 -0.04 -0.02 -0.02 0.08 0.03 0.01 7 7 -0.00 -0.06 0.04 0.08 0.02 -0.06 -0.16 -0.06 0.13 8 7 0.02 -0.11 -0.01 0.12 0.05 -0.01 -0.22 -0.13 0.03 9 7 -0.13 -0.00 0.04 0.05 0.00 0.03 0.10 0.02 0.02 10 7 0.10 -0.05 -0.13 -0.12 -0.02 -0.08 -0.08 -0.00 -0.00 11 6 -0.00 0.03 -0.01 -0.02 -0.02 -0.06 0.03 0.05 0.11 12 6 0.05 -0.08 -0.10 0.06 0.04 0.01 -0.11 -0.09 -0.04 13 6 0.09 -0.03 0.01 0.03 0.02 -0.02 -0.02 -0.02 0.03 14 6 0.09 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.00 15 6 0.02 -0.02 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.01 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.03 -0.06 -0.01 -0.00 -0.01 0.01 0.02 0.01 18 6 -0.03 0.02 -0.07 -0.00 -0.00 -0.01 0.01 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.02 0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.04 -0.06 -0.04 -0.04 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.08 -0.00 0.13 0.29 0.01 0.14 0.13 0.02 -0.00 24 6 -0.07 0.01 0.05 0.13 0.02 0.05 0.10 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.05 -0.00 -0.01 26 6 0.10 -0.04 -0.03 -0.18 -0.02 -0.07 -0.11 -0.00 -0.02 27 6 0.01 -0.05 -0.07 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.06 -0.06 -0.14 0.20 -0.01 0.01 0.11 0.02 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.11 -0.01 -0.02 31 6 -0.04 -0.06 -0.16 0.19 -0.01 0.00 0.11 0.02 0.04 32 1 -0.03 0.10 0.02 -0.08 -0.06 -0.09 0.14 0.14 0.18 33 1 0.08 -0.13 -0.17 0.09 0.06 0.05 -0.15 -0.14 -0.13 34 1 -0.04 -0.01 -0.03 -0.00 -0.01 -0.02 -0.04 0.02 0.03 35 1 -0.04 0.01 -0.08 0.01 -0.00 -0.02 0.01 0.01 -0.02 36 1 -0.04 0.07 0.16 0.17 0.00 0.11 -0.08 -0.03 -0.11 37 1 -0.09 0.02 0.16 0.48 0.03 0.21 0.17 0.01 -0.00 38 1 0.16 -0.03 -0.05 -0.31 -0.03 -0.12 -0.19 -0.01 -0.04 39 1 -0.01 -0.02 -0.04 0.01 -0.02 -0.02 -0.01 0.00 0.00 40 1 0.01 -0.02 -0.04 -0.02 -0.01 0.00 -0.02 -0.00 -0.00 41 1 0.15 -0.03 -0.07 -0.27 -0.02 -0.09 -0.17 -0.01 -0.03 42 1 0.17 -0.03 -0.09 0.01 0.02 0.03 0.01 -0.01 -0.10 43 1 0.09 -0.01 0.02 0.03 0.02 -0.02 0.01 0.02 0.04 22 23 24 A A A Frequencies -- 312.2153 342.7899 355.4360 Red. masses -- 10.3932 7.3599 4.8724 Frc consts -- 0.5969 0.5095 0.3627 IR Inten -- 3.8654 9.9900 8.8808 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.21 -0.18 0.01 0.06 -0.05 -0.03 -0.00 0.01 2 9 -0.02 0.05 -0.03 -0.06 0.14 -0.06 -0.05 0.01 -0.03 3 9 -0.03 0.02 -0.03 -0.06 0.27 -0.09 0.01 -0.13 0.00 4 8 -0.02 0.04 0.34 -0.10 -0.24 0.02 0.01 0.12 -0.18 5 1 -0.02 0.13 -0.10 -0.12 -0.15 0.05 0.00 0.18 -0.07 6 7 0.02 0.01 0.02 -0.02 -0.02 0.11 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.01 0.08 -0.08 -0.09 -0.00 0.06 8 7 -0.05 -0.01 0.01 -0.02 0.14 -0.02 -0.11 -0.02 0.02 9 7 0.02 -0.13 -0.19 -0.08 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.05 0.13 0.17 0.01 -0.00 0.02 0.03 -0.00 -0.01 11 6 0.01 0.01 0.03 0.01 -0.04 -0.01 0.02 0.02 0.07 12 6 -0.03 -0.01 0.01 -0.04 0.11 0.10 -0.08 -0.01 0.03 13 6 0.02 0.00 0.01 -0.03 -0.08 0.01 0.06 -0.01 0.02 14 6 0.04 0.06 0.04 0.02 -0.24 0.03 0.09 0.08 0.02 15 6 0.00 -0.01 0.00 0.05 -0.07 0.06 -0.01 0.02 -0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.02 0.01 -0.00 -0.04 17 6 -0.01 -0.00 0.01 0.02 -0.04 0.01 -0.02 -0.01 -0.03 18 6 0.01 -0.00 -0.01 0.05 -0.05 0.01 -0.01 -0.01 -0.05 19 6 -0.02 0.02 -0.01 0.02 -0.12 0.04 -0.05 0.00 -0.02 20 6 -0.02 -0.00 -0.02 0.05 -0.05 0.05 -0.05 -0.01 -0.01 21 6 0.10 0.04 0.00 0.21 -0.12 0.01 0.34 0.00 0.12 22 6 0.05 -0.16 -0.16 -0.02 0.03 0.01 -0.00 0.00 0.01 23 6 0.08 -0.07 -0.12 0.05 0.02 -0.04 0.09 -0.00 0.04 24 6 0.03 -0.03 -0.12 -0.03 0.01 -0.02 -0.06 -0.00 -0.00 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.01 -0.01 0.00 0.00 26 6 0.02 0.16 -0.09 0.02 -0.02 0.03 0.03 0.00 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.05 0.00 0.16 -0.03 0.01 -0.00 -0.03 -0.01 -0.02 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.14 0.08 0.03 -0.03 0.01 0.03 0.01 0.01 31 6 -0.06 -0.03 0.22 -0.03 0.02 -0.01 -0.04 -0.01 -0.02 32 1 0.03 0.03 0.04 0.04 -0.13 -0.05 0.08 0.03 0.09 33 1 -0.03 -0.01 0.00 -0.08 0.17 0.21 -0.11 -0.02 0.02 34 1 -0.03 -0.02 0.01 0.01 -0.05 0.03 0.05 -0.00 -0.06 35 1 0.03 -0.02 -0.05 0.07 -0.04 -0.00 0.02 -0.02 -0.10 36 1 0.11 0.02 0.17 0.49 -0.11 -0.09 0.66 -0.02 0.23 37 1 0.13 -0.05 -0.09 0.14 0.01 -0.03 0.24 -0.00 0.08 38 1 0.03 0.17 -0.13 0.02 -0.02 0.05 0.04 0.00 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.02 0.00 0.01 41 1 -0.05 0.29 0.19 0.05 -0.04 0.00 0.06 0.01 0.01 42 1 0.06 -0.00 -0.01 -0.18 -0.06 0.18 0.19 -0.04 0.04 43 1 0.02 -0.01 -0.00 0.09 -0.09 -0.10 0.02 -0.11 -0.03 25 26 27 A A A Frequencies -- 371.2290 393.1950 399.9353 Red. masses -- 7.8585 2.9281 2.9758 Frc consts -- 0.6381 0.2667 0.2804 IR Inten -- 2.3300 15.6200 3.0482 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 2 9 0.05 -0.01 -0.20 -0.06 0.09 -0.05 0.06 -0.11 0.06 3 9 -0.05 0.06 0.20 0.04 0.06 -0.01 0.01 -0.02 0.01 4 8 0.00 0.03 -0.00 -0.07 0.06 -0.08 -0.02 -0.11 0.09 5 1 -0.01 0.05 0.10 -0.09 0.10 0.27 -0.01 -0.11 -0.24 6 7 0.01 0.00 0.01 -0.00 0.02 -0.05 -0.01 0.02 -0.02 7 7 -0.02 -0.00 0.00 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 -0.00 -0.00 0.03 -0.08 0.03 0.03 -0.05 0.03 9 7 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.02 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 11 6 0.00 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.02 12 6 -0.02 -0.00 0.00 0.03 -0.07 -0.05 0.03 -0.04 -0.02 13 6 0.02 -0.00 0.01 -0.06 0.16 -0.05 -0.09 0.11 -0.05 14 6 0.02 0.02 0.00 -0.02 0.03 0.00 -0.04 -0.09 -0.01 15 6 0.09 0.04 -0.10 -0.02 -0.01 0.04 -0.01 -0.01 -0.02 16 6 -0.11 0.01 0.06 0.06 -0.09 0.01 -0.00 0.09 -0.07 17 6 -0.23 -0.05 0.11 0.05 -0.10 0.00 -0.04 0.10 -0.02 18 6 -0.25 -0.06 0.24 0.05 -0.11 0.06 -0.06 0.11 -0.02 19 6 0.27 -0.08 -0.24 0.04 -0.08 0.03 0.02 0.04 -0.02 20 6 0.28 0.01 -0.18 0.02 -0.01 0.06 0.02 -0.00 -0.04 21 6 0.03 0.01 0.00 0.00 0.01 0.01 0.11 -0.05 0.02 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 23 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.01 -0.00 24 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 0.01 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 30 6 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.02 0.00 0.01 -0.05 0.10 0.05 -0.05 0.07 0.04 33 1 -0.02 -0.00 0.00 0.05 -0.11 -0.12 0.05 -0.06 -0.06 34 1 -0.10 0.00 0.14 0.14 -0.09 0.05 -0.05 0.09 -0.14 35 1 -0.40 0.02 0.47 0.02 -0.13 0.08 -0.04 0.17 0.01 36 1 0.04 0.01 0.02 0.01 0.01 0.03 0.27 -0.05 0.00 37 1 0.02 0.00 0.01 0.01 -0.01 -0.01 0.08 0.01 0.01 38 1 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.02 39 1 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.06 0.01 0.03 40 1 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.06 -0.02 0.01 42 1 0.05 -0.01 0.01 -0.33 0.27 -0.40 -0.41 0.23 -0.34 43 1 0.02 -0.02 -0.01 0.10 0.54 0.16 0.10 0.49 0.12 28 29 30 A A A Frequencies -- 406.2659 445.5117 448.5175 Red. masses -- 2.9403 7.3208 5.6108 Frc consts -- 0.2859 0.8561 0.6650 IR Inten -- 0.0018 79.2064 87.4647 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.06 -0.08 0.01 -0.03 0.03 2 9 -0.00 0.01 -0.00 -0.12 -0.13 -0.09 -0.12 -0.14 -0.10 3 9 -0.00 0.00 -0.00 0.14 0.08 0.08 0.16 0.06 0.11 4 8 0.00 0.01 -0.01 0.08 -0.02 -0.03 0.04 0.01 0.07 5 1 0.00 0.00 0.03 0.11 -0.17 -0.12 0.03 -0.06 0.64 6 7 0.00 -0.00 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.02 7 7 0.00 0.00 -0.00 0.05 0.00 -0.04 -0.01 0.00 0.01 8 7 -0.00 0.00 -0.00 0.04 0.01 -0.01 -0.01 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 -0.11 0.17 -0.02 0.06 -0.12 10 7 0.00 0.00 -0.00 0.06 0.03 -0.05 -0.06 -0.01 0.04 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 0.00 0.02 12 6 -0.00 0.00 0.00 0.04 0.01 -0.01 -0.01 0.00 0.02 13 6 0.00 -0.01 0.00 -0.04 -0.05 0.02 -0.00 -0.01 -0.01 14 6 -0.00 0.01 -0.00 -0.07 -0.01 0.07 0.01 0.01 -0.02 15 6 0.00 0.00 0.00 -0.08 0.05 0.06 -0.02 0.07 -0.03 16 6 0.00 -0.01 0.01 0.00 0.11 -0.10 -0.06 0.10 -0.06 17 6 0.00 -0.01 0.00 -0.08 -0.01 -0.15 -0.08 -0.02 -0.17 18 6 0.00 -0.01 0.00 -0.03 0.01 -0.04 0.02 0.00 -0.08 19 6 -0.00 -0.00 0.00 0.03 -0.13 0.04 -0.05 -0.10 0.11 20 6 -0.00 0.00 0.00 0.04 0.05 0.16 0.05 0.08 0.15 21 6 -0.02 0.00 -0.00 -0.06 -0.01 0.10 0.06 0.01 -0.05 22 6 0.01 -0.00 0.00 0.01 0.01 0.13 -0.02 -0.00 -0.09 23 6 -0.01 -0.00 -0.00 0.07 -0.15 0.01 -0.07 0.08 -0.01 24 6 -0.01 -0.00 -0.00 -0.05 -0.15 0.09 0.05 0.08 -0.06 25 6 0.01 0.00 0.00 -0.12 0.12 -0.03 0.13 -0.06 0.02 26 6 -0.20 -0.02 -0.05 0.01 0.11 -0.07 -0.00 -0.05 0.03 27 6 0.20 0.02 0.05 0.08 0.01 -0.04 -0.08 -0.00 0.00 28 6 0.00 -0.00 -0.00 -0.03 -0.03 -0.03 0.04 0.02 0.03 29 6 -0.20 -0.02 -0.05 0.05 0.08 0.07 -0.06 -0.06 -0.05 30 6 0.21 0.02 0.05 -0.02 0.17 0.00 0.01 -0.10 -0.01 31 6 -0.00 -0.00 -0.00 -0.10 -0.14 -0.03 0.11 0.08 0.04 32 1 0.00 -0.01 -0.00 -0.03 -0.03 -0.05 0.01 0.00 0.02 33 1 -0.00 0.00 0.00 0.06 0.02 -0.00 -0.02 0.01 0.02 34 1 0.00 -0.01 0.01 0.08 0.10 -0.08 -0.03 0.10 0.10 35 1 0.00 -0.01 0.00 0.03 0.17 0.03 0.11 0.16 -0.06 36 1 -0.04 0.00 -0.00 -0.07 -0.00 0.08 0.10 0.01 -0.01 37 1 0.02 -0.00 0.00 0.15 -0.25 -0.11 -0.12 0.14 0.05 38 1 -0.46 -0.04 -0.11 0.10 0.13 -0.17 -0.09 -0.07 0.07 39 1 0.42 0.04 0.10 0.18 -0.02 -0.05 -0.18 -0.00 -0.01 40 1 -0.45 -0.04 -0.11 0.12 0.07 0.20 -0.15 -0.05 -0.14 41 1 0.42 0.04 0.10 0.04 0.21 0.05 -0.06 -0.12 -0.04 42 1 0.03 -0.02 0.03 0.07 -0.09 0.14 0.03 -0.02 0.01 43 1 -0.01 -0.04 -0.01 -0.12 -0.18 -0.03 -0.03 -0.04 -0.01 31 32 33 A A A Frequencies -- 460.6934 479.1478 482.5464 Red. masses -- 5.7890 1.3363 4.0261 Frc consts -- 0.7239 0.1808 0.5523 IR Inten -- 0.7649 22.8779 7.8655 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.04 -0.02 0.01 -0.01 0.01 0.01 0.00 2 9 0.02 0.02 0.03 0.03 0.01 0.03 0.01 -0.02 -0.03 3 9 -0.04 -0.04 -0.03 -0.03 -0.03 -0.00 -0.01 0.04 0.03 4 8 -0.00 -0.03 -0.03 0.01 -0.02 -0.02 -0.06 0.03 -0.02 5 1 -0.00 -0.04 0.03 -0.02 -0.08 0.96 -0.07 0.18 -0.57 6 7 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.01 7 7 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.00 8 7 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 9 7 -0.11 -0.06 0.07 -0.00 -0.02 0.02 -0.02 -0.03 0.05 10 7 -0.10 0.00 -0.06 0.01 0.01 0.00 -0.01 -0.00 -0.04 11 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 13 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.05 0.05 0.00 14 6 0.00 -0.03 0.05 0.01 -0.02 0.01 0.04 0.01 -0.00 15 6 -0.03 -0.01 0.06 0.04 -0.01 -0.05 0.20 -0.05 -0.16 16 6 0.05 0.01 -0.04 -0.02 0.01 0.01 -0.14 0.00 0.09 17 6 0.02 0.04 0.01 0.03 0.03 -0.01 -0.06 0.01 0.02 18 6 -0.06 0.04 0.02 -0.01 0.03 -0.02 0.10 0.00 -0.09 19 6 0.05 0.01 -0.08 -0.05 0.00 0.02 -0.17 -0.05 0.21 20 6 -0.04 -0.02 -0.03 0.02 -0.01 -0.05 0.16 -0.06 -0.09 21 6 0.06 -0.03 0.09 0.00 0.01 -0.01 -0.02 0.01 0.01 22 6 -0.12 0.00 0.05 0.01 0.02 0.01 -0.01 0.00 0.02 23 6 -0.13 -0.09 -0.05 0.02 -0.03 0.01 -0.02 -0.04 0.00 24 6 0.05 -0.08 0.08 0.00 -0.04 0.01 -0.01 -0.03 0.04 25 6 0.27 0.10 0.07 -0.02 0.01 -0.01 0.03 0.03 0.03 26 6 0.03 0.06 -0.03 -0.00 0.02 -0.02 0.01 0.02 0.01 27 6 -0.16 -0.01 -0.07 0.01 0.01 -0.01 -0.02 -0.00 -0.00 28 6 0.09 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.18 0.03 -0.01 0.01 0.01 0.01 -0.03 0.03 0.01 30 6 0.01 0.10 0.01 -0.01 0.02 -0.01 0.00 0.04 0.01 31 6 0.28 -0.05 0.07 -0.02 -0.02 0.01 0.04 -0.03 -0.01 32 1 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.02 0.02 0.01 33 1 0.02 0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.03 34 1 0.06 0.02 -0.10 -0.11 0.01 0.14 -0.32 -0.00 0.13 35 1 -0.13 0.02 0.08 -0.03 0.02 -0.01 0.29 0.05 -0.27 36 1 0.17 -0.03 0.08 -0.02 0.01 -0.04 -0.05 0.01 0.01 37 1 -0.19 -0.15 -0.15 0.05 -0.05 -0.01 -0.03 -0.07 -0.03 38 1 -0.12 0.05 -0.13 0.01 0.02 -0.02 -0.00 0.02 -0.03 39 1 -0.39 -0.05 -0.14 0.03 -0.00 -0.02 -0.05 -0.00 -0.01 40 1 -0.43 0.00 -0.01 0.02 0.01 0.02 -0.07 0.02 0.03 41 1 -0.15 0.10 -0.01 0.00 0.03 0.00 -0.02 0.04 0.00 42 1 -0.04 0.01 -0.01 -0.05 0.02 -0.03 -0.03 0.09 -0.11 43 1 0.04 0.03 0.00 0.04 0.04 0.00 0.14 0.16 0.03 34 35 36 A A A Frequencies -- 538.0406 542.8449 556.8998 Red. masses -- 6.3010 7.5014 6.2045 Frc consts -- 1.0747 1.3024 1.1337 IR Inten -- 344.2367 45.0667 3.0068 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.05 -0.03 0.14 0.13 -0.07 -0.03 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.02 -0.03 0.03 -0.00 0.03 3 9 0.09 -0.05 0.09 0.04 -0.03 0.05 -0.01 0.04 -0.01 4 8 0.06 -0.10 0.07 0.02 -0.05 0.03 0.06 0.03 -0.02 5 1 0.09 -0.27 0.04 0.05 -0.13 -0.32 0.09 -0.16 -0.01 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.00 -0.01 0.01 -0.00 -0.05 0.04 -0.14 0.01 -0.03 10 7 0.03 -0.05 -0.13 -0.07 0.12 0.22 -0.10 -0.02 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.02 0.00 0.00 0.03 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.06 -0.01 -0.01 -0.14 -0.03 -0.02 14 6 -0.09 -0.03 -0.07 -0.05 -0.02 -0.03 -0.13 0.05 -0.05 15 6 -0.00 0.17 -0.11 0.01 0.09 -0.06 -0.04 -0.03 -0.03 16 6 0.04 -0.07 0.08 0.02 -0.04 0.05 -0.00 -0.04 -0.03 17 6 0.05 -0.15 0.02 0.03 -0.08 0.02 0.01 0.01 0.02 18 6 0.05 -0.15 0.03 0.03 -0.09 0.01 0.04 0.00 0.04 19 6 -0.14 0.29 -0.03 -0.09 0.15 -0.01 0.02 -0.02 0.06 20 6 -0.00 0.22 -0.12 0.01 0.12 -0.08 0.06 -0.04 -0.02 21 6 0.05 -0.07 -0.02 0.03 -0.03 -0.00 0.01 0.07 0.01 22 6 -0.02 -0.02 -0.01 -0.03 0.01 0.02 0.38 0.03 0.10 23 6 0.01 0.02 -0.03 -0.02 -0.13 0.05 0.11 0.00 0.03 24 6 -0.03 0.03 0.05 0.00 -0.12 -0.06 -0.17 0.01 -0.05 25 6 -0.02 0.04 0.11 0.06 -0.06 -0.19 -0.04 -0.00 -0.02 26 6 -0.02 -0.00 0.10 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.02 0.10 0.03 0.06 -0.20 -0.09 -0.02 -0.02 28 6 0.01 -0.02 -0.04 -0.03 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.07 0.06 0.03 -0.10 -0.12 -0.08 -0.03 -0.02 30 6 -0.02 0.07 0.08 0.06 -0.10 -0.14 0.10 0.01 0.02 31 6 0.04 -0.03 -0.11 -0.04 -0.02 0.25 0.27 0.07 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 33 1 0.05 0.01 0.02 0.03 0.00 0.01 0.07 0.00 0.01 34 1 0.13 -0.07 0.30 0.06 -0.04 0.13 -0.04 -0.04 -0.02 35 1 0.01 -0.39 -0.12 0.01 -0.22 -0.07 0.08 0.02 0.01 36 1 0.26 -0.07 -0.00 0.17 -0.03 0.02 -0.27 0.08 -0.05 37 1 0.07 0.00 -0.04 0.01 -0.16 0.01 0.27 0.01 0.09 38 1 -0.02 0.00 0.06 0.05 0.01 -0.12 0.30 0.03 0.07 39 1 -0.06 0.05 0.15 0.07 -0.07 -0.30 0.03 -0.02 0.00 40 1 -0.05 0.05 0.14 0.06 -0.07 -0.28 0.04 -0.01 0.01 41 1 -0.02 0.04 0.05 0.04 -0.05 -0.11 0.29 0.03 0.07 42 1 -0.13 -0.04 0.02 -0.07 -0.02 0.01 -0.00 -0.08 0.11 43 1 -0.15 -0.05 -0.01 -0.08 -0.02 -0.00 -0.31 -0.17 -0.01 37 38 39 A A A Frequencies -- 568.1887 568.8275 578.6998 Red. masses -- 5.6920 4.2330 3.4831 Frc consts -- 1.0827 0.8070 0.6873 IR Inten -- 8.4428 17.8427 29.6238 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 -0.01 0.06 -0.00 0.02 0.02 0.00 2 9 -0.01 0.00 0.03 0.01 0.01 -0.05 -0.04 -0.00 0.00 3 9 -0.03 0.01 0.01 0.04 -0.04 0.00 -0.01 -0.02 0.01 4 8 0.03 0.03 -0.02 -0.05 -0.05 0.02 -0.04 -0.01 0.01 5 1 0.06 -0.09 -0.14 -0.10 0.13 0.17 -0.05 0.11 -0.09 6 7 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.01 0.00 0.01 7 7 0.03 -0.00 -0.00 -0.04 0.00 -0.00 -0.03 -0.00 0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.02 -0.02 0.02 0.00 -0.03 0.01 0.09 -0.00 0.01 10 7 0.01 -0.10 0.07 -0.03 -0.06 0.02 -0.07 -0.00 -0.03 11 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 12 6 0.03 0.00 -0.00 -0.04 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.08 -0.01 0.00 0.13 0.02 0.02 0.09 0.02 0.01 14 6 -0.07 0.03 0.02 0.11 -0.06 0.02 0.08 -0.03 0.02 15 6 -0.04 -0.02 0.02 0.07 0.04 -0.02 -0.01 0.01 0.06 16 6 -0.05 -0.01 0.02 0.07 0.02 -0.01 -0.05 0.04 0.05 17 6 0.14 0.00 -0.12 -0.19 -0.01 0.16 0.14 -0.00 -0.15 18 6 -0.00 0.00 0.03 -0.01 -0.02 -0.07 -0.04 0.00 0.01 19 6 -0.02 -0.02 0.05 0.00 0.03 -0.08 -0.01 0.00 -0.02 20 6 0.10 -0.03 -0.08 -0.13 0.06 0.09 0.01 0.02 -0.02 21 6 0.03 0.02 0.06 -0.06 -0.07 -0.04 -0.02 -0.03 -0.02 22 6 -0.08 -0.00 -0.00 0.05 -0.03 0.02 -0.13 -0.02 -0.04 23 6 -0.02 -0.02 0.00 0.02 -0.04 0.01 0.01 0.01 0.01 24 6 0.02 -0.01 0.01 -0.02 -0.03 0.00 0.01 -0.00 0.00 25 6 0.03 0.09 -0.05 -0.04 0.05 -0.03 -0.15 -0.02 -0.03 26 6 -0.01 0.08 -0.05 0.02 0.05 -0.01 0.03 -0.00 0.02 27 6 0.01 -0.16 0.07 -0.02 -0.08 0.04 -0.01 0.01 0.00 28 6 0.03 -0.12 0.06 -0.06 -0.07 0.01 -0.19 -0.01 -0.05 29 6 0.02 -0.19 0.03 -0.01 -0.09 0.02 -0.02 0.01 -0.00 30 6 -0.01 0.07 -0.06 0.03 0.05 -0.02 0.05 0.00 0.02 31 6 -0.06 0.41 -0.14 0.08 0.21 -0.05 0.20 -0.01 0.05 32 1 -0.02 -0.00 -0.02 0.03 0.01 0.01 0.02 0.00 0.01 33 1 0.06 0.00 0.00 -0.08 -0.00 -0.01 -0.06 -0.00 -0.01 34 1 -0.25 -0.01 0.14 0.35 0.03 -0.16 -0.21 0.03 0.16 35 1 -0.21 -0.01 0.25 0.25 -0.02 -0.37 -0.29 -0.03 0.27 36 1 0.19 0.02 0.12 -0.25 -0.06 -0.10 0.08 -0.04 0.00 37 1 -0.03 -0.04 -0.02 0.02 -0.07 -0.03 -0.07 0.01 -0.02 38 1 -0.03 0.10 -0.21 0.14 0.07 -0.07 0.37 0.03 0.11 39 1 0.00 -0.29 -0.04 0.08 -0.14 0.01 0.30 0.05 0.09 40 1 -0.05 -0.22 0.15 0.05 -0.10 0.11 0.28 0.04 0.07 41 1 -0.10 0.19 0.02 0.11 0.12 0.05 0.36 0.02 0.09 42 1 0.00 -0.04 0.06 -0.02 0.08 -0.10 0.03 0.04 -0.05 43 1 -0.16 -0.09 -0.00 0.28 0.16 0.01 0.17 0.09 0.01 40 41 42 A A A Frequencies -- 590.0806 600.0034 638.5531 Red. masses -- 3.9113 7.4698 9.0569 Frc consts -- 0.8024 1.5844 2.1758 IR Inten -- 12.6604 56.7554 521.0442 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.06 0.01 0.01 -0.09 -0.09 0.01 -0.16 -0.06 2 9 -0.05 -0.02 -0.01 -0.01 0.12 0.01 -0.10 -0.16 -0.11 3 9 0.00 -0.02 0.01 0.04 -0.10 0.07 -0.05 0.04 -0.06 4 8 -0.06 -0.03 0.02 -0.01 -0.06 -0.05 -0.03 -0.05 -0.06 5 1 -0.09 0.17 -0.17 -0.01 -0.05 -0.16 -0.06 0.06 0.20 6 7 0.02 0.01 0.02 -0.01 -0.01 -0.05 0.04 -0.01 -0.02 7 7 -0.05 0.00 0.01 0.04 -0.01 -0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 -0.00 -0.02 0.00 0.01 0.03 0.01 0.02 9 7 -0.08 -0.05 -0.05 -0.05 0.17 0.04 -0.05 0.18 0.17 10 7 0.04 -0.00 -0.01 -0.01 0.02 0.05 -0.02 0.01 0.07 11 6 0.01 0.01 0.02 0.00 -0.01 -0.05 0.02 -0.01 -0.03 12 6 -0.05 -0.00 0.01 0.04 0.01 -0.03 -0.05 0.00 -0.04 13 6 0.13 0.02 -0.01 -0.00 0.02 0.09 0.14 0.02 0.10 14 6 0.11 -0.03 -0.03 -0.01 -0.05 0.20 0.05 -0.05 0.11 15 6 -0.01 0.01 0.05 0.07 0.09 0.14 -0.00 -0.06 -0.05 16 6 -0.06 0.03 0.06 0.10 0.14 0.11 -0.06 -0.10 -0.07 17 6 0.15 -0.02 -0.16 0.05 0.00 0.00 -0.04 -0.04 -0.07 18 6 -0.03 -0.01 0.03 -0.16 -0.06 -0.19 0.16 0.06 0.20 19 6 0.01 0.04 -0.04 -0.19 -0.17 -0.09 0.11 0.38 0.08 20 6 -0.03 0.04 0.00 0.08 0.05 -0.12 -0.05 0.01 -0.01 21 6 -0.04 -0.04 -0.08 -0.10 -0.08 0.17 -0.06 0.00 0.14 22 6 0.25 -0.04 0.04 0.07 -0.02 0.17 -0.02 0.12 0.20 23 6 0.02 -0.03 0.03 0.03 0.14 -0.06 0.02 0.07 -0.08 24 6 -0.06 -0.03 -0.01 -0.01 0.11 -0.03 -0.01 0.06 0.03 25 6 0.09 0.02 0.03 0.03 -0.03 -0.02 0.01 -0.01 -0.02 26 6 -0.00 0.01 0.02 0.02 -0.05 -0.06 0.03 -0.06 -0.11 27 6 -0.02 -0.00 0.02 0.01 0.01 -0.08 0.03 -0.00 -0.13 28 6 0.10 0.01 0.02 0.02 0.02 0.01 0.00 0.01 -0.00 29 6 -0.01 0.01 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 30 6 -0.01 0.01 0.00 0.01 -0.05 -0.00 0.00 -0.02 0.00 31 6 -0.08 -0.02 -0.03 -0.03 0.03 0.03 -0.02 0.09 0.03 32 1 0.03 0.01 0.03 -0.01 -0.01 -0.05 0.01 -0.00 -0.03 33 1 -0.12 -0.00 0.00 0.09 -0.01 -0.04 -0.14 -0.01 -0.08 34 1 -0.22 0.02 0.18 0.10 0.14 0.17 -0.14 -0.11 -0.00 35 1 -0.30 -0.05 0.30 -0.21 -0.16 -0.22 0.18 0.09 0.19 36 1 -0.35 -0.03 -0.16 -0.33 -0.07 0.10 -0.08 0.02 -0.00 37 1 0.10 -0.07 -0.00 0.00 0.22 0.05 0.00 0.14 0.03 38 1 -0.20 -0.01 -0.04 -0.03 -0.06 -0.03 0.03 -0.06 -0.11 39 1 -0.22 -0.02 -0.03 -0.03 -0.00 -0.10 0.03 -0.04 -0.15 40 1 -0.20 -0.01 -0.02 -0.02 -0.00 -0.10 -0.00 0.01 -0.06 41 1 -0.19 -0.00 -0.04 -0.03 -0.07 -0.02 -0.00 -0.03 0.00 42 1 0.03 0.05 -0.09 -0.10 0.05 0.02 0.01 0.07 -0.00 43 1 0.22 0.12 0.00 0.13 0.11 0.06 0.29 0.14 0.08 43 44 45 A A A Frequencies -- 657.3251 667.1869 669.0882 Red. masses -- 7.4121 5.5473 4.5129 Frc consts -- 1.8869 1.4549 1.1903 IR Inten -- 1.8607 158.1417 20.7925 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.10 0.00 -0.00 -0.11 0.03 0.01 0.07 -0.02 2 9 0.00 -0.01 0.00 0.04 0.06 0.04 0.00 -0.01 0.00 3 9 -0.01 0.01 -0.01 0.05 -0.00 0.04 -0.02 0.01 -0.01 4 8 0.01 0.05 0.02 0.01 -0.07 -0.00 0.01 0.04 0.02 5 1 0.01 0.03 0.10 0.02 -0.13 -0.19 0.02 -0.04 0.14 6 7 -0.01 -0.00 -0.01 0.10 0.00 0.02 0.14 -0.01 -0.02 7 7 0.02 -0.00 0.00 -0.14 0.00 -0.04 -0.15 -0.02 -0.07 8 7 -0.02 -0.00 -0.00 0.22 0.01 0.05 0.25 0.01 0.08 9 7 0.05 -0.08 -0.04 -0.02 0.01 0.08 0.07 -0.01 -0.04 10 7 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.01 -0.00 11 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.04 12 6 0.02 -0.00 -0.00 -0.16 0.00 -0.03 -0.18 -0.00 -0.08 13 6 -0.01 0.01 0.00 -0.03 -0.01 -0.01 -0.01 0.03 0.09 14 6 -0.01 0.03 0.00 -0.03 -0.03 -0.09 -0.06 0.04 0.02 15 6 -0.02 -0.00 0.01 0.05 0.02 -0.06 -0.09 0.00 0.05 16 6 0.00 -0.01 -0.02 -0.01 0.02 0.04 0.03 -0.02 -0.04 17 6 -0.01 0.01 0.01 0.04 0.00 0.00 -0.03 0.00 0.03 18 6 0.02 0.01 0.01 -0.07 -0.04 -0.05 0.03 0.01 0.00 19 6 0.00 -0.01 0.03 -0.01 -0.11 -0.08 -0.02 0.01 0.05 20 6 0.03 -0.02 -0.02 -0.08 0.03 0.08 0.09 -0.02 -0.08 21 6 -0.01 -0.11 0.02 0.04 0.21 -0.10 -0.01 -0.13 0.06 22 6 -0.01 -0.15 -0.02 -0.01 0.24 -0.03 -0.03 -0.15 -0.00 23 6 0.01 -0.02 0.01 -0.00 -0.08 0.01 0.01 0.05 -0.00 24 6 -0.04 -0.00 -0.02 -0.01 -0.07 0.02 -0.09 0.04 -0.04 25 6 0.01 -0.08 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 26 6 0.08 -0.27 -0.17 0.02 -0.05 -0.06 0.01 0.03 0.04 27 6 0.06 0.04 -0.28 0.02 0.01 -0.09 -0.03 -0.00 0.05 28 6 0.01 0.07 -0.02 0.01 0.01 -0.00 0.02 -0.00 0.01 29 6 -0.08 0.23 0.20 -0.02 0.06 0.06 -0.00 -0.03 -0.04 30 6 -0.07 -0.08 0.33 -0.02 0.00 0.08 0.03 -0.00 -0.04 31 6 0.00 0.23 -0.10 -0.00 0.07 -0.03 -0.00 -0.04 0.01 32 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.00 -0.05 33 1 0.06 -0.00 0.00 -0.55 -0.00 -0.11 -0.63 -0.03 -0.21 34 1 0.01 -0.01 -0.02 -0.05 0.02 0.06 0.09 -0.02 -0.07 35 1 0.04 0.03 0.00 -0.12 -0.08 -0.03 0.07 0.03 -0.03 36 1 -0.04 -0.13 0.16 0.23 0.23 -0.26 0.02 -0.15 0.22 37 1 0.11 -0.08 -0.05 -0.01 -0.08 0.02 0.24 0.05 0.05 38 1 0.03 -0.29 -0.08 0.02 -0.05 -0.06 -0.05 0.02 0.03 39 1 0.01 0.10 -0.24 0.01 0.00 -0.09 -0.09 -0.01 0.03 40 1 -0.09 0.24 0.13 -0.04 0.06 0.06 -0.06 -0.04 -0.05 41 1 -0.07 -0.13 0.29 -0.03 0.00 0.08 -0.01 -0.01 -0.05 42 1 0.05 -0.01 0.03 -0.11 0.00 0.02 0.03 0.01 0.17 43 1 -0.05 -0.05 -0.01 -0.08 0.05 0.09 -0.14 -0.02 0.16 46 47 48 A A A Frequencies -- 674.6177 694.8625 698.1165 Red. masses -- 3.3288 5.5851 3.6125 Frc consts -- 0.8926 1.5888 1.0373 IR Inten -- 7.0967 37.9512 19.9956 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.02 0.00 -0.01 -0.04 0.03 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.01 -0.00 -0.01 3 9 -0.01 0.00 0.01 -0.03 -0.00 0.03 -0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.02 -0.05 -0.02 -0.00 -0.01 -0.00 5 1 -0.00 -0.00 -0.03 -0.04 0.05 0.03 -0.01 0.01 0.00 6 7 0.03 0.00 0.01 -0.06 0.01 0.03 0.24 0.01 0.07 7 7 -0.03 0.00 -0.01 -0.04 0.01 0.02 0.23 0.01 0.05 8 7 0.06 0.00 0.01 -0.01 -0.01 -0.03 -0.08 -0.00 -0.03 9 7 -0.19 -0.02 -0.06 0.06 -0.02 0.02 0.01 -0.00 0.00 10 7 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.04 0.01 0.04 -0.26 -0.00 -0.05 12 6 -0.04 -0.00 -0.01 0.02 -0.01 0.04 -0.10 -0.00 -0.01 13 6 -0.01 -0.00 -0.01 0.09 -0.02 -0.08 0.01 -0.01 -0.03 14 6 -0.00 0.00 -0.01 0.08 -0.05 -0.01 0.02 -0.01 0.00 15 6 -0.06 0.00 0.05 -0.23 0.01 0.29 -0.02 -0.00 0.03 16 6 0.02 -0.01 -0.02 0.08 0.02 -0.04 0.01 0.01 -0.00 17 6 -0.02 -0.00 0.01 -0.08 -0.01 0.06 -0.01 -0.00 0.01 18 6 0.02 0.00 -0.00 0.07 0.02 -0.07 0.01 0.00 -0.01 19 6 -0.02 0.02 0.03 -0.10 0.06 0.08 -0.01 0.01 0.01 20 6 0.06 -0.00 -0.06 0.22 -0.03 -0.23 0.02 -0.00 -0.02 21 6 0.04 -0.00 0.02 -0.01 0.13 -0.10 -0.00 0.02 -0.01 22 6 0.09 -0.02 0.02 -0.02 0.13 -0.06 -0.00 0.01 -0.01 23 6 -0.03 -0.01 -0.01 0.01 -0.06 0.01 0.00 -0.01 0.00 24 6 0.30 0.00 0.08 -0.07 -0.05 -0.03 -0.01 -0.01 -0.00 25 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.09 -0.02 -0.03 0.03 0.01 0.01 0.00 0.00 0.00 27 6 0.06 0.01 0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 28 6 -0.08 -0.01 -0.02 0.03 0.00 0.01 0.00 0.00 0.00 29 6 0.05 0.02 0.02 -0.02 0.01 0.02 -0.00 0.00 0.00 30 6 -0.08 -0.00 -0.00 0.02 0.01 0.03 0.00 0.00 0.00 31 6 0.01 0.01 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 32 1 -0.02 -0.00 -0.00 0.14 0.01 0.06 -0.80 -0.02 -0.17 33 1 -0.15 -0.00 -0.03 0.09 0.01 0.08 -0.32 0.00 -0.04 34 1 0.09 -0.01 -0.06 0.50 0.02 -0.31 0.05 0.01 -0.03 35 1 0.03 -0.00 -0.02 -0.01 0.01 0.02 -0.00 0.00 0.00 36 1 -0.20 0.00 -0.04 -0.06 0.16 -0.28 -0.02 0.02 -0.04 37 1 -0.69 -0.01 -0.20 0.14 -0.07 0.03 0.02 -0.01 0.00 38 1 0.11 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 39 1 0.31 0.03 0.07 -0.09 -0.00 -0.02 -0.01 -0.00 -0.00 40 1 0.28 0.04 0.08 -0.09 0.00 0.01 -0.01 0.00 0.00 41 1 0.07 0.01 0.03 -0.02 0.01 0.03 -0.00 0.00 0.00 42 1 -0.01 -0.01 0.01 0.06 -0.00 -0.12 0.01 -0.01 -0.06 43 1 -0.04 -0.01 0.01 0.15 0.03 -0.09 0.04 0.00 -0.03 49 50 51 A A A Frequencies -- 740.1068 749.7922 778.6022 Red. masses -- 2.5341 6.3739 6.3978 Frc consts -- 0.8178 2.1112 2.2851 IR Inten -- 12.9753 93.4961 19.4352 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.02 0.03 0.06 0.00 -0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.06 -0.04 -0.07 -0.09 -0.05 -0.11 3 9 -0.00 -0.00 0.00 -0.05 -0.05 -0.05 -0.17 -0.14 -0.15 4 8 -0.00 -0.00 -0.00 -0.00 -0.07 -0.08 0.02 0.03 0.01 5 1 -0.00 -0.00 -0.01 0.01 -0.15 -0.07 0.04 -0.06 -0.03 6 7 0.00 -0.00 -0.00 0.02 -0.04 -0.11 -0.01 0.02 0.07 7 7 0.00 -0.00 -0.00 0.03 -0.04 -0.08 -0.03 0.04 0.02 8 7 -0.01 0.00 0.00 -0.07 0.03 0.08 0.10 -0.01 -0.04 9 7 0.01 -0.00 0.00 0.03 -0.11 -0.15 0.01 -0.00 0.02 10 7 -0.02 -0.00 -0.01 0.02 -0.02 -0.07 -0.01 0.01 0.03 11 6 0.00 -0.00 -0.00 0.02 -0.04 -0.10 -0.00 0.02 0.05 12 6 0.00 0.00 -0.00 0.03 0.05 -0.08 -0.01 -0.02 0.04 13 6 0.01 0.00 0.01 -0.08 0.03 0.32 -0.14 -0.08 -0.22 14 6 0.00 -0.00 0.01 -0.03 -0.06 0.18 -0.01 0.02 -0.05 15 6 -0.00 -0.00 0.01 0.12 0.01 0.06 0.21 0.10 0.09 16 6 0.00 0.00 0.00 0.05 0.09 0.07 0.13 0.29 0.15 17 6 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 0.00 0.00 -0.00 0.04 0.02 0.04 0.10 -0.02 0.10 19 6 -0.00 -0.00 0.00 0.03 0.07 0.02 0.08 -0.04 0.08 20 6 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.03 0.04 21 6 -0.01 0.01 -0.01 0.00 0.24 0.03 0.01 -0.01 0.01 22 6 0.02 0.01 0.00 0.05 0.01 -0.13 -0.03 -0.01 -0.00 23 6 -0.10 -0.01 -0.03 0.01 -0.04 0.01 0.01 0.02 0.01 24 6 -0.03 -0.00 -0.01 0.03 -0.03 -0.09 -0.03 0.01 0.02 25 6 0.19 0.02 0.04 0.00 -0.02 -0.06 0.00 0.01 0.03 26 6 -0.08 -0.00 -0.02 -0.01 0.06 0.04 0.00 -0.04 -0.00 27 6 0.10 0.01 0.02 -0.02 0.05 0.04 0.01 -0.03 -0.00 28 6 -0.20 -0.02 -0.05 0.01 0.01 0.03 -0.01 -0.01 -0.02 29 6 0.10 0.01 0.03 -0.02 -0.02 0.06 0.01 0.02 -0.02 30 6 -0.10 -0.01 -0.02 -0.01 -0.05 0.07 0.00 0.03 -0.03 31 6 0.06 0.01 0.01 0.01 -0.02 -0.05 -0.00 0.01 0.02 32 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.09 0.01 -0.01 0.04 33 1 0.01 -0.00 -0.00 0.11 -0.01 -0.16 -0.18 0.02 0.08 34 1 0.01 0.00 -0.01 0.07 0.09 0.12 0.23 0.28 0.38 35 1 -0.01 0.00 0.01 0.05 0.05 0.05 0.17 0.14 0.16 36 1 0.06 0.01 -0.00 0.18 0.24 0.02 -0.22 -0.01 0.02 37 1 0.71 -0.01 0.19 -0.09 -0.06 -0.04 -0.01 0.01 -0.01 38 1 -0.33 -0.03 -0.07 -0.01 0.05 0.13 -0.02 -0.04 -0.05 39 1 0.22 0.02 0.05 -0.03 0.05 0.04 -0.00 -0.02 0.01 40 1 0.25 0.02 0.07 -0.02 -0.01 0.03 -0.00 0.02 -0.00 41 1 -0.27 -0.02 -0.06 -0.01 0.02 0.13 -0.01 -0.01 -0.07 42 1 -0.00 0.01 0.00 -0.28 0.09 0.27 -0.13 -0.09 -0.18 43 1 0.02 0.01 0.01 0.06 0.17 0.33 -0.17 -0.05 -0.17 52 53 54 A A A Frequencies -- 787.6135 790.0286 817.2310 Red. masses -- 1.9855 6.2857 3.0221 Frc consts -- 0.7257 2.3115 1.1892 IR Inten -- 50.4099 15.1458 90.9077 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 0.02 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.05 0.04 0.03 4 8 0.00 0.01 0.00 0.00 0.04 0.02 -0.00 -0.06 -0.06 5 1 0.00 0.00 -0.02 0.01 0.03 -0.00 0.00 -0.08 -0.07 6 7 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.02 0.02 0.05 7 7 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.04 0.01 8 7 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.07 -0.01 -0.04 9 7 -0.04 0.01 -0.00 -0.00 0.15 0.05 0.04 -0.07 -0.05 10 7 0.01 -0.01 -0.01 0.04 -0.06 -0.17 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 0.02 0.04 12 6 -0.00 -0.00 0.00 -0.01 -0.02 0.02 0.01 -0.01 0.04 13 6 -0.00 -0.00 -0.01 0.00 -0.01 -0.10 -0.01 -0.09 -0.15 14 6 -0.00 0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.12 15 6 0.01 0.01 0.00 0.01 0.01 -0.01 0.02 -0.06 0.01 16 6 0.00 0.01 0.01 0.01 0.01 -0.00 0.04 -0.07 -0.05 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 18 6 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.08 0.02 0.01 19 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.07 -0.03 20 6 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 -0.00 -0.01 21 6 -0.01 -0.02 -0.01 -0.01 -0.12 0.04 0.02 0.17 0.15 22 6 0.03 0.01 0.02 -0.04 0.03 0.09 -0.03 -0.08 -0.04 23 6 -0.17 -0.01 -0.05 0.06 -0.09 -0.03 -0.02 0.05 0.00 24 6 0.15 -0.00 0.03 -0.00 -0.05 -0.14 0.00 0.03 -0.01 25 6 -0.09 -0.02 -0.04 0.08 -0.06 -0.17 -0.01 -0.00 -0.01 26 6 0.02 0.03 0.00 -0.03 0.29 -0.00 0.00 0.01 0.01 27 6 -0.05 0.02 -0.02 -0.00 0.22 -0.01 -0.00 0.01 0.00 28 6 0.09 0.01 0.03 -0.06 0.03 0.10 0.00 0.00 0.00 29 6 -0.05 -0.02 0.00 -0.00 -0.17 0.14 -0.00 -0.01 0.00 30 6 0.01 -0.02 0.02 -0.03 -0.20 0.18 -0.00 -0.02 0.01 31 6 -0.03 -0.01 -0.02 0.04 -0.05 -0.12 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.02 0.02 33 1 -0.00 -0.00 0.00 -0.06 0.00 0.04 -0.19 0.02 0.06 34 1 0.02 0.01 0.01 -0.07 0.01 0.07 -0.46 -0.07 0.18 35 1 0.00 0.01 0.01 0.07 0.01 -0.04 0.15 -0.03 -0.29 36 1 0.06 -0.02 0.01 -0.13 -0.12 0.03 -0.49 0.17 0.15 37 1 0.84 -0.01 0.23 -0.27 -0.02 -0.02 0.12 0.05 0.04 38 1 0.24 0.05 0.08 -0.18 0.25 0.24 -0.01 0.00 0.03 39 1 0.03 0.01 -0.01 -0.00 0.09 -0.13 -0.01 0.01 0.00 40 1 0.06 -0.01 0.02 -0.00 -0.16 -0.03 0.02 -0.01 -0.01 41 1 0.27 0.03 0.11 -0.19 0.05 0.37 0.02 -0.01 0.02 42 1 0.01 -0.00 -0.01 0.06 -0.03 -0.08 -0.09 -0.06 -0.22 43 1 -0.01 -0.01 -0.01 -0.04 -0.05 -0.10 0.13 0.04 -0.16 55 56 57 A A A Frequencies -- 845.2986 848.0490 852.8409 Red. masses -- 1.5733 1.3771 1.5680 Frc consts -- 0.6623 0.5835 0.6719 IR Inten -- 50.7122 11.5972 37.8299 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.00 0.02 0.04 6 7 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 7 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 0.01 0.00 0.00 10 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.03 -0.04 -0.03 0.01 0.00 -0.00 -0.01 -0.00 0.00 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.04 -0.01 -0.05 -0.00 0.00 0.00 0.01 -0.00 -0.01 16 6 -0.10 -0.03 0.07 0.01 0.00 -0.01 -0.09 -0.00 0.08 17 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.09 0.01 -0.08 18 6 0.07 0.03 -0.08 0.00 -0.00 0.00 -0.10 0.00 0.08 19 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 20 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 21 6 -0.01 0.04 0.05 -0.01 0.00 -0.00 0.02 0.00 0.01 22 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 23 6 -0.01 0.03 0.03 0.01 -0.00 0.01 0.00 -0.00 -0.01 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 -0.01 25 6 0.01 -0.00 -0.00 0.07 0.01 0.02 0.00 0.00 0.00 26 6 -0.01 0.02 -0.01 -0.11 -0.01 -0.03 -0.01 -0.00 -0.00 27 6 -0.00 0.02 -0.01 -0.09 -0.01 -0.02 -0.01 -0.00 0.00 28 6 0.00 0.00 0.01 0.04 0.00 0.01 0.00 -0.00 -0.00 29 6 0.00 -0.02 0.00 0.03 0.00 0.01 0.00 0.00 0.00 30 6 0.00 -0.02 0.01 0.02 0.00 0.01 0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 32 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.12 0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 34 1 0.55 -0.02 -0.42 -0.06 0.00 0.04 0.56 0.01 -0.38 35 1 -0.44 0.00 0.48 0.01 -0.00 -0.01 0.45 0.04 -0.51 36 1 -0.04 0.04 0.11 0.04 -0.00 0.00 -0.16 0.01 -0.03 37 1 -0.01 0.05 0.05 0.02 0.01 0.02 0.03 -0.01 -0.01 38 1 0.03 0.02 0.02 0.65 0.07 0.16 0.04 0.00 0.01 39 1 0.04 0.01 -0.01 0.61 0.06 0.15 0.04 0.00 0.01 40 1 -0.00 -0.02 -0.02 -0.22 -0.02 -0.06 -0.02 0.00 -0.00 41 1 -0.01 -0.01 0.01 -0.23 -0.02 -0.05 -0.02 0.00 -0.01 42 1 -0.09 -0.02 -0.07 0.01 0.00 -0.00 -0.01 -0.00 0.01 43 1 0.03 0.03 -0.03 0.01 -0.00 -0.00 -0.02 -0.01 0.00 58 59 60 A A A Frequencies -- 861.8772 873.4034 875.6034 Red. masses -- 1.4594 1.5822 2.1566 Frc consts -- 0.6387 0.7111 0.9742 IR Inten -- 9.0446 43.6032 131.5512 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.02 -0.02 4 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.07 -0.01 5 1 0.00 -0.01 0.00 0.00 -0.04 0.00 0.01 -0.20 0.02 6 7 0.04 0.00 0.02 -0.00 0.00 0.00 -0.00 0.01 0.02 7 7 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 8 7 0.05 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.03 9 7 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.05 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 11 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 -0.18 -0.01 -0.03 -0.00 -0.00 0.00 -0.01 -0.02 0.01 13 6 -0.00 -0.01 -0.01 0.02 0.01 -0.01 0.12 0.02 -0.05 14 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.07 0.02 0.04 15 6 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.04 0.05 -0.05 16 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.03 -0.01 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 18 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.05 19 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 20 6 -0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.02 0.00 21 6 0.01 0.01 0.02 -0.02 0.01 -0.00 -0.14 0.07 -0.00 22 6 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.05 -0.03 0.01 23 6 -0.00 0.01 0.01 0.02 0.01 0.02 -0.01 0.05 0.07 24 6 -0.00 0.00 0.00 -0.07 0.00 -0.01 0.02 0.02 0.04 25 6 0.00 0.00 0.00 0.11 0.01 0.03 -0.03 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.03 0.00 -0.01 0.01 0.02 -0.00 27 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.02 -0.02 28 6 0.00 0.00 0.00 0.07 0.01 0.02 -0.02 0.00 0.00 29 6 0.00 -0.01 0.00 -0.11 -0.02 -0.03 0.03 -0.03 0.01 30 6 -0.00 -0.00 0.00 -0.09 -0.02 -0.02 0.02 -0.03 0.01 31 6 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.10 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.00 0.01 33 1 0.95 0.00 0.18 0.00 -0.00 0.01 0.03 -0.01 0.04 34 1 0.02 -0.00 -0.01 0.02 0.01 0.00 0.08 0.03 -0.00 35 1 -0.04 -0.00 0.04 0.04 0.00 -0.02 0.18 0.01 -0.11 36 1 -0.09 0.02 0.01 0.13 0.01 0.04 0.75 0.03 0.25 37 1 0.01 0.01 0.01 -0.10 0.02 0.01 -0.11 0.09 0.09 38 1 0.00 0.00 0.00 0.09 0.01 0.02 -0.06 0.01 -0.00 39 1 0.00 0.00 -0.01 0.10 0.01 0.02 -0.06 -0.00 -0.06 40 1 0.00 -0.00 -0.00 0.72 0.06 0.17 -0.16 -0.05 -0.08 41 1 0.00 -0.00 0.00 0.57 0.04 0.14 -0.14 -0.04 -0.02 42 1 -0.02 -0.00 -0.02 0.04 0.00 -0.02 0.20 0.01 -0.12 43 1 -0.01 0.01 0.01 0.02 -0.00 -0.02 0.13 -0.00 -0.09 61 62 63 A A A Frequencies -- 893.9558 904.7789 907.6853 Red. masses -- 3.0207 1.4032 4.7101 Frc consts -- 1.4223 0.6768 2.2864 IR Inten -- 218.7974 6.7300 11.8002 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.05 -0.00 -0.00 0.00 0.03 -0.00 -0.11 2 9 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 0.03 0.03 0.03 -0.00 -0.00 -0.00 0.02 0.02 0.02 4 8 0.03 0.13 -0.00 -0.00 -0.01 -0.00 0.03 0.13 0.02 5 1 0.04 0.06 0.02 -0.00 -0.00 0.00 0.02 0.21 -0.01 6 7 -0.00 0.00 0.03 0.04 -0.00 0.00 0.00 -0.01 -0.02 7 7 -0.00 0.04 -0.01 0.03 -0.00 0.01 0.01 0.01 -0.01 8 7 0.05 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.01 0.02 9 7 -0.02 0.04 -0.02 0.00 0.00 -0.00 -0.01 -0.11 0.04 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.01 0.01 0.01 -0.18 -0.00 -0.04 -0.02 -0.01 -0.01 12 6 -0.02 -0.01 0.01 0.02 -0.00 0.00 0.01 0.03 -0.01 13 6 -0.06 -0.10 -0.06 0.00 0.01 0.00 -0.12 -0.08 0.04 14 6 0.01 -0.04 0.08 -0.00 0.00 0.00 0.10 -0.06 -0.05 15 6 0.08 -0.09 0.07 -0.00 0.00 -0.00 0.04 -0.06 0.09 16 6 0.03 -0.06 0.05 -0.00 0.00 -0.00 0.05 -0.04 0.02 17 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.01 18 6 -0.06 0.07 -0.05 0.00 -0.00 0.00 -0.07 0.06 -0.02 19 6 -0.01 0.07 -0.03 0.00 -0.00 0.00 -0.01 0.06 -0.02 20 6 -0.02 -0.05 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.02 21 6 -0.16 -0.05 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.12 22 6 0.06 0.01 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.01 23 6 0.04 -0.04 -0.12 0.00 -0.00 -0.00 -0.06 0.10 0.25 24 6 0.02 -0.02 -0.07 0.00 -0.00 -0.00 -0.05 0.04 0.17 25 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.03 0.06 26 6 -0.00 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.06 -0.03 27 6 -0.01 -0.04 0.04 -0.00 -0.00 0.00 0.02 0.09 -0.11 28 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 29 6 -0.01 0.06 0.00 -0.00 0.00 0.00 0.02 -0.14 -0.01 30 6 -0.00 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.09 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.06 -0.03 0.00 0.95 0.03 0.21 0.09 -0.01 0.01 33 1 0.04 0.01 0.05 -0.12 -0.00 -0.03 -0.03 0.02 -0.02 34 1 0.01 -0.06 -0.05 0.00 0.00 -0.00 -0.12 -0.04 0.07 35 1 -0.05 0.03 -0.11 -0.01 -0.00 0.01 0.09 0.03 -0.23 36 1 0.79 -0.08 0.12 -0.02 0.00 0.00 0.23 -0.01 -0.25 37 1 -0.03 -0.10 -0.23 0.00 -0.00 -0.01 -0.13 0.21 0.41 38 1 0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.02 0.06 0.01 39 1 -0.01 -0.00 0.08 0.00 -0.00 0.00 0.00 0.01 -0.19 40 1 0.00 0.05 0.06 -0.00 0.00 0.00 0.03 -0.12 -0.12 41 1 0.01 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.09 0.02 42 1 -0.21 -0.05 -0.15 0.02 0.00 0.01 -0.34 -0.02 0.03 43 1 0.07 0.06 -0.03 -0.01 -0.01 -0.01 -0.04 0.07 0.12 64 65 66 A A A Frequencies -- 934.2203 945.7173 977.1948 Red. masses -- 3.8261 4.0781 6.2424 Frc consts -- 1.9675 2.1490 3.5121 IR Inten -- 392.8669 27.4742 11.6845 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.02 0.01 -0.07 0.00 -0.00 -0.00 2 9 -0.04 -0.02 -0.05 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.03 0.03 0.03 0.02 0.02 0.01 0.00 -0.00 0.00 4 8 -0.03 -0.10 -0.00 -0.03 -0.08 -0.01 0.00 0.02 0.00 5 1 -0.06 -0.02 0.09 -0.04 -0.04 0.01 0.01 -0.01 -0.01 6 7 0.00 0.01 -0.01 -0.00 0.02 0.00 -0.07 0.36 0.26 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.04 -0.16 -0.17 8 7 -0.01 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.13 0.03 9 7 -0.02 -0.12 0.06 0.01 0.15 -0.06 -0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.11 -0.29 12 6 0.00 -0.03 -0.01 -0.00 -0.04 -0.00 -0.02 -0.13 0.16 13 6 0.01 0.19 -0.04 -0.00 0.15 -0.05 -0.00 -0.03 0.05 14 6 -0.04 0.08 -0.11 -0.03 0.05 -0.01 -0.01 -0.01 -0.00 15 6 0.11 -0.10 0.09 0.08 -0.06 0.05 -0.00 0.00 0.00 16 6 0.06 -0.02 0.08 0.05 -0.06 0.07 -0.00 0.00 -0.00 17 6 0.03 0.01 0.02 0.03 0.01 0.02 -0.00 -0.00 0.00 18 6 -0.05 0.07 -0.07 -0.05 0.09 -0.05 0.00 -0.00 0.00 19 6 -0.00 0.05 -0.02 -0.00 0.06 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.03 0.00 -0.00 0.00 0.00 21 6 -0.00 0.01 0.00 -0.01 0.01 0.02 0.02 -0.01 -0.01 22 6 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 23 6 0.05 0.14 -0.17 -0.07 -0.19 0.25 -0.00 0.01 0.00 24 6 -0.03 0.03 0.09 0.03 -0.02 -0.11 0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 26 6 0.00 0.04 -0.02 -0.00 -0.04 0.02 0.04 0.00 0.01 27 6 0.00 0.05 -0.05 0.00 -0.05 0.06 -0.04 -0.00 -0.01 28 6 -0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.01 0.08 0.01 0.00 -0.00 -0.00 30 6 -0.00 -0.03 0.01 0.00 0.03 -0.01 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 -0.04 0.07 0.03 -0.04 0.05 0.01 0.11 -0.12 -0.41 33 1 0.02 -0.06 -0.05 0.02 -0.06 -0.04 0.03 -0.41 -0.29 34 1 0.05 -0.02 0.07 0.05 -0.07 0.06 -0.01 0.00 -0.00 35 1 -0.14 0.02 -0.01 -0.08 0.07 -0.04 -0.00 -0.00 -0.00 36 1 0.10 0.01 0.06 0.05 0.00 0.10 -0.05 -0.00 -0.06 37 1 0.08 0.01 -0.36 -0.15 0.01 0.54 -0.00 0.00 -0.01 38 1 0.01 0.05 -0.04 0.00 -0.05 0.07 -0.20 -0.02 -0.05 39 1 0.05 0.02 -0.08 -0.08 -0.02 0.07 0.23 0.02 0.05 40 1 0.03 -0.07 -0.05 -0.03 0.07 0.05 0.01 -0.00 0.00 41 1 -0.00 -0.03 0.02 0.00 0.03 -0.01 -0.01 -0.00 -0.00 42 1 0.46 0.04 0.27 0.38 0.02 0.21 -0.02 -0.01 -0.02 43 1 -0.37 -0.29 -0.14 -0.29 -0.24 -0.16 -0.02 0.02 0.12 67 68 69 A A A Frequencies -- 977.3886 1002.7285 1003.0225 Red. masses -- 1.3596 1.3832 2.7694 Frc consts -- 0.7652 0.8194 1.6416 IR Inten -- 0.4830 9.6755 119.4625 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.01 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 5 1 -0.00 0.00 -0.00 -0.02 0.09 0.00 -0.09 0.50 0.01 6 7 0.00 -0.03 -0.02 0.00 0.00 -0.00 0.00 0.02 -0.00 7 7 -0.00 0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.08 0.03 8 7 0.00 0.01 -0.00 0.01 0.01 0.00 0.04 0.03 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.02 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 13 6 -0.00 0.00 -0.00 -0.03 0.02 -0.01 -0.16 0.10 -0.07 14 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.20 -0.07 0.17 15 6 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.05 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 18 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.03 -0.05 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.05 -0.00 21 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.05 0.00 -0.02 22 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.02 -0.02 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.10 0.01 0.03 -0.04 0.00 -0.01 30 6 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 0.05 0.00 0.01 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.01 0.01 0.03 -0.01 0.02 0.01 -0.04 0.09 0.03 33 1 -0.00 0.03 0.02 0.01 -0.01 -0.01 0.03 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.10 0.01 -0.12 35 1 0.00 0.00 -0.00 0.01 -0.01 0.00 0.07 -0.04 0.00 36 1 0.01 0.00 0.00 0.03 0.00 -0.03 0.15 0.01 -0.13 37 1 -0.03 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.02 38 1 -0.62 -0.06 -0.14 -0.02 0.00 -0.01 0.01 0.00 -0.00 39 1 0.72 0.07 0.17 0.02 -0.00 0.00 -0.01 -0.00 0.00 40 1 0.04 0.00 0.01 -0.61 -0.05 -0.15 0.23 0.03 0.06 41 1 -0.04 -0.00 -0.01 0.71 0.06 0.17 -0.27 -0.02 -0.07 42 1 0.00 0.00 0.00 0.03 -0.01 0.06 0.13 -0.03 0.34 43 1 -0.00 -0.00 -0.01 -0.05 -0.05 -0.05 -0.28 -0.26 -0.29 70 71 72 A A A Frequencies -- 1032.4771 1037.0468 1046.5192 Red. masses -- 3.4503 2.8874 3.1034 Frc consts -- 2.1671 1.8296 2.0025 IR Inten -- 563.3240 7.0898 95.3100 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.03 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.05 0.04 0.04 0.00 0.00 0.00 -0.02 -0.01 -0.01 4 8 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.15 -0.00 5 1 -0.02 0.08 0.16 -0.00 0.02 0.01 -0.10 0.41 0.02 6 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 8 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 9 7 -0.01 0.04 0.01 -0.01 -0.03 0.02 -0.01 0.07 0.03 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 13 6 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.09 -0.08 0.05 14 6 0.03 0.02 -0.11 0.01 0.01 -0.03 0.21 0.14 -0.18 15 6 0.06 -0.15 0.08 0.00 -0.01 0.01 -0.04 0.04 0.01 16 6 -0.08 0.24 -0.08 -0.00 0.01 -0.00 0.02 -0.06 -0.00 17 6 -0.05 0.00 -0.04 -0.00 -0.00 -0.00 0.01 -0.01 0.01 18 6 0.05 -0.21 0.04 0.00 -0.01 0.00 -0.02 0.05 -0.00 19 6 -0.02 0.10 -0.03 -0.00 0.01 -0.00 0.00 -0.04 0.01 20 6 -0.04 -0.10 -0.03 -0.00 -0.01 -0.00 0.03 0.04 0.01 21 6 -0.03 0.04 0.04 -0.00 0.01 0.00 -0.07 0.07 0.04 22 6 0.00 -0.05 0.00 -0.00 -0.00 0.01 0.01 -0.08 0.02 23 6 -0.01 -0.04 0.03 -0.00 0.04 0.00 0.01 -0.03 -0.02 24 6 0.00 0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.00 25 6 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.00 -0.00 0.00 26 6 0.00 -0.02 0.00 -0.01 0.19 -0.05 0.00 -0.01 -0.00 27 6 -0.00 0.01 -0.00 -0.01 -0.18 0.09 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 0.01 -0.02 -0.04 -0.00 0.00 0.00 29 6 0.00 -0.01 0.00 -0.01 0.20 -0.05 0.00 -0.01 -0.00 30 6 -0.00 0.01 -0.01 -0.00 -0.18 0.09 -0.00 0.01 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.06 -0.04 33 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.03 0.01 34 1 -0.19 0.26 -0.43 -0.01 0.01 -0.02 -0.03 -0.07 0.13 35 1 -0.09 -0.59 -0.10 0.00 -0.03 -0.02 0.12 0.19 -0.05 36 1 0.10 0.02 0.25 0.02 0.00 0.03 0.13 0.01 0.61 37 1 -0.03 -0.02 0.06 -0.01 0.06 0.04 0.01 -0.08 -0.09 38 1 -0.01 -0.03 0.04 0.06 0.25 -0.38 0.00 -0.00 -0.01 39 1 -0.01 0.04 0.02 0.07 -0.43 -0.09 -0.00 0.02 0.01 40 1 -0.01 -0.02 0.02 0.07 0.26 -0.35 -0.00 -0.01 0.01 41 1 -0.00 0.05 0.02 0.05 -0.45 -0.12 -0.00 0.03 0.01 42 1 -0.05 0.00 0.01 -0.02 0.00 -0.00 -0.22 -0.03 -0.09 43 1 -0.06 -0.01 0.06 -0.01 0.01 0.03 -0.09 0.15 0.26 73 74 75 A A A Frequencies -- 1052.3606 1099.4113 1148.2285 Red. masses -- 4.3145 2.0737 1.3465 Frc consts -- 2.8152 1.4768 1.0460 IR Inten -- 49.6070 23.1650 12.2716 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.03 0.13 0.01 -0.01 0.06 0.01 0.00 -0.02 -0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.37 -0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.01 -0.01 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.02 0.03 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.02 -0.30 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.03 0.07 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.02 0.01 0.05 0.02 0.01 -0.05 -0.00 0.00 0.01 15 6 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.02 -0.00 -0.02 0.05 0.06 0.00 -0.01 -0.02 23 6 -0.00 0.01 0.00 0.01 0.11 -0.05 0.00 -0.01 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.07 -0.07 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.13 -0.01 -0.03 0.05 26 6 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 0.04 -0.02 0.04 0.05 30 6 0.00 -0.00 0.00 0.00 0.05 -0.04 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 32 1 0.04 -0.47 -0.15 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.06 -0.49 -0.31 -0.00 0.01 0.01 0.00 -0.00 0.00 34 1 -0.02 0.00 -0.03 -0.00 0.00 0.01 -0.01 0.00 -0.01 35 1 -0.00 -0.02 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 36 1 -0.01 -0.01 -0.12 0.01 -0.01 0.01 -0.01 0.00 0.02 37 1 0.00 0.01 0.01 -0.15 0.60 0.58 0.00 -0.03 -0.03 38 1 0.00 0.00 -0.00 -0.08 -0.08 0.31 -0.08 0.02 0.35 39 1 0.00 -0.00 -0.00 -0.00 -0.03 0.03 0.11 -0.29 -0.34 40 1 0.00 0.00 0.00 -0.06 0.04 0.23 -0.12 -0.04 0.49 41 1 0.00 -0.01 -0.00 -0.01 0.14 0.02 0.13 -0.43 -0.41 42 1 0.11 0.03 0.16 -0.02 -0.00 -0.02 0.00 -0.00 0.00 43 1 -0.22 -0.03 0.14 -0.03 0.02 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1176.7337 1180.7829 1198.5644 Red. masses -- 1.7116 1.8847 1.8254 Frc consts -- 1.3964 1.5482 1.5450 IR Inten -- 60.4155 23.8360 168.2773 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 5 1 0.05 -0.16 -0.03 0.01 -0.03 -0.00 -0.02 0.11 -0.04 6 7 -0.00 0.02 0.02 0.00 -0.10 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.04 0.03 0.00 0.00 -0.02 0.00 0.01 -0.01 8 7 0.00 0.09 -0.04 0.01 -0.01 -0.07 -0.00 -0.02 0.01 9 7 -0.00 0.02 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.03 0.04 0.01 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.01 -0.08 -0.03 -0.01 -0.14 0.07 -0.00 0.02 0.00 13 6 0.02 0.02 0.00 -0.00 0.01 0.05 -0.00 -0.01 -0.00 14 6 0.02 -0.11 -0.10 0.01 -0.01 -0.02 0.01 0.02 0.02 15 6 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.02 -0.04 -0.02 16 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 0.05 0.01 17 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.06 -0.06 -0.07 18 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.02 0.03 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.03 20 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.12 -0.09 -0.11 21 6 -0.01 0.06 0.03 -0.00 0.01 0.00 -0.00 -0.00 0.01 22 6 0.00 -0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.02 -0.01 0.06 -0.04 0.64 0.13 0.01 -0.03 -0.02 33 1 0.06 -0.26 -0.31 -0.11 0.19 0.62 -0.01 0.04 0.03 34 1 0.14 -0.00 0.22 0.02 -0.00 0.04 0.35 0.03 0.50 35 1 0.03 0.11 0.03 0.02 0.04 0.01 0.25 0.58 0.26 36 1 -0.02 0.04 0.28 -0.01 0.00 0.05 0.05 0.02 -0.20 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 38 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.04 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.03 40 1 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.01 -0.02 41 1 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 42 1 -0.40 0.06 0.48 -0.13 0.03 0.18 0.06 -0.01 -0.10 43 1 0.28 -0.08 -0.30 0.02 0.01 0.03 -0.08 -0.01 0.06 79 80 81 A A A Frequencies -- 1209.5242 1211.3067 1240.8634 Red. masses -- 1.2100 1.4094 2.9682 Frc consts -- 1.0430 1.2184 2.6927 IR Inten -- 3.3461 3.7435 35.4939 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 0.01 5 1 -0.00 0.00 0.00 -0.02 0.15 -0.06 0.01 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 -0.03 7 7 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.04 8 7 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.03 -0.03 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 10 7 -0.01 0.01 0.03 -0.00 0.00 0.00 0.03 -0.03 -0.09 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 12 6 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.02 14 6 0.00 0.00 -0.00 0.01 -0.02 0.02 0.00 -0.06 -0.04 15 6 0.00 -0.00 0.00 -0.07 -0.01 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.00 -0.01 -0.00 18 6 0.00 -0.00 0.00 -0.04 0.03 -0.04 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.05 0.04 0.05 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.04 -0.08 0.05 0.01 0.02 0.01 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.02 0.02 22 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.04 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.06 0.08 24 6 0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.03 0.01 25 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.11 26 6 0.01 0.03 -0.04 0.00 0.00 -0.00 0.03 -0.09 -0.07 27 6 -0.01 0.03 0.02 -0.00 0.00 0.00 -0.02 0.01 0.09 28 6 0.02 -0.03 -0.08 0.00 -0.00 -0.00 -0.07 0.10 0.25 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.04 0.08 30 6 0.00 -0.04 0.01 0.00 -0.00 -0.00 0.03 0.01 -0.11 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.04 32 1 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.04 -0.33 -0.15 33 1 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.06 0.18 0.30 34 1 0.00 0.00 0.01 0.39 0.02 0.57 -0.02 -0.00 -0.02 35 1 0.02 0.04 0.02 -0.29 -0.55 -0.23 0.02 0.05 0.01 36 1 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.03 0.04 -0.09 37 1 -0.01 0.06 0.07 0.01 -0.01 -0.02 0.09 -0.25 -0.34 38 1 0.08 0.08 -0.40 0.00 0.00 -0.01 0.09 -0.05 -0.36 39 1 -0.14 0.49 0.38 -0.01 0.02 0.02 -0.02 0.00 0.10 40 1 -0.11 -0.11 0.49 -0.01 -0.00 0.03 -0.02 0.06 0.05 41 1 0.07 -0.30 -0.19 0.00 -0.01 -0.01 0.10 -0.26 -0.33 42 1 -0.00 0.00 0.00 0.06 -0.01 -0.05 0.05 0.01 0.02 43 1 -0.00 -0.00 0.00 -0.03 0.01 0.04 -0.07 -0.02 0.05 82 83 84 A A A Frequencies -- 1242.9576 1248.6553 1267.5437 Red. masses -- 1.6658 1.8432 4.2001 Frc consts -- 1.5163 1.6932 3.9759 IR Inten -- 20.0387 26.4721 137.3341 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.07 -0.07 -0.08 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.05 4 8 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.06 -0.00 5 1 -0.01 0.04 -0.00 0.00 -0.04 -0.01 -0.02 0.06 0.00 6 7 -0.01 -0.08 0.06 0.00 0.03 -0.02 -0.00 0.04 -0.00 7 7 0.02 -0.00 -0.08 -0.01 -0.01 0.03 -0.01 -0.04 0.05 8 7 -0.01 0.04 0.06 0.01 0.00 -0.03 0.02 0.06 -0.08 9 7 0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 10 7 0.01 -0.01 -0.04 0.01 -0.01 -0.03 0.00 -0.00 -0.00 11 6 -0.00 0.03 0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 12 6 0.00 0.03 0.00 -0.00 -0.02 -0.01 0.00 -0.06 -0.02 13 6 0.00 -0.04 -0.04 -0.01 0.00 0.02 -0.01 -0.04 0.04 14 6 -0.00 0.06 0.02 0.00 0.02 0.03 0.01 0.18 0.05 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.05 -0.09 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.05 0.05 17 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.13 0.15 0.14 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.04 0.09 19 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.13 0.02 20 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.17 -0.10 -0.16 21 6 0.00 -0.02 -0.01 -0.00 -0.03 -0.01 0.01 -0.02 -0.02 22 6 -0.00 0.02 0.00 0.01 0.06 -0.04 -0.01 -0.03 0.02 23 6 -0.00 -0.00 0.00 0.02 -0.08 -0.09 -0.00 -0.00 0.01 24 6 0.00 0.00 -0.01 0.01 -0.03 -0.04 -0.00 0.01 0.01 25 6 -0.00 0.01 0.00 -0.04 0.07 0.15 0.01 -0.01 -0.02 26 6 0.01 -0.03 -0.03 0.01 -0.02 -0.01 0.00 -0.00 -0.01 27 6 -0.01 0.01 0.02 0.00 0.02 -0.02 -0.00 -0.00 0.01 28 6 -0.03 0.04 0.11 -0.02 0.03 0.09 -0.00 0.00 0.01 29 6 -0.01 0.00 0.02 0.01 -0.05 -0.01 -0.00 0.01 0.01 30 6 0.01 0.01 -0.03 -0.00 0.03 0.01 0.00 -0.00 -0.01 31 6 0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.07 0.59 0.27 0.02 -0.21 -0.09 0.01 -0.17 -0.05 33 1 0.10 -0.31 -0.54 -0.03 0.09 0.17 -0.01 0.02 0.12 34 1 0.01 0.01 0.01 0.04 -0.00 0.05 -0.10 0.07 -0.14 35 1 -0.02 -0.05 -0.01 -0.00 0.01 0.01 -0.06 -0.40 -0.07 36 1 -0.00 -0.02 -0.03 -0.06 -0.07 0.25 0.10 0.02 -0.42 37 1 -0.01 0.02 0.04 -0.13 0.37 0.52 0.00 -0.02 -0.01 38 1 0.05 -0.01 -0.21 0.07 0.03 -0.32 0.00 -0.01 -0.00 39 1 -0.00 -0.01 0.01 0.03 -0.05 -0.08 -0.01 0.02 0.03 40 1 0.02 0.02 -0.07 0.08 0.00 -0.31 -0.01 0.00 0.04 41 1 0.05 -0.15 -0.16 0.06 -0.23 -0.19 0.00 -0.01 -0.01 42 1 -0.02 -0.03 -0.09 -0.07 0.01 0.08 -0.39 0.03 0.22 43 1 0.05 0.03 -0.01 0.06 -0.00 -0.05 0.26 0.02 -0.14 85 86 87 A A A Frequencies -- 1276.5095 1294.1564 1307.9195 Red. masses -- 3.7451 3.1526 1.7246 Frc consts -- 3.5955 3.1109 1.7382 IR Inten -- 71.1364 168.7148 46.2711 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.03 0.02 0.03 0.03 0.03 0.04 0.01 0.01 0.01 3 9 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 4 8 -0.00 -0.05 -0.00 -0.05 -0.03 -0.01 0.06 -0.04 0.00 5 1 -0.02 0.01 -0.02 0.08 -0.65 -0.04 -0.10 0.69 0.05 6 7 -0.00 0.03 0.00 -0.00 0.02 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.03 -0.00 -0.02 0.02 -0.00 -0.02 0.01 8 7 0.02 0.07 -0.07 0.01 0.04 -0.03 0.01 0.05 -0.06 9 7 0.02 -0.13 -0.07 -0.02 0.10 0.06 0.00 0.00 -0.00 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.02 12 6 0.00 -0.05 -0.02 0.00 -0.04 -0.01 0.00 -0.04 -0.01 13 6 -0.02 -0.04 0.03 -0.04 -0.02 0.01 0.01 -0.03 0.04 14 6 -0.01 0.19 0.05 0.06 0.20 0.09 -0.12 0.03 -0.04 15 6 0.04 -0.02 0.03 0.05 0.01 0.05 0.03 -0.00 0.03 16 6 -0.03 -0.01 -0.03 -0.04 -0.02 -0.05 -0.00 -0.02 -0.00 17 6 -0.05 -0.06 -0.06 -0.06 -0.09 -0.07 -0.02 -0.04 -0.03 18 6 -0.02 -0.01 -0.02 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 19 6 -0.00 0.05 -0.00 0.00 0.06 0.00 0.01 0.03 0.01 20 6 0.04 -0.03 0.04 0.06 -0.04 0.06 0.05 0.03 0.05 21 6 -0.01 -0.16 0.01 0.03 0.00 -0.11 0.00 0.03 0.04 22 6 0.01 0.28 -0.00 0.01 -0.13 -0.04 -0.02 -0.07 0.03 23 6 -0.02 0.00 0.09 0.00 0.06 -0.01 0.00 -0.03 -0.02 24 6 0.00 0.11 -0.00 -0.02 -0.11 0.07 0.01 0.02 -0.03 25 6 0.01 0.04 -0.07 0.01 -0.09 -0.01 -0.01 0.02 0.01 26 6 -0.00 -0.01 0.02 0.01 0.02 -0.03 -0.00 -0.00 0.00 27 6 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 -0.00 -0.01 28 6 0.01 0.01 -0.03 -0.00 -0.01 0.02 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.01 -0.00 0.03 -0.01 0.00 -0.01 0.00 30 6 0.00 -0.03 0.00 0.00 0.02 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.08 -0.00 0.00 -0.06 -0.01 -0.01 0.03 0.05 33 1 0.00 -0.02 0.04 0.01 -0.01 0.03 0.00 -0.04 -0.00 34 1 0.07 -0.01 0.09 0.03 -0.02 0.02 -0.05 -0.02 -0.05 35 1 -0.02 0.04 0.00 -0.04 -0.03 -0.06 -0.01 0.07 0.00 36 1 -0.13 -0.22 0.40 0.06 0.03 -0.38 0.15 0.10 -0.57 37 1 0.08 -0.32 -0.34 -0.01 0.10 0.04 -0.01 0.03 0.07 38 1 -0.06 -0.06 0.28 0.05 0.05 -0.22 -0.01 -0.01 0.03 39 1 -0.01 0.01 0.03 0.01 -0.02 -0.01 -0.00 0.01 0.00 40 1 -0.01 -0.01 0.05 -0.03 0.01 0.14 0.02 0.00 -0.06 41 1 0.01 -0.07 -0.03 -0.04 0.20 0.12 0.02 -0.06 -0.04 42 1 -0.28 0.01 0.16 -0.16 -0.01 0.12 -0.06 -0.00 -0.00 43 1 0.27 0.05 -0.14 0.14 0.06 -0.07 0.21 0.05 -0.06 88 89 90 A A A Frequencies -- 1327.9206 1332.9602 1342.3072 Red. masses -- 1.5442 2.6519 2.2367 Frc consts -- 1.6043 2.7761 2.3745 IR Inten -- 43.9338 7.1231 17.8142 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.04 -0.02 -0.00 -0.00 0.01 0.00 -0.02 0.01 0.01 5 1 -0.06 0.45 0.02 0.01 -0.04 -0.01 0.04 -0.25 -0.01 6 7 -0.00 -0.02 0.00 0.00 0.17 -0.03 -0.00 -0.04 0.01 7 7 -0.00 -0.00 0.02 0.03 -0.02 -0.15 -0.01 0.00 0.04 8 7 0.00 0.01 0.01 0.01 -0.01 -0.11 -0.01 0.01 0.02 9 7 -0.00 0.03 -0.00 0.01 -0.00 -0.04 0.03 -0.05 -0.10 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.02 -0.02 -0.04 -0.16 0.19 0.01 0.04 -0.05 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.01 -0.01 13 6 0.01 -0.01 0.01 0.03 0.00 0.03 0.01 0.00 -0.02 14 6 -0.09 -0.02 0.03 0.01 -0.02 0.01 0.06 0.01 -0.07 15 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.01 0.02 0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 17 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.02 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 21 6 0.02 -0.02 -0.04 -0.01 -0.00 0.01 -0.03 0.00 0.09 22 6 0.02 0.03 -0.06 -0.00 0.02 0.02 -0.04 0.03 0.14 23 6 -0.01 0.04 0.02 -0.00 0.01 0.00 0.00 -0.02 -0.01 24 6 -0.01 -0.06 0.04 0.00 -0.02 -0.00 0.01 0.02 -0.06 25 6 0.00 -0.11 0.03 -0.00 -0.03 0.02 -0.02 0.03 0.05 26 6 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.03 0.08 27 6 -0.01 0.03 0.02 -0.00 0.01 0.00 0.00 -0.02 -0.01 28 6 -0.00 0.04 -0.00 -0.00 0.03 -0.01 0.00 0.15 -0.06 29 6 0.01 0.02 -0.03 0.00 -0.00 -0.01 0.00 -0.04 0.00 30 6 0.01 -0.00 -0.03 0.00 -0.01 -0.01 0.01 -0.06 -0.02 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 0.01 -0.06 -0.06 -0.11 0.42 0.49 0.03 -0.09 -0.11 33 1 -0.00 -0.01 -0.01 -0.04 0.09 0.20 0.02 -0.03 -0.08 34 1 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 35 1 0.02 0.05 0.04 0.01 -0.01 -0.00 -0.01 -0.04 -0.04 36 1 -0.10 -0.07 0.37 -0.01 -0.01 0.05 0.11 0.06 -0.38 37 1 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 38 1 0.09 0.08 -0.41 0.04 0.03 -0.19 0.09 0.05 -0.40 39 1 0.07 -0.23 -0.18 0.04 -0.13 -0.11 0.10 -0.37 -0.29 40 1 -0.08 -0.05 0.35 -0.03 -0.03 0.15 -0.08 -0.11 0.35 41 1 -0.08 0.32 0.22 -0.03 0.12 0.09 -0.06 0.18 0.17 42 1 0.02 -0.00 -0.04 -0.04 0.02 0.01 -0.09 0.01 0.05 43 1 0.14 -0.01 -0.11 -0.34 0.03 0.37 -0.11 -0.01 0.07 91 92 93 A A A Frequencies -- 1362.4920 1371.2935 1379.1064 Red. masses -- 2.5226 2.9022 5.6747 Frc consts -- 2.7591 3.2154 6.3590 IR Inten -- 182.7629 6.0133 7.1020 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 3 9 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 4 8 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.03 0.01 -0.00 5 1 0.01 -0.10 0.01 0.01 -0.07 0.00 0.04 -0.28 -0.04 6 7 0.01 0.04 -0.05 0.01 0.04 -0.06 0.00 0.00 -0.01 7 7 0.01 0.03 -0.06 0.01 0.04 -0.05 -0.00 0.00 0.01 8 7 0.01 -0.05 0.05 0.00 -0.06 0.07 0.01 0.01 -0.01 9 7 -0.04 -0.02 0.13 0.04 -0.01 -0.13 0.01 -0.03 -0.02 10 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.04 0.03 -0.00 -0.04 0.01 0.00 -0.01 -0.00 12 6 -0.01 -0.01 0.05 -0.01 -0.00 0.06 -0.00 -0.01 0.01 13 6 -0.10 0.02 0.05 -0.10 0.02 0.04 -0.07 -0.01 0.04 14 6 0.01 0.00 -0.01 0.02 -0.00 -0.09 0.05 0.06 -0.04 15 6 -0.01 0.01 -0.00 -0.00 0.06 -0.00 0.01 -0.26 0.04 16 6 -0.00 0.00 -0.00 -0.02 0.03 -0.02 0.06 -0.09 0.08 17 6 0.01 0.00 0.00 0.03 -0.07 0.04 -0.12 0.31 -0.13 18 6 -0.00 -0.00 -0.00 0.00 0.05 0.01 0.01 -0.17 0.01 19 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.03 0.07 -0.06 0.08 20 6 0.00 -0.01 0.00 0.00 -0.08 0.01 -0.03 0.32 -0.07 21 6 0.01 0.01 -0.03 -0.02 -0.01 0.07 -0.02 -0.02 0.05 22 6 0.02 -0.05 -0.09 -0.03 0.05 0.11 -0.01 0.02 0.02 23 6 0.01 -0.06 -0.02 -0.01 0.03 0.02 -0.00 -0.01 0.01 24 6 0.01 0.11 -0.02 0.00 -0.06 -0.01 0.01 0.04 -0.03 25 6 0.01 0.09 -0.06 -0.01 -0.10 0.07 -0.00 -0.08 0.05 26 6 -0.01 -0.04 0.04 0.01 0.03 -0.04 0.01 0.02 -0.04 27 6 0.00 -0.06 0.01 -0.01 0.07 0.00 -0.01 0.06 0.03 28 6 -0.00 0.14 -0.04 0.00 -0.13 0.04 0.00 -0.08 0.03 29 6 -0.01 -0.03 0.04 0.01 0.03 -0.06 0.01 0.02 -0.06 30 6 0.01 -0.08 -0.03 -0.01 0.07 0.03 -0.01 0.05 0.03 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 32 1 -0.03 0.11 0.10 -0.03 0.10 0.07 -0.01 0.03 0.01 33 1 -0.02 0.02 0.10 -0.02 0.01 0.09 0.01 -0.04 -0.02 34 1 0.00 0.00 0.01 -0.06 0.03 -0.06 0.27 -0.11 0.33 35 1 -0.00 0.01 0.01 0.00 0.02 -0.02 0.05 -0.14 0.01 36 1 -0.01 0.00 0.02 0.03 0.02 -0.11 0.09 0.01 -0.24 37 1 -0.03 0.04 0.11 0.03 -0.05 -0.10 0.01 -0.04 -0.02 38 1 0.00 -0.04 0.01 0.02 0.05 -0.09 0.02 0.03 -0.08 39 1 0.03 -0.16 -0.06 -0.00 0.06 -0.01 0.02 -0.04 -0.06 40 1 -0.05 -0.07 0.22 0.02 0.04 -0.11 -0.01 0.00 0.03 41 1 -0.01 0.02 0.05 -0.00 0.02 -0.01 -0.01 0.04 0.02 42 1 0.39 -0.08 -0.10 0.32 -0.07 -0.05 0.24 -0.06 -0.08 43 1 0.56 0.04 -0.49 0.58 0.02 -0.54 0.29 0.09 -0.18 94 95 96 A A A Frequencies -- 1390.5648 1393.1680 1426.6315 Red. masses -- 3.5189 3.4569 4.2130 Frc consts -- 4.0090 3.9532 5.0520 IR Inten -- 165.6747 188.6436 69.1382 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.03 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.02 4 8 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 5 1 -0.03 0.19 0.00 -0.01 0.06 0.01 -0.01 0.14 -0.01 6 7 0.02 0.04 -0.11 0.02 0.02 -0.08 -0.00 -0.00 0.01 7 7 0.02 0.05 -0.07 0.01 0.03 -0.05 -0.00 0.00 0.00 8 7 -0.04 -0.09 0.18 -0.04 -0.08 0.14 0.01 -0.00 -0.02 9 7 0.02 0.06 -0.09 -0.03 -0.07 0.11 -0.00 0.01 0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 12 6 -0.02 0.00 0.08 -0.01 0.02 0.05 0.00 0.00 0.00 13 6 0.08 0.01 -0.11 0.10 0.01 -0.12 0.00 0.02 0.02 14 6 -0.05 0.06 0.01 -0.01 0.03 0.02 -0.06 -0.05 -0.03 15 6 0.02 -0.05 0.02 0.02 0.05 0.02 0.18 0.11 0.18 16 6 0.02 -0.02 0.02 -0.02 -0.02 -0.02 -0.12 -0.12 -0.13 17 6 -0.04 0.05 -0.04 -0.01 -0.02 -0.01 -0.10 -0.00 -0.11 18 6 -0.00 -0.03 -0.00 -0.00 0.01 -0.01 0.15 0.20 0.17 19 6 0.02 -0.00 0.02 0.01 -0.01 0.01 -0.07 -0.13 -0.07 20 6 -0.01 0.06 -0.02 0.01 -0.01 0.01 -0.08 0.04 -0.09 21 6 0.01 0.01 -0.04 -0.01 -0.01 0.02 -0.00 0.00 0.01 22 6 -0.02 -0.01 0.06 0.02 -0.01 -0.06 0.01 0.00 -0.03 23 6 -0.00 0.07 -0.00 0.00 -0.09 -0.00 -0.00 0.01 0.00 24 6 -0.01 -0.17 0.07 0.02 0.21 -0.08 -0.00 -0.02 0.01 25 6 0.00 0.09 -0.04 -0.00 -0.10 0.03 0.00 0.00 -0.00 26 6 -0.02 -0.00 0.07 0.02 0.00 -0.08 -0.00 0.00 0.01 27 6 0.02 -0.08 -0.07 -0.03 0.09 0.08 0.00 -0.01 -0.01 28 6 0.00 0.07 -0.03 -0.00 -0.07 0.03 -0.00 0.00 -0.00 29 6 -0.02 -0.02 0.10 0.03 0.02 -0.12 -0.00 0.00 0.01 30 6 0.01 -0.04 -0.04 -0.02 0.05 0.05 0.00 -0.00 -0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.01 0.01 33 1 -0.04 0.07 0.19 -0.03 0.06 0.13 0.00 -0.01 -0.02 34 1 0.03 -0.02 0.02 -0.02 -0.02 -0.02 0.22 -0.16 0.29 35 1 0.00 -0.03 -0.01 -0.04 -0.05 -0.02 -0.09 -0.64 -0.24 36 1 -0.00 0.00 0.03 0.06 0.01 -0.17 -0.02 -0.01 0.09 37 1 0.01 0.05 -0.05 -0.02 -0.05 0.08 0.00 0.01 -0.00 38 1 -0.01 -0.00 0.06 0.01 -0.01 -0.05 0.00 0.01 -0.00 39 1 -0.04 0.14 0.11 0.05 -0.18 -0.13 -0.01 0.02 0.02 40 1 0.04 0.03 -0.19 -0.05 -0.04 0.23 0.00 0.01 -0.02 41 1 0.02 -0.05 -0.05 -0.02 0.04 0.05 -0.00 0.01 0.00 42 1 -0.56 0.09 0.43 -0.59 0.10 0.42 0.03 0.03 -0.17 43 1 0.07 -0.17 -0.28 -0.19 -0.17 -0.05 -0.04 -0.11 -0.06 97 98 99 A A A Frequencies -- 1433.7650 1464.6364 1466.5976 Red. masses -- 4.4790 3.4435 1.3602 Frc consts -- 5.4249 4.3522 1.7237 IR Inten -- 15.0936 29.3292 61.0659 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.03 -0.00 6 7 0.04 0.06 -0.20 -0.00 0.00 0.00 0.01 0.01 -0.03 7 7 -0.04 0.10 0.18 0.00 -0.00 -0.00 0.00 -0.02 -0.00 8 7 0.00 0.15 -0.01 0.00 0.00 -0.00 -0.02 0.06 0.05 9 7 -0.00 -0.00 0.01 0.02 0.04 -0.06 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.05 -0.21 -0.20 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 -0.10 0.28 0.00 -0.00 -0.00 0.00 -0.04 0.00 13 6 0.02 -0.04 -0.00 -0.00 0.00 0.01 -0.02 -0.05 -0.10 14 6 0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 15 6 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 16 6 0.00 0.01 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.03 17 6 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.02 0.01 0.02 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.02 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.04 20 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 21 6 -0.00 -0.00 -0.00 0.02 0.02 -0.04 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 -0.02 -0.01 0.05 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 0.03 -0.02 -0.00 0.00 0.00 24 6 -0.00 0.00 0.00 -0.02 -0.11 0.07 0.00 -0.01 -0.00 25 6 0.00 0.00 -0.00 0.00 0.11 -0.06 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.05 -0.08 -0.18 0.00 -0.00 -0.00 27 6 -0.00 0.00 0.00 -0.05 0.03 0.18 -0.00 0.00 0.01 28 6 -0.00 0.00 0.00 0.00 0.12 -0.05 0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 0.05 -0.09 -0.16 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.05 0.06 0.19 -0.00 0.00 0.01 31 6 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 32 1 -0.01 0.36 0.03 -0.00 -0.00 0.00 0.01 -0.05 -0.03 33 1 0.05 -0.46 -0.23 -0.00 0.00 0.01 -0.01 -0.02 0.06 34 1 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.07 0.00 0.09 35 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.03 0.00 0.01 36 1 -0.01 -0.01 0.03 -0.03 0.00 0.10 0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 0.05 -0.00 0.00 -0.00 -0.01 38 1 -0.00 -0.00 0.00 -0.08 -0.20 0.43 -0.00 -0.01 0.01 39 1 0.00 -0.00 -0.00 0.06 -0.38 -0.11 0.00 -0.02 -0.01 40 1 -0.00 -0.00 0.01 -0.07 -0.20 0.34 -0.00 -0.01 0.01 41 1 -0.00 -0.00 0.00 0.07 -0.41 -0.15 0.00 -0.02 -0.01 42 1 0.03 0.02 -0.45 -0.01 0.01 -0.07 0.37 -0.22 0.49 43 1 -0.26 -0.10 0.17 0.01 -0.05 -0.04 0.13 0.60 0.37 100 101 102 A A A Frequencies -- 1488.7619 1493.3332 1498.3458 Red. masses -- 3.8549 4.2890 3.2386 Frc consts -- 5.0340 5.6354 4.2838 IR Inten -- 221.3132 470.8085 19.2901 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 2 9 0.04 0.04 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 3 9 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 -0.01 0.05 0.00 -0.01 -0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.03 -0.06 7 7 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.02 -0.10 -0.10 8 7 -0.01 0.03 0.01 0.00 -0.02 -0.02 -0.04 0.23 0.19 9 7 0.01 0.00 -0.05 0.04 0.02 -0.15 0.00 -0.01 -0.01 10 7 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.10 0.09 12 6 0.00 -0.02 0.00 -0.00 0.02 0.00 0.02 -0.19 -0.06 13 6 -0.02 -0.02 -0.03 0.00 0.01 0.01 0.01 -0.05 -0.01 14 6 -0.01 -0.04 -0.01 0.00 0.00 -0.00 0.02 -0.02 -0.01 15 6 -0.01 0.12 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.00 16 6 0.12 -0.04 0.14 -0.05 0.00 -0.06 -0.00 -0.00 -0.01 17 6 -0.14 -0.11 -0.16 0.05 0.06 0.06 0.01 0.01 0.01 18 6 -0.05 0.04 -0.05 0.01 -0.03 0.01 -0.00 -0.01 -0.00 19 6 0.18 -0.02 0.19 -0.06 0.00 -0.07 -0.00 0.00 -0.00 20 6 -0.13 -0.04 -0.13 0.05 0.01 0.05 0.00 -0.00 0.00 21 6 0.00 0.01 -0.02 -0.00 0.01 0.00 0.00 0.01 -0.01 22 6 -0.01 0.01 0.04 -0.01 0.01 0.04 -0.01 -0.01 0.03 23 6 0.01 -0.06 -0.04 0.04 -0.18 -0.14 0.00 -0.01 -0.01 24 6 -0.03 0.06 0.09 -0.09 0.14 0.31 -0.00 0.02 0.00 25 6 0.00 -0.01 -0.01 0.01 -0.03 -0.04 0.00 -0.01 0.00 26 6 0.00 0.01 -0.02 0.02 0.04 -0.09 -0.00 0.00 0.00 27 6 0.00 -0.02 -0.00 0.01 -0.07 -0.00 0.00 -0.00 -0.00 28 6 -0.01 -0.00 0.03 -0.02 0.01 0.10 -0.00 -0.01 0.01 29 6 -0.00 0.03 -0.01 0.00 0.07 -0.04 -0.00 0.01 -0.00 30 6 0.01 -0.03 -0.03 0.03 -0.10 -0.07 0.00 -0.01 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 32 1 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.02 -0.31 -0.09 33 1 -0.00 -0.01 0.01 0.01 0.00 -0.02 -0.07 0.01 0.30 34 1 -0.35 -0.03 -0.47 0.14 -0.01 0.19 0.01 -0.00 0.02 35 1 -0.17 -0.22 -0.15 0.07 0.09 0.06 0.01 0.02 0.01 36 1 -0.03 0.00 0.14 0.01 0.01 -0.04 -0.02 0.01 0.04 37 1 -0.03 0.05 0.13 -0.11 0.18 0.40 -0.00 0.00 0.02 38 1 -0.02 0.00 0.06 -0.07 -0.01 0.26 0.00 0.01 -0.01 39 1 -0.03 0.08 0.08 -0.08 0.24 0.25 -0.00 0.02 0.01 40 1 -0.02 0.01 0.09 -0.08 0.02 0.31 -0.00 0.01 0.01 41 1 -0.03 0.09 0.07 -0.07 0.26 0.22 -0.01 0.02 0.01 42 1 0.26 -0.11 0.16 -0.05 0.02 0.01 0.03 0.04 -0.71 43 1 0.07 0.28 0.17 -0.01 -0.04 -0.03 -0.16 -0.27 -0.07 103 104 105 A A A Frequencies -- 1558.5541 1571.7497 1577.7838 Red. masses -- 4.7377 4.0924 8.7937 Frc consts -- 6.7805 5.9565 12.8978 IR Inten -- 89.9143 21.5371 786.0749 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 4 8 -0.01 0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 5 1 0.01 -0.05 0.00 0.00 -0.03 0.01 0.00 -0.01 0.02 6 7 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.01 7 7 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 8 7 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 9 7 -0.01 0.05 0.02 0.01 0.03 -0.04 0.00 0.05 -0.01 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.00 0.01 11 6 -0.01 0.03 0.02 -0.01 0.03 0.02 -0.00 0.01 0.01 12 6 -0.00 -0.00 0.02 -0.01 0.00 0.03 -0.00 0.00 0.02 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 0.05 0.00 -0.06 0.02 0.00 -0.02 0.02 -0.05 -0.08 15 6 -0.04 -0.08 -0.04 -0.03 -0.09 -0.03 0.10 0.39 0.10 16 6 0.01 0.05 0.02 0.01 0.05 0.01 -0.05 -0.19 -0.05 17 6 0.01 -0.12 0.02 0.01 -0.11 0.02 -0.02 0.36 -0.04 18 6 0.00 0.08 0.01 0.01 0.08 0.01 -0.07 -0.31 -0.09 19 6 0.02 -0.03 0.02 0.01 -0.03 0.01 0.04 0.10 0.04 20 6 -0.01 0.07 -0.02 -0.00 0.08 -0.01 -0.01 -0.29 0.03 21 6 -0.09 -0.09 0.28 -0.05 -0.04 0.14 -0.08 -0.06 0.22 22 6 0.08 0.08 -0.28 0.04 0.04 -0.14 0.07 0.07 -0.21 23 6 -0.01 0.07 0.04 0.01 -0.06 -0.04 -0.01 0.03 0.03 24 6 0.00 -0.14 -0.01 -0.06 0.04 0.20 -0.02 -0.09 0.08 25 6 -0.03 0.05 0.12 0.05 -0.10 -0.18 0.01 -0.04 -0.04 26 6 0.02 0.05 -0.11 -0.01 -0.04 0.07 0.00 -0.00 -0.02 27 6 0.02 -0.11 -0.03 -0.02 0.10 0.06 -0.01 0.00 0.03 28 6 -0.03 0.07 0.09 0.04 -0.02 -0.16 0.01 0.04 -0.06 29 6 0.02 0.03 -0.08 -0.03 -0.07 0.15 -0.01 -0.04 0.06 30 6 0.01 -0.07 -0.02 -0.02 0.12 0.03 -0.01 0.05 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.01 -0.07 -0.02 0.01 -0.07 -0.02 0.00 -0.03 -0.01 33 1 0.00 -0.03 -0.02 0.01 -0.04 -0.04 0.00 -0.02 -0.01 34 1 -0.04 0.06 -0.07 -0.02 0.06 -0.04 0.04 -0.22 0.11 35 1 -0.05 -0.06 -0.06 -0.03 -0.05 -0.06 0.07 0.22 0.23 36 1 0.14 -0.03 -0.43 0.07 -0.01 -0.21 0.07 -0.01 -0.24 37 1 0.02 0.01 -0.05 -0.04 0.09 0.18 -0.01 0.03 0.03 38 1 -0.09 -0.02 0.39 0.08 0.01 -0.37 0.01 -0.00 -0.03 39 1 -0.08 0.20 0.23 0.08 -0.27 -0.23 0.01 -0.07 -0.03 40 1 -0.07 -0.03 0.29 0.10 0.02 -0.41 0.03 -0.01 -0.13 41 1 -0.06 0.18 0.19 0.09 -0.25 -0.28 0.03 -0.08 -0.10 42 1 -0.05 0.01 -0.03 -0.03 0.01 -0.01 0.07 -0.02 0.01 43 1 -0.05 -0.04 0.01 -0.03 -0.02 0.01 -0.04 0.05 0.06 106 107 108 A A A Frequencies -- 1583.8904 1628.9246 1657.2393 Red. masses -- 4.5927 7.1236 8.3861 Frc consts -- 6.7884 11.1366 13.5700 IR Inten -- 80.1283 0.6803 223.5118 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.04 -0.07 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.12 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.00 -0.00 0.03 0.00 0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 11 6 -0.05 0.24 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.07 0.10 0.31 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 0.00 0.02 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.13 -0.00 -0.14 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.27 -0.06 0.32 17 6 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.21 0.13 -0.25 18 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.16 0.08 0.17 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.28 0.02 -0.30 20 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.17 -0.17 0.20 21 6 0.01 0.01 -0.05 -0.02 -0.01 0.05 -0.01 -0.00 0.04 22 6 -0.01 -0.01 0.04 0.02 0.01 -0.06 0.01 0.00 -0.02 23 6 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.00 -0.02 -0.01 -0.09 0.05 -0.00 0.01 0.01 25 6 -0.00 0.01 0.01 0.01 0.37 -0.16 0.00 -0.00 -0.01 26 6 -0.00 0.00 -0.00 -0.02 -0.19 0.17 -0.00 -0.00 0.01 27 6 0.00 -0.00 -0.01 -0.04 0.27 0.04 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.01 0.01 -0.34 0.10 -0.00 -0.00 0.00 29 6 0.00 0.01 -0.01 0.02 0.16 -0.15 0.00 0.00 -0.01 30 6 0.00 -0.01 -0.00 0.03 -0.25 -0.02 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 32 1 0.05 -0.56 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.09 -0.38 -0.42 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.30 -0.04 -0.38 35 1 0.01 0.00 0.01 -0.00 0.01 0.00 0.03 -0.27 0.04 36 1 -0.02 0.00 0.06 0.02 -0.00 -0.06 0.01 0.01 -0.10 37 1 0.00 -0.01 -0.02 -0.01 0.06 0.04 -0.00 0.01 0.02 38 1 -0.00 -0.00 0.01 0.09 -0.13 -0.33 0.00 0.00 -0.01 39 1 -0.00 0.02 0.01 0.10 -0.17 -0.33 -0.00 0.01 0.00 40 1 -0.01 0.00 0.03 -0.07 0.12 0.24 -0.00 -0.00 0.01 41 1 -0.01 0.02 0.02 -0.07 0.07 0.26 0.00 -0.00 -0.00 42 1 0.02 -0.02 0.06 -0.00 0.00 -0.00 -0.05 0.02 -0.01 43 1 -0.03 0.06 0.11 -0.00 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1682.4979 2367.0738 3115.9208 Red. masses -- 6.0964 12.6783 1.0656 Frc consts -- 10.1679 41.8537 6.0958 IR Inten -- 31.8120 132.1466 7.2223 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.17 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.03 -0.30 0.00 -0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.28 0.73 0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.13 -0.35 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.13 0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.33 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.09 0.39 0.05 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.49 -0.52 0.57 112 113 114 A A A Frequencies -- 3181.2953 3212.5384 3226.5919 Red. masses -- 1.0890 1.1021 1.0887 Frc consts -- 6.4938 6.7013 6.6779 IR Inten -- 100.0304 1.0739 6.0863 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.09 0.01 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.66 -0.47 0.58 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 0.85 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.31 0.36 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.22 0.88 0.12 0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.21 0.22 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3235.3211 3243.4924 3247.1128 Red. masses -- 1.0899 1.0961 1.0887 Frc consts -- 6.7218 6.7942 6.7632 IR Inten -- 1.1713 5.9269 13.9428 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.01 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 0.03 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.16 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.98 0.11 37 1 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.01 0.01 38 1 0.01 -0.06 -0.01 0.06 -0.47 -0.06 0.00 -0.00 -0.00 39 1 0.00 0.02 -0.03 -0.11 -0.55 0.66 -0.00 -0.00 0.00 40 1 -0.11 0.85 0.12 0.01 -0.04 -0.01 0.00 -0.01 -0.00 41 1 -0.06 -0.31 0.37 -0.01 -0.05 0.06 -0.00 -0.01 0.01 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3247.8240 3250.2206 3287.2494 Red. masses -- 1.0910 1.0956 1.0973 Frc consts -- 6.7806 6.8189 6.9862 IR Inten -- 1.4320 1.8838 3.9772 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.18 -0.43 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.10 0.06 34 1 0.00 0.98 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.16 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 0.06 -0.47 -0.07 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.11 -0.55 0.66 -0.00 -0.00 0.00 42 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3291.1552 3303.8269 3825.7953 Red. masses -- 1.0939 1.1000 1.0662 Frc consts -- 6.9812 7.0740 9.1944 IR Inten -- 17.6381 0.8986 39.2770 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.20 0.04 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.05 0.10 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.84 -0.51 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.15 0.81 -0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5719.40214******************** X -0.20982 -0.67409 0.70822 Y 0.01647 0.72180 0.69190 Z 0.97760 -0.15684 0.14034 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01514 0.00280 0.00265 Rotational constants (GHZ): 0.31555 0.05830 0.05518 Zero-point vibrational energy 801471.6 (Joules/Mol) 191.55630 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.52 23.73 39.86 44.61 60.42 (Kelvin) 64.33 82.47 90.02 124.06 150.16 184.85 199.99 221.51 235.23 249.89 275.53 316.75 344.51 395.00 409.77 420.76 449.21 493.20 511.39 534.12 565.72 575.42 584.53 640.99 645.32 662.84 689.39 694.28 774.12 781.03 801.25 817.50 818.42 832.62 848.99 863.27 918.74 945.74 959.93 962.67 970.62 999.75 1004.43 1064.85 1078.78 1120.23 1133.20 1136.67 1175.81 1216.20 1220.15 1227.05 1240.05 1256.63 1259.80 1286.20 1301.78 1305.96 1344.13 1360.68 1405.97 1406.24 1442.70 1443.13 1485.50 1492.08 1505.71 1514.11 1581.81 1652.04 1693.06 1698.88 1724.47 1740.24 1742.80 1785.33 1788.34 1796.54 1823.71 1836.61 1862.00 1881.80 1910.58 1917.83 1931.28 1960.32 1972.99 1984.23 2000.71 2004.46 2052.60 2062.87 2107.29 2110.11 2142.00 2148.57 2155.79 2242.41 2261.40 2270.08 2278.86 2343.66 2384.40 2420.74 3405.69 4483.12 4577.17 4622.13 4642.35 4654.91 4666.66 4671.87 4672.89 4676.34 4729.62 4735.24 4753.47 5504.47 Zero-point correction= 0.305264 (Hartree/Particle) Thermal correction to Energy= 0.330362 Thermal correction to Enthalpy= 0.331306 Thermal correction to Gibbs Free Energy= 0.245955 Sum of electronic and zero-point Energies= -1753.228407 Sum of electronic and thermal Energies= -1753.203309 Sum of electronic and thermal Enthalpies= -1753.202365 Sum of electronic and thermal Free Energies= -1753.287716 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.305 95.569 179.637 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.002 Vibrational 205.528 89.607 98.632 Vibration 1 0.593 1.986 7.306 Vibration 2 0.593 1.986 7.017 Vibration 3 0.593 1.984 5.988 Vibration 4 0.594 1.984 5.764 Vibration 5 0.595 1.980 5.163 Vibration 6 0.595 1.980 5.039 Vibration 7 0.596 1.975 4.548 Vibration 8 0.597 1.972 4.375 Vibration 9 0.601 1.959 3.744 Vibration 10 0.605 1.946 3.371 Vibration 11 0.611 1.925 2.969 Vibration 12 0.615 1.914 2.818 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.887 2.509 Vibration 15 0.627 1.875 2.395 Vibration 16 0.634 1.852 2.213 Vibration 17 0.647 1.810 1.958 Vibration 18 0.657 1.780 1.807 Vibration 19 0.677 1.720 1.567 Vibration 20 0.683 1.702 1.505 Vibration 21 0.688 1.688 1.460 Vibration 22 0.701 1.650 1.351 Vibration 23 0.722 1.590 1.199 Vibration 24 0.731 1.564 1.142 Vibration 25 0.743 1.531 1.075 Vibration 26 0.760 1.485 0.988 Vibration 27 0.766 1.470 0.963 Vibration 28 0.771 1.457 0.940 Vibration 29 0.805 1.371 0.809 Vibration 30 0.808 1.364 0.800 Vibration 31 0.819 1.337 0.764 Vibration 32 0.836 1.296 0.712 Vibration 33 0.839 1.289 0.703 Vibration 34 0.893 1.166 0.570 Vibration 35 0.898 1.155 0.559 Vibration 36 0.912 1.125 0.530 Vibration 37 0.924 1.100 0.508 Vibration 38 0.925 1.099 0.506 Vibration 39 0.935 1.077 0.488 Vibration 40 0.947 1.053 0.467 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.739167-113 -113.131257 -260.494346 Total V=0 0.190762D+28 27.280493 62.815656 Vib (Bot) 0.798978-129 -129.097465 -297.257899 Vib (Bot) 1 0.145261D+02 1.162148 2.675944 Vib (Bot) 2 0.125605D+02 1.099008 2.530560 Vib (Bot) 3 0.747527D+01 0.873627 2.011600 Vib (Bot) 4 0.667781D+01 0.824634 1.898790 Vib (Bot) 5 0.492655D+01 0.692543 1.594639 Vib (Bot) 6 0.462564D+01 0.665172 1.531616 Vib (Bot) 7 0.360394D+01 0.556777 1.282027 Vib (Bot) 8 0.329963D+01 0.518466 1.193811 Vib (Bot) 9 0.238609D+01 0.377686 0.869655 Vib (Bot) 10 0.196476D+01 0.293309 0.675370 Vib (Bot) 11 0.158740D+01 0.200685 0.462095 Vib (Bot) 12 0.146325D+01 0.165319 0.380662 Vib (Bot) 13 0.131554D+01 0.119105 0.274250 Vib (Bot) 14 0.123521D+01 0.091740 0.211239 Vib (Bot) 15 0.115892D+01 0.064052 0.147486 Vib (Bot) 16 0.104454D+01 0.018926 0.043579 Vib (Bot) 17 0.898435D+00 -0.046513 -0.107100 Vib (Bot) 18 0.819096D+00 -0.086665 -0.199554 Vib (Bot) 19 0.702309D+00 -0.153472 -0.353381 Vib (Bot) 20 0.673336D+00 -0.171768 -0.395511 Vib (Bot) 21 0.653043D+00 -0.185058 -0.426112 Vib (Bot) 22 0.604868D+00 -0.218340 -0.502746 Vib (Bot) 23 0.540729D+00 -0.267020 -0.614837 Vib (Bot) 24 0.517238D+00 -0.286310 -0.659252 Vib (Bot) 25 0.490010D+00 -0.309795 -0.713330 Vib (Bot) 26 0.455548D+00 -0.341465 -0.786253 Vib (Bot) 27 0.445683D+00 -0.350973 -0.808146 Vib (Bot) 28 0.436696D+00 -0.359820 -0.828517 Vib (Bot) 29 0.386320D+00 -0.413053 -0.951089 Vib (Bot) 30 0.382801D+00 -0.417026 -0.960239 Vib (Bot) 31 0.368988D+00 -0.432988 -0.996992 Vib (Bot) 32 0.349305D+00 -0.456796 -1.051811 Vib (Bot) 33 0.345833D+00 -0.461133 -1.061798 Vib (Bot) 34 0.295011D+00 -0.530161 -1.220741 Vib (Bot) 35 0.291074D+00 -0.535997 -1.234178 Vib (Bot) 36 0.279927D+00 -0.552956 -1.273228 Vib (Bot) 37 0.271354D+00 -0.566464 -1.304331 Vib (Bot) 38 0.270879D+00 -0.567225 -1.306084 Vib (Bot) 39 0.263660D+00 -0.578955 -1.333093 Vib (Bot) 40 0.255627D+00 -0.592393 -1.364035 Vib (Bot) 41 0.248864D+00 -0.604039 -1.390851 Vib (V=0) 0.206198D+12 11.314285 26.052104 Vib (V=0) 1 0.150347D+02 1.177094 2.710358 Vib (V=0) 2 0.130705D+02 1.116292 2.570357 Vib (V=0) 3 0.799197D+01 0.902654 2.078438 Vib (V=0) 4 0.719650D+01 0.857121 1.973595 Vib (V=0) 5 0.545186D+01 0.736545 1.695957 Vib (V=0) 6 0.515259D+01 0.712026 1.639499 Vib (V=0) 7 0.413846D+01 0.616839 1.420323 Vib (V=0) 8 0.383730D+01 0.584026 1.344769 Vib (V=0) 9 0.293791D+01 0.468039 1.077699 Vib (V=0) 10 0.252738D+01 0.402671 0.927184 Vib (V=0) 11 0.216428D+01 0.335313 0.772087 Vib (V=0) 12 0.204632D+01 0.310974 0.716044 Vib (V=0) 13 0.190736D+01 0.280432 0.645719 Vib (V=0) 14 0.183257D+01 0.263060 0.605718 Vib (V=0) 15 0.176218D+01 0.246049 0.566549 Vib (V=0) 16 0.165805D+01 0.219596 0.505639 Vib (V=0) 17 0.152820D+01 0.184179 0.424088 Vib (V=0) 18 0.145965D+01 0.164247 0.378193 Vib (V=0) 19 0.136211D+01 0.134213 0.309037 Vib (V=0) 20 0.133868D+01 0.126676 0.291683 Vib (V=0) 21 0.132248D+01 0.121388 0.279505 Vib (V=0) 22 0.128477D+01 0.108826 0.250580 Vib (V=0) 23 0.123647D+01 0.092184 0.212260 Vib (V=0) 24 0.121940D+01 0.086146 0.198358 Vib (V=0) 25 0.120008D+01 0.079210 0.182387 Vib (V=0) 26 0.117641D+01 0.070557 0.162464 Vib (V=0) 27 0.116980D+01 0.068112 0.156834 Vib (V=0) 28 0.116386D+01 0.065899 0.151738 Vib (V=0) 29 0.113186D+01 0.053792 0.123860 Vib (V=0) 30 0.112971D+01 0.052968 0.121963 Vib (V=0) 31 0.112141D+01 0.049765 0.114588 Vib (V=0) 32 0.110993D+01 0.045295 0.104296 Vib (V=0) 33 0.110795D+01 0.044519 0.102510 Vib (V=0) 34 0.108054D+01 0.033643 0.077465 Vib (V=0) 35 0.107855D+01 0.032842 0.075621 Vib (V=0) 36 0.107303D+01 0.030610 0.070483 Vib (V=0) 37 0.106889D+01 0.028932 0.066618 Vib (V=0) 38 0.106866D+01 0.028840 0.066406 Vib (V=0) 39 0.106526D+01 0.027455 0.063217 Vib (V=0) 40 0.106156D+01 0.025943 0.059736 Vib (V=0) 41 0.105851D+01 0.024695 0.056862 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272399D+08 7.435206 17.120194 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000000028 -0.000000086 2 9 -0.000000801 -0.000000209 0.000000386 3 9 -0.000000615 0.000000130 -0.000000079 4 8 -0.000000088 0.000000094 -0.000000107 5 1 -0.000000072 -0.000000022 0.000000034 6 7 -0.000000625 0.000000431 -0.000000494 7 7 -0.000000731 0.000000372 -0.000000408 8 7 -0.000000477 0.000000369 -0.000000397 9 7 0.000000276 -0.000000079 -0.000000001 10 7 0.000001182 -0.000000395 0.000000375 11 6 -0.000000811 0.000000442 -0.000000457 12 6 -0.000000416 0.000000387 -0.000000426 13 6 -0.000000312 0.000000292 -0.000000345 14 6 -0.000000228 0.000000127 -0.000000113 15 6 -0.000000496 0.000000013 0.000000021 16 6 -0.000000542 -0.000000052 0.000000139 17 6 -0.000000749 -0.000000104 0.000000272 18 6 -0.000000910 -0.000000130 0.000000317 19 6 -0.000000901 -0.000000117 0.000000144 20 6 -0.000000682 0.000000042 0.000000031 21 6 -0.000000099 0.000000052 -0.000000053 22 6 0.000000153 0.000000040 0.000000022 23 6 0.000000614 -0.000000107 0.000000059 24 6 0.000000518 -0.000000042 0.000000054 25 6 0.000000663 -0.000000156 0.000000139 26 6 0.000000926 -0.000000209 0.000000165 27 6 0.000001059 -0.000000233 0.000000221 28 6 0.000000927 -0.000000271 0.000000278 29 6 0.000000665 -0.000000268 0.000000260 30 6 0.000000535 -0.000000176 0.000000180 31 6 0.000001088 -0.000000370 0.000000259 32 1 -0.000001012 0.000000469 -0.000000481 33 1 -0.000000222 0.000000355 -0.000000434 34 1 -0.000000415 -0.000000058 0.000000130 35 1 -0.000001070 -0.000000228 0.000000424 36 1 -0.000000204 0.000000042 -0.000000046 37 1 0.000000809 -0.000000146 0.000000067 38 1 0.000001035 -0.000000198 0.000000105 39 1 0.000001270 -0.000000293 0.000000211 40 1 0.000000572 -0.000000275 0.000000271 41 1 0.000000333 -0.000000168 0.000000171 42 1 -0.000000414 0.000000322 -0.000000367 43 1 -0.000000135 0.000000357 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000065 RMS 0.000000012 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00072 0.00286 0.00343 0.00497 0.00621 Eigenvalues --- 0.00798 0.01106 0.01289 0.01478 0.01572 Eigenvalues --- 0.01585 0.01626 0.01748 0.01849 0.01850 Eigenvalues --- 0.01985 0.01996 0.02292 0.02335 0.02336 Eigenvalues --- 0.02434 0.02558 0.02628 0.02678 0.02722 Eigenvalues --- 0.02737 0.02857 0.03057 0.03265 0.03489 Eigenvalues --- 0.03759 0.04231 0.04282 0.04668 0.05091 Eigenvalues --- 0.05551 0.05869 0.06413 0.06419 0.07018 Eigenvalues --- 0.07340 0.07851 0.08283 0.09751 0.10607 Eigenvalues --- 0.10767 0.11037 0.11294 0.11300 0.11656 Eigenvalues --- 0.11774 0.11912 0.11933 0.12470 0.12731 Eigenvalues --- 0.13972 0.14805 0.15503 0.15537 0.16107 Eigenvalues --- 0.17684 0.17709 0.18055 0.18236 0.19024 Eigenvalues --- 0.19365 0.19582 0.19877 0.20421 0.21202 Eigenvalues --- 0.22530 0.23327 0.23507 0.24391 0.25672 Eigenvalues --- 0.26839 0.27395 0.27870 0.28227 0.29577 Eigenvalues --- 0.30837 0.31714 0.33074 0.34552 0.34581 Eigenvalues --- 0.35260 0.35560 0.35899 0.36125 0.36733 Eigenvalues --- 0.36808 0.36879 0.37100 0.37395 0.37453 Eigenvalues --- 0.37774 0.37867 0.37928 0.38287 0.38443 Eigenvalues --- 0.39633 0.40269 0.40792 0.41997 0.43244 Eigenvalues --- 0.43304 0.43407 0.44154 0.44845 0.47155 Eigenvalues --- 0.47391 0.47646 0.48207 0.49426 0.50490 Eigenvalues --- 0.51784 0.52716 0.52830 0.53486 0.54323 Eigenvalues --- 0.56024 0.62706 1.26217 Angle between quadratic step and forces= 72.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35552 0.00000 0.00000 -0.00000 -0.00000 3.35552 R2 3.20169 0.00000 0.00000 0.00000 0.00000 3.20169 R3 2.53902 -0.00000 0.00000 -0.00000 -0.00000 2.53902 R4 2.57862 0.00000 0.00000 -0.00000 -0.00000 2.57862 R5 1.82672 0.00000 0.00000 -0.00000 -0.00000 1.82672 R6 2.66490 0.00000 0.00000 -0.00000 -0.00000 2.66490 R7 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R8 2.49260 0.00000 0.00000 0.00000 0.00000 2.49260 R9 2.55521 -0.00000 0.00000 -0.00000 -0.00000 2.55521 R10 2.49553 -0.00000 0.00000 -0.00000 -0.00000 2.49553 R11 2.54855 -0.00000 0.00000 -0.00000 -0.00000 2.54855 R12 2.72241 -0.00000 0.00000 0.00000 0.00000 2.72241 R13 2.53090 -0.00000 0.00000 -0.00000 -0.00000 2.53090 R14 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.92598 0.00000 0.00000 -0.00000 -0.00000 2.92598 R19 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.96625 0.00000 0.00000 0.00000 0.00000 2.96625 R22 2.78965 -0.00000 0.00000 -0.00000 -0.00000 2.78965 R23 2.64300 -0.00000 0.00000 0.00000 0.00000 2.64300 R24 2.63792 -0.00000 0.00000 0.00000 0.00000 2.63792 R25 2.62267 -0.00000 0.00000 -0.00000 -0.00000 2.62267 R26 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R27 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R28 2.59918 -0.00000 0.00000 -0.00000 -0.00000 2.59918 R29 2.05767 -0.00000 0.00000 -0.00000 -0.00000 2.05767 R30 2.57939 -0.00000 0.00000 -0.00000 -0.00000 2.57939 R31 2.61843 -0.00000 0.00000 0.00000 0.00000 2.61843 R32 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R33 2.64175 0.00000 0.00000 0.00000 0.00000 2.64175 R34 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R35 2.78144 0.00000 0.00000 0.00000 0.00000 2.78144 R36 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R37 2.64964 -0.00000 0.00000 0.00000 0.00000 2.64964 R38 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R39 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R42 2.64936 -0.00000 0.00000 -0.00000 -0.00000 2.64936 R43 2.70255 -0.00000 0.00000 -0.00000 -0.00000 2.70255 R44 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R45 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 A1 1.55383 -0.00000 0.00000 0.00000 0.00000 1.55383 A2 1.89914 0.00000 0.00000 0.00000 0.00000 1.89914 A3 1.78695 -0.00000 0.00000 -0.00000 -0.00000 1.78695 A4 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A5 1.91508 -0.00000 0.00000 -0.00000 -0.00000 1.91508 A6 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A7 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A8 1.96000 0.00000 0.00000 0.00000 0.00000 1.96000 A9 2.01222 -0.00000 0.00000 -0.00000 -0.00000 2.01222 A10 2.15047 0.00000 0.00000 -0.00000 -0.00000 2.15047 A11 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A12 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A13 2.21527 -0.00000 0.00000 -0.00000 -0.00000 2.21527 A14 2.14184 0.00000 0.00000 0.00000 0.00000 2.14184 A15 1.96378 0.00000 0.00000 -0.00000 -0.00000 1.96378 A16 1.87651 -0.00000 0.00000 -0.00000 -0.00000 1.87651 A17 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A18 1.91892 -0.00000 0.00000 0.00000 0.00000 1.91892 A19 1.88163 0.00000 0.00000 -0.00000 -0.00000 1.88163 A20 1.91330 -0.00000 0.00000 -0.00000 -0.00000 1.91330 A21 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A22 1.94754 -0.00000 0.00000 -0.00000 -0.00000 1.94754 A23 1.95652 0.00000 0.00000 0.00000 0.00000 1.95652 A24 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 A25 1.94699 -0.00000 0.00000 0.00000 0.00000 1.94699 A26 1.84784 0.00000 0.00000 -0.00000 -0.00000 1.84784 A27 2.09231 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A29 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 A30 2.08224 -0.00000 0.00000 -0.00000 -0.00000 2.08224 A31 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A32 2.06646 0.00000 0.00000 -0.00000 -0.00000 2.06646 A33 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A34 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A35 2.12307 0.00000 0.00000 -0.00000 -0.00000 2.12307 A36 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 A37 2.07633 0.00000 0.00000 -0.00000 -0.00000 2.07633 A38 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A39 2.12651 0.00000 0.00000 0.00000 0.00000 2.12651 A40 2.06604 0.00000 0.00000 0.00000 0.00000 2.06604 A41 2.10676 0.00000 0.00000 0.00000 0.00000 2.10676 A42 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10948 A43 2.23250 0.00000 0.00000 0.00000 0.00000 2.23250 A44 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 A45 2.00771 -0.00000 0.00000 -0.00000 -0.00000 2.00771 A46 1.96476 0.00000 0.00000 -0.00000 -0.00000 1.96476 A47 2.19021 -0.00000 0.00000 0.00000 0.00000 2.19021 A48 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A49 1.94621 -0.00000 0.00000 0.00000 0.00000 1.94621 A50 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 1.99990 -0.00000 0.00000 -0.00000 -0.00000 1.99990 A53 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A54 2.19008 -0.00000 0.00000 0.00000 0.00000 2.19008 A55 2.12443 0.00000 0.00000 0.00000 0.00000 2.12444 A56 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A57 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A58 2.10682 -0.00000 0.00000 0.00000 0.00000 2.10682 A59 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A60 2.07013 0.00000 0.00000 -0.00000 -0.00000 2.07013 A61 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A62 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A63 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A64 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A65 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A66 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A67 2.09078 0.00000 0.00000 0.00000 0.00000 2.09079 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A70 2.10673 -0.00000 0.00000 0.00000 0.00000 2.10673 A71 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A72 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A73 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00515 0.00000 0.00000 0.00000 0.00000 -0.00515 D2 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D3 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D4 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13072 D5 -2.89545 -0.00000 0.00000 0.00000 0.00000 -2.89544 D6 -0.80122 0.00000 0.00000 0.00000 0.00000 -0.80122 D7 1.26809 -0.00000 0.00000 0.00000 0.00000 1.26809 D8 0.00279 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0.00000 -0.00000 -0.00000 0.01058 D27 -3.08207 -0.00000 0.00000 -0.00000 -0.00000 -3.08208 D28 -0.01197 0.00000 0.00000 0.00000 0.00000 -0.01197 D29 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D30 1.13676 0.00000 0.00000 0.00000 0.00000 1.13676 D31 -0.96894 0.00000 0.00000 0.00000 0.00000 -0.96894 D32 -3.02057 0.00000 0.00000 0.00000 0.00000 -3.02057 D33 -3.05543 -0.00000 0.00000 0.00000 0.00000 -3.05543 D34 1.12205 0.00000 0.00000 0.00000 0.00000 1.12205 D35 -0.92959 -0.00000 0.00000 0.00000 0.00000 -0.92958 D36 -0.97043 -0.00000 0.00000 0.00000 0.00000 -0.97043 D37 -3.07614 0.00000 0.00000 0.00000 0.00000 -3.07614 D38 1.15541 -0.00000 0.00000 0.00000 0.00000 1.15542 D39 -0.05338 -0.00000 0.00000 0.00000 0.00000 -0.05338 D40 -3.13352 -0.00000 0.00000 0.00000 0.00000 -3.13352 D41 1.98509 -0.00000 0.00000 0.00000 0.00000 1.98509 D42 -1.09505 -0.00000 0.00000 0.00000 0.00000 -1.09504 D43 -2.18649 0.00000 0.00000 0.00000 0.00000 -2.18649 D44 1.01655 -0.00000 0.00000 0.00000 0.00000 1.01655 D45 0.10777 -0.00000 0.00000 -0.00000 -0.00000 0.10777 D46 -3.02124 -0.00000 0.00000 -0.00000 -0.00000 -3.02124 D47 -1.94741 -0.00000 0.00000 -0.00000 -0.00000 -1.94741 D48 1.20676 -0.00000 0.00000 -0.00000 -0.00000 1.20676 D49 2.23514 -0.00000 0.00000 -0.00000 -0.00000 2.23513 D50 -0.89388 -0.00000 0.00000 -0.00000 -0.00000 -0.89388 D51 -3.10588 -0.00000 0.00000 -0.00000 -0.00000 -3.10588 D52 -0.03585 -0.00000 0.00000 -0.00000 -0.00000 -0.03585 D53 -0.02390 -0.00000 0.00000 -0.00000 -0.00000 -0.02390 D54 3.04614 0.00000 0.00000 -0.00000 -0.00000 3.04614 D55 0.06236 0.00000 0.00000 0.00000 0.00000 0.06236 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01860 0.00000 0.00000 0.00000 0.00000 -3.01860 D58 0.07755 -0.00000 0.00000 0.00000 0.00000 0.07755 D59 -3.13987 0.00000 0.00000 -0.00000 -0.00000 -3.13987 D60 -0.06341 -0.00000 0.00000 -0.00000 -0.00000 -0.06341 D61 0.07058 0.00000 0.00000 0.00000 0.00000 0.07058 D62 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D63 -3.11150 0.00000 0.00000 0.00000 0.00000 -3.11150 D64 0.10098 -0.00000 0.00000 0.00000 0.00000 0.10098 D65 0.09605 0.00000 0.00000 0.00000 0.00000 0.09606 D66 -2.97466 0.00000 0.00000 0.00000 0.00000 -2.97466 D67 -0.04177 -0.00000 0.00000 -0.00000 -0.00000 -0.04177 D68 3.02558 -0.00000 0.00000 -0.00000 -0.00000 3.02558 D69 3.05054 -0.00000 0.00000 -0.00000 -0.00000 3.05054 D70 -0.04456 0.00000 0.00000 -0.00000 -0.00000 -0.04456 D71 0.07893 -0.00000 0.00000 0.00000 0.00000 0.07893 D72 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D73 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D74 0.01105 -0.00000 0.00000 0.00000 0.00000 0.01105 D75 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D76 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D77 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D78 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D79 -3.06459 -0.00000 0.00000 -0.00003 -0.00003 -3.06463 D80 0.07644 -0.00000 0.00000 -0.00003 -0.00003 0.07641 D81 0.08935 -0.00000 0.00000 -0.00003 -0.00003 0.08932 D82 -3.05280 -0.00000 0.00000 -0.00003 -0.00003 -3.05283 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00987 -0.00000 0.00000 -0.00000 -0.00000 0.00986 D85 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D86 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D87 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D88 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D89 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D90 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D91 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13342 0.00000 0.00000 0.00000 0.00000 3.13343 D94 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D97 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D98 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D99 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D100 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D101 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D102 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D103 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D104 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D105 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D106 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.805510D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7757 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6943 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3436 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3645 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9667 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4102 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.319 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3522 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3206 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3486 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4406 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3393 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3433 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1625 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5484 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0882 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0932 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5697 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4762 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3986 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3959 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3879 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0834 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3986 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3754 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0889 -DE/DX = 0.0 ! ! R30 R(19,20) 1.365 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.398 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0813 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4719 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4017 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4021 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3859 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0846 -DE/DX = 0.0 ! ! R42 R(28,29) 1.402 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4301 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3855 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0278 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.8127 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3846 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2405 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7257 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8701 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3702 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2999 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2919 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2129 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.494 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3563 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9254 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7183 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.5166 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5162 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4108 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.946 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8095 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.624 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2516 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5858 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1003 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5881 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.5546 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8733 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8808 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5268 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5014 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3034 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1738 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3996 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4821 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.77 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6431 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.5569 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9647 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3447 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.8403 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.3752 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.7085 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.8643 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9131 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0503 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0331 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.5726 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4898 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8714 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5099 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3361 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1514 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.586 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9282 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4824 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7212 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2355 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0433 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.712 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6773 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6096 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7852 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3634 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8513 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9594 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.934 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1065 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7932 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8355 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3713 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7066 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.944 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3493 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9377 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9886 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2951 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.7801 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0834 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3773 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.8968 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.9067 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.656 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.16 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7549 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2899 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6885 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2154 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.2877 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0331 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5694 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3362 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6432 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.1958 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7837 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.3984 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.8049 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.7919 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2541 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5426 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.5556 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.6059 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5899 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6857 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9481 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.1318 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.5161 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.066 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.0635 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.2886 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.2613 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.6017 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.2497 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2004 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.0586 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5375 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.7374 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7414 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.2769 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2443 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.1748 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.1045 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.5785 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.1422 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.0637 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.2156 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.9539 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.0541 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3691 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.5307 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.5728 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0307 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.9532 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.4433 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.901 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.633 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.0441 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6879 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.2756 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.7856 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.5035 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.4353 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.3934 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.3529 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7828 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5529 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.5222 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6583 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1862 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6333 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4537 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7791 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9544 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.371 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.5901 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.3778 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.1177 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.9144 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8385 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5651 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1936 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.4028 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8555 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0892 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1757 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8795 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0726 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9311 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.532 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3265 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0687 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9985 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7905 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1423 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0864 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9564 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.981 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0238 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0371 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9811 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9198 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.321981D+01 0.818394D+01 0.272987D+02 x -0.257283D-01 -0.653947D-01 -0.218133D+00 y -0.281252D+01 -0.714872D+01 -0.238455D+02 z 0.156724D+01 0.398352D+01 0.132876D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.502831D+03 0.745119D+02 0.829057D+02 aniso 0.700380D+03 0.103786D+03 0.115477D+03 xx 0.201904D+03 0.299190D+02 0.332894D+02 yx -0.485786D+02 -0.719861D+01 -0.800953D+01 yy 0.404931D+03 0.600045D+02 0.667640D+02 zx -0.217400D+01 -0.322153D+00 -0.358444D+00 zy -0.177603D+03 -0.263181D+02 -0.292828D+02 zz 0.901660D+03 0.133612D+03 0.148664D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.19810506 17.64518509 -1.74951013 9 -0.67528675 9.22744384 -10.91225080 9 5.56815810 17.27323679 -12.40869412 8 5.16352869 13.74581995 -5.19228605 1 3.37006862 13.53919644 -4.91352011 7 9.73442733 8.22049151 -8.63288927 7 9.26480196 11.60804365 -11.20398117 7 8.96487056 12.28494143 -8.75838330 7 3.62179485 21.52761123 -4.71250485 7 -0.02994689 34.76186707 -0.46322217 6 9.72159129 9.16131959 -11.02355449 6 9.24330475 10.24220847 -7.26010849 6 8.35449653 14.85090163 -8.08399386 6 5.52901174 15.18859652 -7.40283647 6 3.80115309 14.24349104 -9.62092252 6 2.25723529 12.12608281 -9.27689327 6 0.79936062 11.26165519 -11.27833795 6 0.72526566 12.53694469 -13.59216279 6 2.32007091 14.56638791 -13.89822163 6 3.86054632 15.38514326 -11.99826139 6 4.88056097 17.87497397 -7.02197943 6 4.21799895 19.06909300 -4.78786355 6 3.38980258 20.47496506 -0.48863643 6 3.17382825 22.33812352 -2.34897529 6 2.49176020 24.99692915 -1.89959882 6 2.17761882 25.95959661 0.54798685 6 1.52876371 28.46875266 0.92537804 6 1.18439101 30.06661532 -1.15896929 6 1.49947037 29.12413601 -3.61489117 6 2.14758517 26.61255836 -3.97128566 6 0.51473044 32.65679215 -0.77648795 1 10.06996868 8.01525723 -12.67951912 1 9.07191933 10.33276752 -5.22788222 1 2.24847939 11.05517156 -7.53198772 1 -0.66192608 11.96605918 -15.00064012 1 4.89676753 19.08203161 -8.67908635 1 3.09268185 20.66080808 1.52449850 1 2.44947555 24.75865161 2.18722125 1 1.29047752 29.20292442 2.82397701 1 1.23335106 30.36431507 -5.22505989 1 2.39499396 25.86565479 -5.86305359 1 8.83684220 16.04387823 -9.68803534 1 9.47234952 15.41321945 -6.44012439 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.321981D+01 0.818394D+01 0.272987D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.321981D+01 0.818394D+01 0.272987D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.502831D+03 0.745119D+02 0.829057D+02 aniso 0.700380D+03 0.103786D+03 0.115477D+03 xx 0.202387D+03 0.299907D+02 0.333692D+02 yx -0.210889D+02 -0.312505D+01 -0.347708D+01 yy 0.633137D+03 0.938212D+02 0.104390D+03 zx 0.465718D+02 0.690122D+01 0.767865D+01 zy 0.304632D+03 0.451418D+02 0.502270D+02 zz 0.672970D+03 0.997238D+02 0.110958D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\24-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1850073644,5.343644952,7 .7234157827\F,-0.3341131184,7.4227283611,1.4516940202\F,2.9559729511,1 0.1715206846,4.811726872\O,2.7201105321,5.9281599801,5.0382810871\H,1. 7704276656,5.7505329656,5.0069915373\N,5.1670972067,6.0838669693,1.617 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SEPTEMBER 2, 1974 Job cpu time: 0 days 2 hours 58 minutes 42.3 seconds. Elapsed time: 0 days 0 hours 44 minutes 43.2 seconds. File lengths (MBytes): RWF= 1417 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 14:56:53 2023.